lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OC[C@H](O)CN1CCC(O)(c2ccccc2)CC1
InChIKey: KNWQIFLHCZAXAN-HSZRJFAPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 431.53, ALogP 3.64, HBA 5, HBD 2, PSA 70, QED 0.53
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: UHWBVAVSBQYTQW-HSZRJFAPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 434.51, ALogP 3.62, HBA 5, HBD 1, PSA 53.01, QED 0.55
Compound (SMILES): CC(=O)c1ccccc1OC[C@H](O)CN1CCC(Cc2ccccc2)CC1
InChIKey: CYURWTUTRZNZFG-OAQYLSRUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 367.49, ALogP 3.58, HBA 4, HBD 1, PSA 49.77, QED 0.72
Compound (SMILES): CC(=O)c1ccccc1OC[C@H](O)CN1CCC(O)(c2ccccc2)CC1
InChIKey: SCAHBNXOKPAADX-LJQANCHMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 369.46, ALogP 2.61, HBA 5, HBD 2, PSA 70, QED 0.73
Compound (SMILES): Cc1ccccc1N1CCN(C[C@@H](O)COc2ccccc2C(=O)CCc2ccc(Cl)cc2)CC1
InChIKey: RQGATCKDMKOCAI-RUZDIDTESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 493.05, ALogP 5.03, HBA 5, HBD 1, PSA 53.01, QED 0.4
Compound (SMILES): Cc1ccc(CCC(=O)c2ccccc2OC[C@H](O)CN2CCN(c3ccccc3C)CC2)cc1
InChIKey: XZQUTKGLNDRNRU-AREMUKBSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 472.63, ALogP 4.68, HBA 5, HBD 1, PSA 53.01, QED 0.43
Compound (SMILES): COc1ccc(CCC(=O)c2ccccc2OC[C@H](O)CN2CCN(c3ccccc3C)CC2)cc1
InChIKey: VCPQHBLOQNAZDS-RUZDIDTESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 14.13 nM (pChEMBL 7.849999904632568)
Descriptors: MW 488.63, ALogP 4.38, HBA 6, HBD 1, PSA 62.24, QED 0.4
Compound (SMILES): Cc1ccccc1N1CCN(C[C@@H](O)COc2ccccc2C(=O)CCc2ccc(Cl)c(Cl)c2)CC1
InChIKey: HOBUBSDXJVENDS-HSZRJFAPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 527.49, ALogP 5.68, HBA 5, HBD 1, PSA 53.01, QED 0.34
Compound (SMILES): CC(=O)O[C@@H](COc1ccccc1C(=O)CCc1ccccc1)CN1CCCCC1
InChIKey: KYLIMYBWENAMDS-JOCHJYFZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 409.53, ALogP 4.3, HBA 5, HBD 0, PSA 55.84, QED 0.43
Compound (SMILES): COC(=O)c1ccc(NC[C@@H](O)COc2ccccc2C(=O)CCc2ccccc2)cc1
InChIKey: VBNFKJNDCWHXKO-JOCHJYFZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 433.5, ALogP 4.14, HBA 6, HBD 2, PSA 84.86, QED 0.35
Compound (SMILES): Cc1ccccc1N1CCN(C[C@@H](O)COc2ccc(Cl)cc2C(=O)CCc2ccccc2)CC1
InChIKey: VAKXBTPVRFKFJG-RUZDIDTESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 493.05, ALogP 5.03, HBA 5, HBD 1, PSA 53.01, QED 0.4
Compound (SMILES): COc1ccc(OC[C@H](O)CN2CCN(c3ccccc3C)CC2)c(C(=O)CCc2ccccc2)c1
InChIKey: SBMCCHBYCKTJRR-RUZDIDTESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 488.63, ALogP 4.38, HBA 6, HBD 1, PSA 62.24, QED 0.4
Compound (SMILES): Cc1ccc(OC[C@H](O)CN2CCN(c3ccccc3C)CC2)c(C(=O)CCc2ccccc2)c1
InChIKey: JEEAPPYCETWERX-AREMUKBSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 472.63, ALogP 4.68, HBA 5, HBD 1, PSA 53.01, QED 0.43
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CNc1ccc(C(F)(F)F)cc1
InChIKey: WKKIOKWFNZYJJO-OAQYLSRUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 443.46, ALogP 5.37, HBA 4, HBD 2, PSA 58.56, QED 0.41
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CNc1ccc([N+](=O)[O-])cc1
InChIKey: CSJBPSQOOWBUDQ-OAQYLSRUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 420.47, ALogP 4.26, HBA 6, HBD 2, PSA 101.7, QED 0.27
