lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(Cc1c[nH]cn1)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: KUIOELMGPFXPNX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 334.45, ALogP 4.71, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): CS(=O)(=O)N(Cc1cccnc1)c1ccc(-c2ccc(F)cc2)cc1F
InChIKey: DIMLXAZFUWCAKB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 374.41, ALogP 3.99, HBA 3, HBD 0, PSA 50.27, QED 0.68
Compound (SMILES): CC(=O)N(Cc1c[nH]cn1)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: VTTSFAQAAYHUOF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.43, ALogP 4.24, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): CCN(Cc1cnc[nH]1)c1cc(F)cc(-c2nc3ccccc3s2)c1
InChIKey: KBAQNZRYJNJHIN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 576 nM (pChEMBL 6.239999771118164)
Descriptors: MW 352.44, ALogP 4.85, HBA 4, HBD 1, PSA 44.81, QED 0.56
Compound (SMILES): NCC(=O)N(Cc1cccnc1)c1ccc(-c2nc3ccccc3s2)cc1
InChIKey: HGZPMOZVQYACMJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 13040 nM (pChEMBL 4.880000114440918)
Descriptors: MW 374.47, ALogP 3.85, HBA 5, HBD 1, PSA 72.11, QED 0.58
Compound (SMILES): CS(=O)(=O)N(Cc1c[nH]cn1)c1ccc(-c2ccc(F)cc2)cc1F
InChIKey: OQYZVVJUKASDLI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 363.39, ALogP 3.32, HBA 3, HBD 1, PSA 66.06, QED 0.76
Compound (SMILES): CC(C)Cc1ccc(-n2ccnc2)c(NC(=O)c2cnc(-c3ccccc3)s2)c1
InChIKey: XVEIEUIURLFUMR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 402.52, ALogP 5.45, HBA 5, HBD 1, PSA 59.81, QED 0.47
Compound (SMILES): CCN(Cc1c[nH]cn1)c1ccc(-c2ccc(F)cc2)cc1F
InChIKey: PSJMEQMCCNLCBN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 313.35, ALogP 4.38, HBA 2, HBD 1, PSA 31.92, QED 0.76
Compound (SMILES): CO/N=C(\C)c1ccc(-n2ccnc2)c(NC(=O)c2cncc(-c3ccccc3)n2)c1
InChIKey: CQVOELRYLBGVRX-LQKURTRISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: DNDI: Human CYP3A4 inhibition determined using 6b-hydroxylation of testosterone
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 412.45, ALogP 3.95, HBA 7, HBD 1, PSA 94.29, QED 0.38
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@H](O)C=CC4[C@@H](C2)N(C)CC[C@@]341
InChIKey: OROGSEYTTFOCAN-SQXROVMKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Scintillation Proximity Assay (SPA): Briefly, serial dilutions of the test compounds were placed in a 96-well plate to which were added SPA beads, membrane and radioligand. The assay conditions for each opioid receptor subtype are described in Table 10 below. The plates were incubated for 8 hours-overnight at room temperature, spun at 1000 rpm to pellet the SPA beads, and radioactivity was measured using the TopCount microplate Scintillation counter. Specific binding at each concentration of test compound was calculated by subtracting the non-specific binding measured in the presence of excess cold ligand. IC50 values were obtained by non-linear regression of specific binding versus concentration curves and Ki values were calculated using Kd values that were experimentally pre-determined for each lot of membrane preparations.
