Datasets:
Sebasdi
/
absorption-pgp-v0

Dataset card Data Studio Files
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1
Drug_ID
string
Drug
string
Y
int64
10-[3-[bis(2-hydroxyethyl)amino]propyl]-4-methoxyacridin-10-ium-9-one
COc1cccc2c(=O)c3ccccc3n(CCCN(CCO)CCO)c12
1
10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]acridin-10-ium-9-one
O=c1c2ccccc2n(CCCN2CCN(CCO)CC2)c2ccccc12
1
4-methoxy-10-[4-(4-methylpiperazin-1-yl)butyl]acridin-10-ium-9-one
COc1cccc2c(=O)c3ccccc3n(CCCCN3CCN(C)CC3)c12
1
methyl 3-(4-{4,5-bis[4-(dimethylamino)phenyl]imidazol-2-yl}phenyl)propanoate
COC(=O)CCc1ccc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)cc1
1
4-{5-[4-(dimethylamino)phenyl]-2-[4-(3-methoxyprop-1-en-1-yl)phenyl]imidazol-4-yl}-N,N-dimethylaniline
COC/C=C/c1ccc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)cc1
1
4-{5-[4-(dimethylamino)phenyl]-2-[4-(3-methoxypropyl)phenyl]imidazol-4-yl}-N,N-dimethylaniline
COCCCc1ccc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)cc1
1
methyl 4-{4,5-bis[4-(dimethylamino)phenyl]imidazol-2-yl}benzoate
COC(=O)c1ccc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)cc1
1
4-{5-[4-(dimethylamino)phenyl]-2-[4-(4-methoxybutyl)phenyl]imidazol-4-yl}-N,N-dimethylaniline
COCCCCc1ccc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)cc1
1
methyl 2-(4-{4,5-bis[4-(dimethylamino)phenyl]imidazol-2-yl}phenyl)cyclopropane-1-carboxylate
COC(=O)[C@H]1C[C@H]1c1ccc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)cc1
1
4-{5-[4-(dimethylamino)phenyl]-2-{4-[3-(2-methoxyethoxy)prop-1-en-1-yl]phenyl}imidazol-4-yl}-N,N-dimethylaniline
COCCOC/C=C/c1ccc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)cc1
1
4-(2-{4-[3-(benzyloxy)prop-1-en-1-yl]phenyl}-5-[4-(dimethylamino)phenyl]imidazol-4-yl)-N,N-dimethylaniline
CN(C)c1ccc(-c2nc(-c3ccc(/C=C/COCc4ccccc4)cc3)[nH]c2-c2ccc(N(C)C)cc2)cc1
1
[(E)-3-[4-[4,5-bis(4-dimethylaminophenyl)imidazol-2-yl]phenyl]prop-2-enyl]pentanoate
CCCCC(=O)OC/C=C/c1ccc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)cc1
1
4-[5-(4-dimethylaminophenyl)-2-[4-[(E)-3-(dimethylamino)prop-1-enyl]phenyl]imidazol-3-ium-1-id-4-yl]-N,N-dimethylaniline
CN(C)C/C=C/c1ccc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)cc1
1
4-{4,5-bis[4-(dimethylamino)phenyl]-1-hexyl-1H-imidazol-2-yl}benzoic acid
CCCCCCn1c(-c2ccc(C(=O)O)cc2)nc(-c2ccc(N(C)C)cc2)c1-c1ccc(N(C)C)cc1
1
4-{5-[4-(dimethylamino)phenyl]-2-{4-[3-(morpholin-4-yl)prop-1-en-1-yl]phenyl}imidazol-4-yl}-N,N-dimethylaniline
CN(C)c1ccc(-c2nc(-c3ccc(/C=C/CN4CCOCC4)cc3)[nH]c2-c2ccc(N(C)C)cc2)cc1