Compound (SMILES): CCC(=O)N(Cc1ccccc1)C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: IIYNHMGEDICQTE-XMMPIXPASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 445.56, ALogP 4.68, HBA 4, HBD 1, PSA 66.84, QED 0.41
Compound (SMILES): CCCN(C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1)C(=O)c1ccccc1
InChIKey: MPXNGMKBHHFOKP-XMMPIXPASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 445.56, ALogP 4.79, HBA 4, HBD 1, PSA 66.84, QED 0.41
Compound (SMILES): O=C(CCc1cccc2ccccc12)c1ccccc1OC[C@H](O)CN1CCOCC1
InChIKey: ZXPWSOLCSBLNQC-JOCHJYFZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 419.52, ALogP 3.73, HBA 5, HBD 1, PSA 59, QED 0.54
Compound (SMILES): CC(C)N(C[C@@H](O)COc1ccccc1C(=O)CCc1cccc2ccccc12)C(C)C
InChIKey: UXLNGOOPOYAJCH-XMMPIXPASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 433.59, ALogP 5.51, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): CCC(=O)c1ccccc1OC[C@H](O)CN1CCC(O)(c2ccccc2)CC1
InChIKey: JZWSXDGWDPUKQK-LJQANCHMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.49, ALogP 3, HBA 5, HBD 2, PSA 70, QED 0.69
Compound (SMILES): O=C(CCc1cccc2ccccc12)c1ccccc1OC[C@H](O)CN1CCC(O)(c2ccccc2)CC1
InChIKey: NVSXFDQTCYVKHH-MUUNZHRXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 509.65, ALogP 5.38, HBA 5, HBD 2, PSA 70, QED 0.28
Compound (SMILES): CC(=O)c1cccc(OC[C@H](O)CN2CCCCC2)c1
InChIKey: FPWIQSIIEYYWPP-OAHLLOKOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 9120.11 nM (pChEMBL 5.039999961853027)
Descriptors: MW 277.36, ALogP 2.11, HBA 4, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): CC(=O)c1cccc(OC[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: XEBXRYROCRXBPW-HXUWFJFHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.44, ALogP 2.59, HBA 5, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(C(=O)c2ccccc2)CC1
InChIKey: JDHYTLQRORSYBS-RUZDIDTESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 472.59, ALogP 3.7, HBA 5, HBD 1, PSA 70.08, QED 0.46
Compound (SMILES): CC(=O)c1ccc(OC[C@H](O)CN2CCCCC2)cc1
InChIKey: GGTKFZXPSSVDSD-OAHLLOKOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 277.36, ALogP 2.11, HBA 4, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): CC(=O)c1ccc(OC[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: HCPYODFBLHRECO-HXUWFJFHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 372.44, ALogP 2.59, HBA 5, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): CN(CCN(C)S(=O)(=O)c1cccc2c(N(C)C)cccc12)C[C@@H](O)COc1ccccc1C(=O)c1ccccc1
InChIKey: PVDAZJZRXAGDLU-RUZDIDTESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 575.73, ALogP 4.13, HBA 7, HBD 1, PSA 90.39, QED 0.24
Compound (SMILES): CCCNC[C@@H](O)COc1ccc(C)cc1C(=O)c1ccccc1
InChIKey: MCVQRUTWBOKICU-QGZVFWFLSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 327.42, ALogP 2.97, HBA 4, HBD 2, PSA 58.56, QED 0.55
Compound (SMILES): CC(C)[C@H](NC[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1)c1ccccc1
InChIKey: IMSAUJVBNBXQTC-YWEHKCAJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 431.58, ALogP 5.23, HBA 4, HBD 2, PSA 58.56, QED 0.39
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN[C@@H](c1ccccc1)C1CCCCC1
InChIKey: ZOYKEAZXWHUXDZ-JOMNFKBKSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 471.64, ALogP 6.15, HBA 4, HBD 2, PSA 58.56, QED 0.31