1
3-(4-{4,5-bis[4-(dimethylamino)phenyl]imidazol-2-yl}phenyl)prop-2-enoic acid
CN(C)c1ccc(-c2nc(-c3ccc(/C=C/C(=O)O)cc3)[nH]c2-c2ccc(N(C)C)cc2)cc1
1
methyl 3-(4-{4,5-bis[4-(dimethylamino)phenyl]imidazol-2-yl}phenyl)prop-2-enoate
COC(=O)/C=C/c1ccc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)cc1
1
4-{4,5-bis[4-(dimethylamino)phenyl]imidazol-2-yl}phenol
CN(C)c1ccc(-c2nc(-c3ccc(O)cc3)[nH]c2-c2ccc(N(C)C)cc2)cc1
1
4-{4,5-bis[4-(dimethylamino)phenyl]-1-(2-phenylethyl)-1H-imidazol-2-yl}phenol
CN(C)c1ccc(-c2nc(-c3ccc(O)cc3)n(CCc3ccccc3)c2-c2ccc(N(C)C)cc2)cc1
1
4-{4,5-bis[4-(dimethylamino)phenyl]-1-(2-phenylethyl)-1H-imidazol-2-yl}benzoic acid
CN(C)c1ccc(-c2nc(-c3ccc(C(=O)O)cc3)n(CCc3ccccc3)c2-c2ccc(N(C)C)cc2)cc1
1
methyl 3-{4-[4-(4-aminophenyl)-5-[4-(diethylamino)phenyl]imidazol-2-yl]phenyl}prop-2-enoate
CCN(CC)c1ccc(-c2nc(-c3ccc(/C=C/C(=O)OC)cc3)[nH]c2-c2ccc(N)cc2)cc1
1
methyl 3-(4-{4,5-bis[4-(methylamino)phenyl]imidazol-2-yl}phenyl)prop-2-enoate
CNc1ccc(-c2nc(-c3ccc(/C=C/C(=O)OC)cc3)[nH]c2-c2ccc(NC)cc2)cc1
1
methyl 3-(4-{4-[4-(methylamino)phenyl]-5-[4-(propan-2-ylamino)phenyl]imidazol-2-yl}phenyl)prop-2-enoate
CNc1ccc(-c2[nH]c(-c3ccc(/C=C/C(=O)OC)cc3)nc2-c2ccc(NC(C)C)cc2)cc1
1
4-[5-(4-dimethylaminophenyl)-2-[4-[(E)-3-ethoxyprop-1-enyl]phenyl]imidazol-4-yl]-N,N-dimethylaniline
CCOC/C=C/c1ccc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)cc1
1
4-[4-[2-[4-[(Z)-3-ethoxyprop-1-enyl]phenyl]-5-(4-morpholin-4-ylphenyl)imidazol-4-yl]phenyl]morpholine
CCOC/C=C\c1ccc(-c2nc(-c3ccc(N4CCOCC4)cc3)c(-c3ccc(N4CCOCC4)cc3)[nH]2)cc1
1
4-[5-(4-dimethylaminophenyl)-2-[4-[(E)-3-ethoxyprop-1-enyl]phenyl]imidazol-4-yl]-N-methylaniline
CCOC/C=C/c1ccc(-c2nc(-c3ccc(NC)cc3)c(-c3ccc(N(C)C)cc3)[nH]2)cc1
1
4-{2-[4-(3-ethoxyprop-1-en-1-yl)phenyl]-5-[4-(methylamino)phenyl]imidazol-4-yl}-N,N-diethylaniline
CCOC/C=C/c1ccc(-c2nc(-c3ccc(NC)cc3)c(-c3ccc(N(CC)CC)cc3)[nH]2)cc1
1
4-[2-[4-[(E)-3-ethoxyprop-1-enyl]phenyl]-5-(4-pyrrolidin-1-ylphenyl)imidazol-4-yl]-N-methylaniline
CCOC/C=C/c1ccc(-c2nc(-c3ccc(NC)cc3)c(-c3ccc(N4CCCC4)cc3)[nH]2)cc1
1
4-[2-[4-[(E)-3-ethoxyprop-1-enyl]phenyl]-5-[4-(methylamino)phenyl]imidazol-4-yl]-N-propan-2-ylaniline
CCOC/C=C/c1ccc(-c2nc(-c3ccc(NC)cc3)c(-c3ccc(NC(C)C)cc3)[nH]2)cc1
1
methyl 3-(4-{4,5-bis[4-(diethylamino)phenyl]imidazol-2-yl}phenyl)prop-2-enoate
CCN(CC)c1ccc(-c2nc(-c3ccc(/C=C/C(=O)OC)cc3)[nH]c2-c2ccc(N(CC)CC)cc2)cc1
1
4-{2-[4-(3-ethoxyprop-1-en-1-yl)phenyl]-5-[4-(propan-2-ylamino)phenyl]imidazol-4-yl}-N-ethylaniline
CCNc1ccc(-c2nc(-c3ccc(/C=C/COCC)cc3)[nH]c2-c2ccc(NC(C)C)cc2)cc1