Compound (SMILES): Cc1ccccc1N1CCN(C[C@@H](O)COc2cc(Cl)c(Cl)cc2C(=O)CCc2ccccc2)CC1
InChIKey: QDIPNTFLYXEGQD-HSZRJFAPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 527.49, ALogP 5.68, HBA 5, HBD 1, PSA 53.01, QED 0.34
Compound (SMILES): O=C1CCc2cccc(OC[C@H](O)CN3CCCCC3)c21
InChIKey: YMVZHRHXNWZPAA-CQSZACIVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 289.38, ALogP 2.04, HBA 4, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): CC(C)(C)[C@@H](NC[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1)c1ccccc1
InChIKey: NXLSPYIPMYWKMG-YWEHKCAJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 445.6, ALogP 5.62, HBA 4, HBD 2, PSA 58.56, QED 0.38
Compound (SMILES): O=C1CCc2c(OC[C@H](O)CN3CCCCC3)cccc21
InChIKey: SESZDMBIMAFNPN-CYBMUJFWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 289.38, ALogP 2.04, HBA 4, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): O=C1c2c(cccc2OC[C@H](O)CN2CCCCC2)C[C@@H]1Cc1ccccc1
InChIKey: FZKYLFTXGOKOLE-LEWJYISDSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 379.5, ALogP 3.51, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): O=C1c2cccc(OC[C@H](O)CN3CCCCC3)c2C[C@H]1Cc1ccccc1
InChIKey: DITMQNKAIRJEEF-WOJBJXKFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 379.5, ALogP 3.51, HBA 4, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): Cc1cccc(N2CCN(C[C@@H](O)COc3cccc4c3C(=O)[C@@H](Cc3ccccc3)C4)CC2)c1C
InChIKey: YGNPAKBDYVGKFA-RRPNLBNLSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 484.64, ALogP 4.46, HBA 5, HBD 1, PSA 53.01, QED 0.51
Compound (SMILES): COc1ccc(N2CCN(C[C@@H](O)COc3cccc4c3C(=O)[C@@H](Cc3ccccc3)C4)CC2)cc1
InChIKey: RLYAQPYQIVXAPN-AZGAKELHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 486.61, ALogP 3.85, HBA 6, HBD 1, PSA 62.24, QED 0.5
Compound (SMILES): O=C1c2c(cccc2OC[C@H](O)CN2CCOCC2)C[C@@H]1Cc1ccccc1
InChIKey: LJKVDKFNEQETJU-VQTJNVASSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 381.47, ALogP 2.36, HBA 5, HBD 1, PSA 59, QED 0.8
Compound (SMILES): O=C1C[C@H](CN2CCN(c3ccc(F)cc3)CC2)Oc2ccccc21
InChIKey: PBUXIMRNEAZEBK-QGZVFWFLSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 340.4, ALogP 2.98, HBA 4, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): Cc1cccc(N2CCN(C[C@H]3CC(=O)c4ccccc4O3)CC2)c1C
InChIKey: RQSLEJWOSGHYJH-GOSISDBHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 350.46, ALogP 3.46, HBA 4, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): O=C1C[C@H](CN2CCN(Cc3ccccc3)CC2)Oc2ccccc21
InChIKey: KPYUOWNNFWAQHD-GOSISDBHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.44, ALogP 2.84, HBA 4, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CC(=O)c1ccc(OC[C@H](O)CN2CCN(c3cccc(C)c3C)CC2)cc1
InChIKey: KQZDGQRWGREOJP-OAQYLSRUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 382.5, ALogP 3.07, HBA 5, HBD 1, PSA 53.01, QED 0.75
Compound (SMILES): Cc1cccc(N2CCN(C[C@@H](O)COc3ccccc3C(=O)CCc3ccccc3)CC2)c1C
InChIKey: DXOBZGMBGHYACS-AREMUKBSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 472.63, ALogP 4.68, HBA 5, HBD 1, PSA 53.01, QED 0.43
Compound (SMILES): CC(=O)c1ccc(OC[C@H](O)CN2CCN(c3ccccc3C)CC2)cc1
InChIKey: SEGPGDHIBPENAA-HXUWFJFHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 368.48, ALogP 2.76, HBA 5, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): CC(=O)c1cccc(OC[C@H](O)CN2CCN(c3cccc(C)c3C)CC2)c1
InChIKey: VCKSKOSKNCRNFE-OAQYLSRUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 382.5, ALogP 3.07, HBA 5, HBD 1, PSA 53.01, QED 0.75
Compound (SMILES): O=C([C@@H]1Oc2ccccc2[C@@H]1CCc1ccccc1)N1CCCCC1
InChIKey: LHEBGDMFEHYIPS-PZJWPPBQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 335.45, ALogP 4.18, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): c1ccc(CC[C@H]2c3ccccc3O[C@H]2CN2CCCCC2)cc1
InChIKey: GARPLAIHIRVBJF-UNMCSNQZSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 321.46, ALogP 4.65, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): C[C@H]1c2ccccc2O[C@H]1CN1CCCCC1
InChIKey: MMYNKGGNYCLPKO-WFASDCNBSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 231.34, ALogP 3.04, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CC(=O)c1cccc(OC[C@H](O)CN2CCN(c3ccccc3C)CC2)c1
InChIKey: CHFFKXISONCMED-HXUWFJFHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 368.48, ALogP 2.76, HBA 5, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): CC(=O)c1ccccc1OC[C@H](O)CN1CCN(c2cccc(C)c2C)CC1
InChIKey: TYPJRWNHYJEIDH-HXUWFJFHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 382.5, ALogP 3.07, HBA 5, HBD 1, PSA 53.01, QED 0.75
Compound (SMILES): Cc1cccc(N2CCN(C[C@@H](O)COc3ccc(C(=O)CCc4ccccc4)cc3)CC2)c1C
InChIKey: YMQPVKKJRCHZBY-HHHXNRCGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 472.63, ALogP 4.68, HBA 5, HBD 1, PSA 53.01, QED 0.43
Compound (SMILES): COc1ccc(C(=O)CCc2ccccc2)c(OC[C@H](O)CN2CCN(c3ccccc3C)CC2)c1
InChIKey: CGMZYAPKHOQKNY-RUZDIDTESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 488.63, ALogP 4.38, HBA 6, HBD 1, PSA 62.24, QED 0.4
Compound (SMILES): COc1ccc(C(=O)CCc2ccccc2)c(OC[C@H](O)CN2CCCCC2)c1
InChIKey: UCBYMVHHWYVRKB-HXUWFJFHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 397.52, ALogP 3.74, HBA 5, HBD 1, PSA 59, QED 0.62
Compound (SMILES): Cc1ccccc1N1CCN(C[C@@H](O)COc2ccccc2C(=O)CCc2ccc(N(C)C)cc2)CC1
InChIKey: OYTSKFZAPDDTCP-HHHXNRCGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 501.67, ALogP 4.44, HBA 6, HBD 1, PSA 56.25, QED 0.39
Compound (SMILES): COc1ccc(OC[C@H](O)CN2CCN(c3ccccc3C)CC2)c(C(C)=O)c1
InChIKey: CAQSWUZBWKAERC-LJQANCHMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 398.5, ALogP 2.77, HBA 6, HBD 1, PSA 62.24, QED 0.69
Compound (SMILES): CC(=O)c1cc(C)ccc1OC[C@H](O)CN1CCN(c2ccccc2C)CC1
InChIKey: KOOOVULVDNTNLZ-HXUWFJFHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 382.5, ALogP 3.07, HBA 5, HBD 1, PSA 53.01, QED 0.75
Compound (SMILES): CC(=O)c1cc(C(C)=O)c(OC[C@H](O)CN2CCN(c3ccccc3C)CC2)cc1C
InChIKey: JHSQRVVTVSSMCS-OAQYLSRUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 424.54, ALogP 3.27, HBA 6, HBD 1, PSA 70.08, QED 0.66
Compound (SMILES): CC(=O)c1ccccc1OC[C@H](O)CN1CCN(c2ccccc2C)CC1
InChIKey: UIAYDSCNHJXXHY-LJQANCHMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 368.48, ALogP 2.76, HBA 5, HBD 1, PSA 53.01, QED 0.76
Compound (SMILES): CC(=O)c1ccc(C)cc1OC[C@H](O)CN1CCN(c2ccccc2C)CC1
InChIKey: WRLCVPSRZYMWMM-HXUWFJFHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 382.5, ALogP 3.07, HBA 5, HBD 1, PSA 53.01, QED 0.75
Compound (SMILES): CC(=O)c1cc(Cl)c(Cl)cc1OC[C@H](O)CN1CCN(c2ccccc2C)CC1
InChIKey: RXCACFKQTYARPO-QGZVFWFLSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 437.37, ALogP 4.07, HBA 5, HBD 1, PSA 53.01, QED 0.66