1
4-[2-[4-[(E)-3-ethoxyprop-1-enyl]phenyl]-5-(4-fluorophenyl)imidazol-4-yl]-N-propan-2-ylaniline
CCOC/C=C/c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccc(NC(C)C)cc3)[nH]2)cc1
1
4-[2-[4-[(E)-3-ethoxyprop-1-enyl]phenyl]-5-[4-(propan-2-ylamino)phenyl]imidazol-4-yl]-N-propan-2-ylaniline
CCOC/C=C/c1ccc(-c2nc(-c3ccc(NC(C)C)cc3)c(-c3ccc(NC(C)C)cc3)[nH]2)cc1
1
4-{2-[4-(3-ethoxyprop-1-en-1-yl)phenyl]imidazol-4-yl}-N,N-dipropylaniline
CCCN(CCC)c1ccc(-c2cnc(-c3ccc(/C=C/COCC)cc3)[nH]2)cc1
1
4-[4-[2-[4-[(E)-3-ethoxyprop-1-enyl]phenyl]imidazol-4-yl]phenyl]morpholine
CCOC/C=C/c1ccc(-c2ncc(-c3ccc(N4CCOCC4)cc3)[nH]2)cc1
1
4-[2-[4-[(E)-3-ethoxyprop-1-enyl]phenyl]imidazol-4-yl]-N-propan-2-ylaniline
CCOC/C=C/c1ccc(-c2ncc(-c3ccc(NC(C)C)cc3)[nH]2)cc1
1
4-[2-[4-[(E)-3-ethoxyprop-1-enyl]phenyl]imidazol-4-yl]-N-(2-methylpropyl)aniline
CCOC/C=C/c1ccc(-c2ncc(-c3ccc(NCC(C)C)cc3)[nH]2)cc1
1
methyl(E)-3-[4-[4,5-bis(4-pyrrolidin-1-ylphenyl)imidazol-2-yl]phenyl]prop-2-enoate
COC(=O)/C=C/c1ccc(-c2nc(-c3ccc(N4CCCC4)cc3)c(-c3ccc(N4CCCC4)cc3)[nH]2)cc1
1
methyl(E)-3-[4-[4,5-bis[4-[bis(prop-2-enyl)amino]phenyl]imidazol-2-yl]phenyl]prop-2-enoate
C=CCN(CC=C)c1ccc(-c2nc(-c3ccc(/C=C/C(=O)OC)cc3)[nH]c2-c2ccc(N(CC=C)CC=C)cc2)cc1
1
methyl 3-(4-{4-[4-(dimethylamino)phenyl]-5-[4-(methylamino)phenyl]imidazol-2-yl}phenyl)prop-2-enoate
CNc1ccc(-c2[nH]c(-c3ccc(/C=C/C(=O)OC)cc3)nc2-c2ccc(N(C)C)cc2)cc1
1
methyl 3-(4-{4-[4-(diethylamino)phenyl]-5-[4-(methylamino)phenyl]imidazol-2-yl}phenyl)prop-2-enoate
CCN(CC)c1ccc(-c2nc(-c3ccc(/C=C/C(=O)OC)cc3)[nH]c2-c2ccc(NC)cc2)cc1
1
methyl 3-(4-{4-[4-(dipropylamino)phenyl]-5-[4-(methylamino)phenyl]imidazol-2-yl}phenyl)prop-2-enoate
CCCN(CCC)c1ccc(-c2nc(-c3ccc(/C=C/C(=O)OC)cc3)[nH]c2-c2ccc(NC)cc2)cc1
1
methyl 3-(4-{4-[4-(dibutylamino)phenyl]-5-[4-(methylamino)phenyl]imidazol-2-yl}phenyl)prop-2-enoate
CCCCN(CCCC)c1ccc(-c2nc(-c3ccc(/C=C/C(=O)OC)cc3)[nH]c2-c2ccc(NC)cc2)cc1
1
N-{2-[({1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl}methyl)carbamoyl]phenyl}quinoline-3-carboxamide
COC(=O)/C=C/c1ccc(-c2nc(-c3ccc(N(C)C)cc3)c(-c3ccc(N)cc3)[nH]2)cc1
1
N-[2-[[(1R,2R)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl]methylcarbamoyl]phenyl]quinoline-3-carboxamide
COc1ccc(CCN2CCC[C@H]2CNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC
1
N-{2-[({1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrolidin-2-yl}methyl)carbamoyl]phenyl}quinoline-3-carboxamide
COc1ccc(CCN2CCC[C@@H]2CNC(=O)c2ccccc2NC(=O)c2cnc3ccccc3c2)cc1OC
1
N-[4-[2-[(2S)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-nitrobenzamide