Compound (SMILES): COc1ccc(C(=O)CCc2ccc(N(C)C)cc2)c(OC[C@H](O)CN2CCN(c3ccccc3C)CC2)c1
InChIKey: GKSSPUKWZUWPCQ-HHHXNRCGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 531.7, ALogP 4.45, HBA 7, HBD 1, PSA 65.48, QED 0.35
Compound (SMILES): CC(=O)c1ccc(OC[C@H](O)CNCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: VPBXCBOBPMBDNR-XMMPIXPASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 403.52, ALogP 4.44, HBA 4, HBD 2, PSA 58.56, QED 0.37
Compound (SMILES): Cc1ccccc1N1CCN(C[C@@H](O)COc2cccc(C(=O)CCc3ccccc3)c2)CC1
InChIKey: SQAMLCUZFXAOIV-AREMUKBSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 458.6, ALogP 4.37, HBA 5, HBD 1, PSA 53.01, QED 0.46
Compound (SMILES): O=C(CCc1ccccc1)c1cccc(OC[C@H](O)CNCCC(c2ccccc2)c2ccccc2)c1
InChIKey: FRNYASPHBUKIKS-SSEXGKCCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 493.65, ALogP 6.05, HBA 4, HBD 2, PSA 58.56, QED 0.17
Compound (SMILES): Cc1cccc(N2CCN(C[C@@H](O)COc3cccc(C(=O)CCc4ccccc4)c3)CC2)c1C
InChIKey: ASNAPVUCVQMNNL-HHHXNRCGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 472.63, ALogP 4.68, HBA 5, HBD 1, PSA 53.01, QED 0.43
Compound (SMILES): O=C(CCc1ccccc1)c1cccc(OC[C@H](O)CN2CCOCC2)c1
InChIKey: OPTCSGCPBTURPY-HXUWFJFHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 369.46, ALogP 2.57, HBA 5, HBD 1, PSA 59, QED 0.69
Compound (SMILES): O=C(CCc1ccccc1)c1ccc(OC[C@H](O)CNCCC(c2ccccc2)c2ccccc2)cc1
InChIKey: KCGHIRCECWCQOC-SSEXGKCCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 493.65, ALogP 6.05, HBA 4, HBD 2, PSA 58.56, QED 0.17
Compound (SMILES): O=C(CCc1ccccc1)c1cc(OCc2ccccc2)ccc1OC[C@H](O)CN1CCC(O)(c2ccccc2)CC1
InChIKey: MCVRVJVTDQSDFC-WJOKGBTCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 565.71, ALogP 5.8, HBA 6, HBD 2, PSA 79.23, QED 0.2
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(C[C@@H](O)COc2ccccc2C(=O)c2ccccc2)CC1
InChIKey: BIVOSBPCZHKRCZ-HXUWFJFHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 440.54, ALogP 3.21, HBA 6, HBD 1, PSA 79.31, QED 0.67
Compound (SMILES): CC(=O)c1ccccc1OC[C@H](O)CN(C(C)C)C(C)C
InChIKey: KEPGBFRUNYWLPT-OAHLLOKOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 2.75, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): O[C@@H](COc1ccccc1[C@@H](O)CCc1ccccc1)CN1CCN(Cc2ccccc2)CC1
InChIKey: OOLRNCACYMTJSD-IAPPQJPRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 460.62, ALogP 3.91, HBA 5, HBD 2, PSA 56.17, QED 0.45
Compound (SMILES): CO[C@@H](CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(Cc2ccccc2)CC1
InChIKey: CAJSNYQTDICQJO-PXJZQJOASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.65, ALogP 4.56, HBA 5, HBD 1, PSA 45.17, QED 0.42
Compound (SMILES): Cc1ccccc1N1CCN(C[C@@H](O)COc2ccccc2[C@@H](O)CCc2ccccc2)CC1
InChIKey: OTTBAXUHHJYAOQ-NAKRPHOHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 460.62, ALogP 4.22, HBA 5, HBD 2, PSA 56.17, QED 0.47
Compound (SMILES): CO[C@@H](CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccccc2C)CC1
InChIKey: COXLIDDYONYAPE-UHSQPCAPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 474.65, ALogP 4.88, HBA 5, HBD 1, PSA 45.17, QED 0.43
Compound (SMILES): Cc1cccc(N2CCN(C[C@@H](O)COc3ccccc3[C@@H](O)CCc3ccccc3)CC2)c1C