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3[N+](=O)[O-])cc1)CC2
1
N-[4-[2-[(2R)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-nitrobenzamide
O=C(Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1ccccc1[N+](=O)[O-]
1
2-amino-N-[4-[2-[(2S)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]benzamide
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3N)cc1)CC2
1
N-[4-[2-[(2R)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-4-nitrobenzamide
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc1)CC2
1
4-amino-N-[4-[2-[(2R)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]benzamide
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc(N)cc3)cc1)CC2
1
4-amino-N-[4-[2-[(2S)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]benzamide
Nc1ccc(C(=O)Nc2ccc(CCN3CCc4ccccc4C3)cc2)cc1
1
N-[4-[2-[(2S)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]quinoline-3-carboxamide
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cnc4ccccc4c3)cc1)CC2
1
N-[4-[2-[(2S)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]quinoline-4-carboxamide
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccnc4ccccc34)cc1)CC2
1
2-bromo-N-[4-[2-[(2S)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]benzamide
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3Br)cc1)CC2
1
3-bromo-N-[4-[2-[(2S)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]benzamide
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc(Br)c3)cc1)CC2
1
N-[4-[2-[(2S)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]naphthalene-1-carboxamide
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cccc4ccccc34)cc1)CC2
1
N-[4-[2-[(2S)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]naphthalene-2-carboxamide
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccc4ccccc4c3)cc1)CC2
1
N-[4-[2-[(2R)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]isoquinoline-3-carboxamide
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3cc4ccccc4cn3)cc1)CC2
1
N-[4-[2-[(2R)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]-2-[(4-methylbenzoyl)amino]benzamide
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccc(C)cc3)cc1)CC2
1
2-benzamido-N-[4-[2-[(2R)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]benzamide
COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)c3ccccc3NC(=O)c3ccccc3)cc1)CC2
1
N-[2-[[4-[2-[(2R)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]phenyl]carbamoyl]phenyl]quinoline-3-carboxamide
O=C(Nc1ccccc1C(=O)Nc1ccc(CCN2CCc3ccccc3C2)cc1)c1cnc2ccccc2c1