InChIKey: MJNZJLFZJKWBJT-UHSQPCAPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 474.65, ALogP 4.53, HBA 5, HBD 2, PSA 56.17, QED 0.45
Compound (SMILES): CCC(=O)c1ccccc1OC[C@H](O)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: ALSFHTIGYJWHMP-LJQANCHMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 386.47, ALogP 2.98, HBA 5, HBD 1, PSA 53.01, QED 0.71
Compound (SMILES): CCC(=O)c1ccccc1OC[C@H](O)CN(C(C)C)C(C)C
InChIKey: TVVIIPHYFHOGKH-OAHLLOKOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 307.43, ALogP 3.14, HBA 4, HBD 1, PSA 49.77, QED 0.71
Compound (SMILES): CCC(=O)c1ccccc1OC[C@H](O)CN1CCN(Cc2ccccc2)CC1
InChIKey: BYLIKFCRPYKQGH-HXUWFJFHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 382.5, ALogP 2.84, HBA 5, HBD 1, PSA 53.01, QED 0.68
Compound (SMILES): CCC(=O)c1ccccc1OC[C@H](O)CN1CCN(c2ccccc2C)CC1
InChIKey: YOPAJCGNCYGJON-LJQANCHMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 382.5, ALogP 3.15, HBA 5, HBD 1, PSA 53.01, QED 0.71
Compound (SMILES): CCC(=O)c1ccccc1OC[C@H](O)CNCCC(c1ccccc1)c1ccccc1
InChIKey: JEDQZOXVYJBREO-HSZRJFAPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 417.55, ALogP 4.83, HBA 4, HBD 2, PSA 58.56, QED 0.33
Compound (SMILES): CC(=O)c1cc(C)ccc1OC[C@H](O)CN1CCOCC1
InChIKey: VUMYHXSFCFEBMI-CQSZACIVSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.36, ALogP 1.27, HBA 5, HBD 1, PSA 59, QED 0.8
Compound (SMILES): CC(=O)c1cc(C)ccc1OC[C@H](O)CN(C(C)C)C(C)C
InChIKey: YAIBXAUTVSBBSP-MRXNPFEDSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 6165.95 nM (pChEMBL 5.210000038146973)
Descriptors: MW 307.43, ALogP 3.06, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): CC(=O)c1cc(C)ccc1OC[C@H](O)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: VCQWQXSPNPZWQZ-HXUWFJFHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 386.47, ALogP 2.9, HBA 5, HBD 1, PSA 53.01, QED 0.74
Compound (SMILES): CC(=O)c1cc(C)ccc1OC[C@H](O)CN1CCN(c2cccc(C)c2C)CC1
InChIKey: AFWCFKJAWQPAOA-OAQYLSRUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 396.53, ALogP 3.38, HBA 5, HBD 1, PSA 53.01, QED 0.73
Compound (SMILES): Cc1ccc(OC[C@H](O)CN2CCCCC2)c(C(=O)CCc2ccccc2)c1
InChIKey: JBBRCTCIFYCSDG-OAQYLSRUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 381.52, ALogP 4.04, HBA 4, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): Cc1ccc(OC[C@H](O)CN2CCOCC2)c(C(=O)CCc2ccccc2)c1
InChIKey: DMVBCSPGSPNYJD-HXUWFJFHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 383.49, ALogP 2.88, HBA 5, HBD 1, PSA 59, QED 0.67
Compound (SMILES): Cc1ccc(OC[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)c(C(=O)CCc2ccccc2)c1
InChIKey: ONEQQDKUPNMWIR-AREMUKBSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 476.59, ALogP 4.51, HBA 5, HBD 1, PSA 53.01, QED 0.44
Compound (SMILES): Cc1ccc(OC[C@H](O)CN2CCN(c3cccc(C)c3C)CC2)c(C(=O)CCc2ccccc2)c1
InChIKey: BTLCZTHZGMGQHS-HHHXNRCGSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 486.66, ALogP 4.99, HBA 5, HBD 1, PSA 53.01, QED 0.41
Compound (SMILES): Cc1ccc(NC(=S)N2CCN(C[C@@H](O)COc3ccccc3C(=O)c3ccccc3)CC2)cc1
InChIKey: BQPNIKUFINMHHB-XMMPIXPASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 489.64, ALogP 3.98, HBA 5, HBD 2, PSA 65.04, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)N2CCN(C[C@@H](O)COc3ccccc3C(=O)c3ccccc3)CC2)cc1
InChIKey: AVKDUSUJEUTFIB-XMMPIXPASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 473.57, ALogP 3.82, HBA 5, HBD 2, PSA 82.11, QED 0.49
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OC[C@@H](O)CN1CCN(C[C@@H](O)COc2ccccc2C(=O)c2ccccc2)CC1
InChIKey: DDFNGYBINAZREK-RNPORBBMSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 52.48 nM (pChEMBL 7.28000020980835)
Descriptors: MW 594.71, ALogP 3.95, HBA 8, HBD 2, PSA 99.54, QED 0.21
Compound (SMILES): CC(=O)c1cc(C)ccc1OC[C@H](O)CN1CCN(C[C@H](O)COc2ccccc2C(=O)c2ccccc2)CC1
InChIKey: OWJOVPIFAIJRFW-RRPNLBNLSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 546.66, ALogP 3.23, HBA 8, HBD 2, PSA 99.54, QED 0.32
Compound (SMILES): COc1ccc(N2CCN(C[C@@H](O)COc3ccc(C)cc3C(C)=O)CC2)cc1
InChIKey: DKYQCPXEUUHASM-HXUWFJFHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 3467.37 nM (pChEMBL 5.460000038146973)
Descriptors: MW 398.5, ALogP 2.77, HBA 6, HBD 1, PSA 62.24, QED 0.69
Compound (SMILES): CC(=O)c1cc(C)ccc1OC[C@H](O)CN1CCN(C(=O)Nc2ccc(C)cc2)CC1
InChIKey: FRWIGKWTMBNQMU-OAQYLSRUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 425.53, ALogP 3.1, HBA 5, HBD 2, PSA 82.11, QED 0.67
Compound (SMILES): CC(=O)c1cc(C)ccc1OC[C@H](O)CN1CCN(c2ccc(C)cc2)CC1
InChIKey: YBEZEPWCPZYGMO-OAQYLSRUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 382.5, ALogP 3.07, HBA 5, HBD 1, PSA 53.01, QED 0.75
Compound (SMILES): O=C(c1ccccc1)c1ccc(OC[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: HUVKXFPWQGYNJA-XMMPIXPASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 434.51, ALogP 3.62, HBA 5, HBD 1, PSA 53.01, QED 0.55
Compound (SMILES): Cc1ccccc1N1CCN(C[C@@H](O)COc2ccc(C(=O)c3ccccc3)cc2)CC1
InChIKey: MVWWYUZPHVDEHS-XMMPIXPASA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 430.55, ALogP 3.79, HBA 5, HBD 1, PSA 53.01, QED 0.55
Compound (SMILES): Cc1cccc(N2CCN(C[C@@H](O)COc3ccc(C(=O)c4ccccc4)cc3)CC2)c1C
InChIKey: MOPMTTNZFNAOHN-RUZDIDTESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 444.58, ALogP 4.1, HBA 5, HBD 1, PSA 53.01, QED 0.53
Compound (SMILES): CCC(=O)c1ccc(OC[C@H](O)CN2CCN(c3cccc(C)c3C)CC2)cc1
InChIKey: ZWUWWEKCQQQODD-OAQYLSRUSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 396.53, ALogP 3.46, HBA 5, HBD 1, PSA 53.01, QED 0.69
Compound (SMILES): CCC(=O)c1ccc(OC[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: MNTWOTUEQFPHDH-HXUWFJFHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 386.47, ALogP 2.98, HBA 5, HBD 1, PSA 53.01, QED 0.71
Compound (SMILES): CCC(=O)c1ccc(OC[C@H](O)CN2CCN(c3ccccc3C)CC2)cc1
InChIKey: KTQHKMRQFHDNHS-HXUWFJFHSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 382.5, ALogP 3.15, HBA 5, HBD 1, PSA 53.01, QED 0.71
Compound (SMILES): CCC(=O)c1ccc(OC[C@H](O)CN2CCCCC2)cc1
InChIKey: CQUDAXVIPIKFOT-OAHLLOKOSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 33113.11 nM (pChEMBL 4.480000019073486)
Descriptors: MW 291.39, ALogP 2.5, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): O=C(CCc1cccc2ccccc12)c1ccc(OC[C@H](O)CN2CCOCC2)cc1
InChIKey: HDIDFSZUKXZZDU-HSZRJFAPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: SUPPLEMENTARY: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay.  Same assay as CHEMBL914418
Measurement: EC50 = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 419.52, ALogP 3.73, HBA 5, HBD 1, PSA 59, QED 0.54