1
1-Benzyl-3-Pyrroline
C1=CCN(Cc2ccccc2)C1
0
1-Phenylpiperazine
c1ccc(CN2CCNCC2)cc1
0
1-Phenethylpiperidine
c1ccc(CCN2CCCCC2)cc1
0
1-Benzylpiperazine
c1ccc(N2CCNCC2)cc1
0
N-chloro-1-(2-chlorophenyl)methanamine
ClNCc1ccccc1Cl
0
2,2-diphenylethanamine
NCC(c1ccccc1)c1ccccc1
0
4-(2,4-dimorpholin-4-ylpyrimido[5,4-d]pyrimidin-6-yl)morpholine
c1nc(N2CCOCC2)nc2c(N3CCOCC3)nc(N3CCOCC3)nc12
0
2-[2-hydroxyethyl-[2,4,6-tris[bis(2-hydroxyethyl)amino]pyrimido[5,4-d]pyrimidin-8-yl]amino]ethanol
OCCN(CCO)c1nc(N(CCO)CCO)c2nc(N(CCO)CCO)nc(N(CCO)CCO)c2n1
0
4-(2,4,6-trimorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-yl)morpholine
C1CN(c2nc(N3CCOCC3)c3nc(N4CCOCC4)nc(N4CCOCC4)c3n2)CCO1
0
2,4,6,8-tetra(piperidin-1-yl)pyrimido[5,4-d]pyrimidine
C1CCN(c2nc(N3CCCCC3)c3nc(N4CCCCC4)nc(N4CCCCC4)c3n2)CC1
0
1-(3-methoxyphenyl)-N,N-dimethylmethanamine
COc1cccc(CN(C)C)c1
0
2-[[2-[2-hydroxyethyl(methyl)amino]-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]ethanol
CN(CCO)c1nc(N2CCCCC2)c2nc(N(C)CCO)nc(N3CCCCC3)c2n1
0
2-N,2-N,6-N,6-N-tetramethyl-4,8-di(piperidin-1-yl)pyrimido[5,4-d]pyrimidine-2,6-diamine
CN(C)c1nc(N2CCCCC2)c2nc(N(C)C)nc(N3CCCCC3)c2n1
0
6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
COc1cc2c(cc1OC)CNCC2
0
Amoxecatine
CCN(CC)CCN(CC)CCOC(=O)c1ccc(N)cc1
0
Bencyclane
CN(C)CCCOC1(Cc2ccccc2)CCCCC1
0
Benzmalecene
C[C@H](NC1=C(O)C=C1)[C@@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1
0
Biphenamine
CCN(CC)CCOC(=O)c1cccc(-c2ccccc2)c1O
0
Buthethamate
CC[C@H](C(=O)OCCN(CC)CC)c1ccccc1
0
Chophedianol
CN(C)CC[C@@](O)(c1ccccc1)c1ccccc1Cl
0
Chlorpheniramine
CN(C)CC[C@H](c1ccc(Cl)cc1)c1ccccn1
0
Cinepazic acid
COc1cc(/C=C/C(=O)N2CCN(CC(=O)O)CC2)cc(OC)c1OC
0
Cinpropazide
COc1cc(/C=C/C2=C(NC(C)C)CN3CCN2CC3)cc(OC)c1OC
0
Cintriamide
COc1cc(/C=C/C(N)=O)cc(OC)c1OC
0
Citenamide
NC(=O)C1c2ccccc2C=Cc2ccccc21
0
Clanobutin
COc1ccc(N(CCCC(=O)O)C(=O)c2ccc(Cl)cc2)cc1
0
Cletoquine
C[C@H](CCCNCCO)Nc1ccnc2cc(Cl)ccc12
0
Clobutinol
C[C@H](CN(C)C)[C@](C)(O)Cc1ccc(Cl)cc1
0
Coralyne
COC1CC2CC3C4CC(OC)C(OC)CC4CCN3C(C)C2CC1OC
0
Cycliramine
CC(c1ccc(OC#N)cc1)c1ccc(OC#N)cc1
0
Dehydroemetine
CCC1=C(C[C@H]2NCCc3cc(OC)c(OC)cc32)C[C@H]2c3cc(OC)c(OC)cc3CCN2C1
0
Delafantrine
CN1CCN(C(=O)c2cc(S(=O)(=O)N(C)C)ccc2N)CC1
0
Dibenzylamine
c1ccc(CNCc2ccccc2)cc1
0
Diethylaniline
CCN(CC)c1ccccc1
0
Diphenamid
CN(C)C(=O)C(c1ccccc1)c1ccccc1
0
Disopyramide
CC(C)N(CC[C@@](C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
0
Drofenine
CCN(CC)CCOC(=O)[C@@H](c1ccccc1)C1CCCCC1
0
Dropropizine
OC[C@@H](O)CN1CCN(c2ccccc2)CC1
0