Measurement: Ki = 1953 nM (pChEMBL 5.710000038146973)
Descriptors: MW 299.37, ALogP 1.5, HBA 4, HBD 1, PSA 41.93, QED 0.8
Compound (SMILES): CN1[C@@H]2CC[C@H]1CC(OC(=O)[C@H](CO)c1ccccc1)C2
InChIKey: RKUNBYITZUJHSG-VFSICIBPSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 289.38, ALogP 1.93, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): O[C@H](COc1ccccc1[C@@H](O)CCc1ccccc1)CN1CCCCC1
InChIKey: FZGNNKKEFBVGIM-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 = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 369.5, ALogP 3.58, HBA 4, HBD 2, PSA 52.93, QED 0.71
Compound (SMILES): O[C@@H](COc1ccccc1[C@@H](O)CCc1ccccc1)CN1CCCCC1
InChIKey: FZGNNKKEFBVGIM-IRLDBZIGSA-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 369.51, ALogP 3.58, HBA 4, HBD 2, PSA 52.93, QED 0.71
Compound (SMILES): O[C@H](COc1ccccc1[C@H](O)CCc1ccccc1)CN1CCCCC1
InChIKey: FZGNNKKEFBVGIM-RBBKRZOGSA-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 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 369.51, ALogP 3.58, HBA 4, HBD 2, PSA 52.93, QED 0.71
Compound (SMILES): O[C@@H](COc1ccccc1[C@H](O)CCc1ccccc1)CN1CCCCC1
InChIKey: FZGNNKKEFBVGIM-IFMALSPDSA-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 369.51, ALogP 3.58, HBA 4, HBD 2, PSA 52.93, QED 0.71
Compound (SMILES): OC(CN1CCCCC1)C1Oc2ccccc2C1CCc1ccccc1
InChIKey: WXYWDEZLAOBARR-UHFFFAOYSA-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 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 351.49, ALogP 4.01, HBA 3, HBD 1, PSA 32.7, QED 0.85
Compound (SMILES): CC(C)[C@@H](CCl)N(C)[C@@H]1C2C=C(C#N)C=CC2OC(C)(C)[C@H]1O
InChIKey: HOBXSQABSDKZBJ-AEFXTWNNSA-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 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 338.88, ALogP 2.72, HBA 4, HBD 1, PSA 56.49, QED 0.8
Compound (SMILES): O=C(CCc1cccc2ccccc12)c1cccc(OCC(O)CN2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: JPIHNTRSRAFIKN-UHFFFAOYSA-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 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 512.63, ALogP 5.36, HBA 5, HBD 1, PSA 53.01, QED 0.29
Compound (SMILES): Cc1ccccc1N1CCN(CC(O)COc2cccc(C(=O)CCc3cccc4ccccc34)c2)CC1
InChIKey: FNKPBTWMGVIQGL-UHFFFAOYSA-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 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 508.66, ALogP 5.53, HBA 5, HBD 1, PSA 53.01, QED 0.29
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2C(NCc2ccccc2)C1O
InChIKey: SCWHDFQWIPKECK-UHFFFAOYSA-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 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 308.38, ALogP 2.92, HBA 4, HBD 2, PSA 65.28, QED 0.91
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@@H](NCc2ccccc2)[C@@H]1O
InChIKey: SCWHDFQWIPKECK-MSOLQXFVSA-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 = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 308.38, ALogP 2.92, HBA 4, HBD 2, PSA 65.28, QED 0.91
Compound (SMILES): CC(C)[C@@H](N[C@H]1c2ccccc2OC(C)(C)[C@@H]1O)C(=O)OC(C)(C)C
InChIKey: VGLJCHLBLTZFKA-IXDOHACOSA-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 349.47, ALogP 3.22, HBA 5, HBD 2, PSA 67.79, QED 0.82
Compound (SMILES): CC(C)[C@@H](N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O)C(=O)OC(C)(C)C
InChIKey: UPOLRZGMRKDZGN-KURKYZTESA-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 = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 374.48, ALogP 3.09, HBA 6, HBD 2, PSA 91.58, QED 0.79
Compound (SMILES): CC(C)[C@@H](C(=O)OC(C)(C)C)N(C)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIKey: IJRNJILITQTTQC-OTWHNJEPSA-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 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 388.51, ALogP 3.43, HBA 6, HBD 1, PSA 82.79, QED 0.8
Compound (SMILES): CC(C)[C@@H](C(=O)OC(C)(C)C)N(C)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIKey: IJRNJILITQTTQC-GBESFXJTSA-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 388.51, ALogP 3.43, HBA 6, HBD 1, PSA 82.79, QED 0.8
Compound (SMILES): CC(C)[C@H](C(=O)OC(C)(C)C)N(C)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIKey: IJRNJILITQTTQC-QRVBRYPASA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 388.51, ALogP 3.43, HBA 6, HBD 1, PSA 82.79, QED 0.8
Compound (SMILES): CC(NC1c2cc(C#N)ccc2OC(C)(C)C1O)C(=O)OC(C)(C)C
InChIKey: HTQRBOPBRPMVKW-UHFFFAOYSA-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 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 346.43, ALogP 2.45, HBA 6, HBD 2, PSA 91.58, QED 0.82
Compound (SMILES): C[C@H](N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O)C(=O)OC(C)(C)C
InChIKey: HTQRBOPBRPMVKW-KNXALSJPSA-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 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 346.43, ALogP 2.45, HBA 6, HBD 2, PSA 91.58, QED 0.82
Compound (SMILES): C[C@@H](C(=O)OC(C)(C)C)N(C)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIKey: PABNSZZPMRVNJZ-AFAVFJNCSA-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 = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 360.45, ALogP 2.79, HBA 6, HBD 1, PSA 82.79, QED 0.83
Compound (SMILES): C[C@@H](C(=O)OC(C)(C)C)N(C)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIKey: PABNSZZPMRVNJZ-VUCTXSBTSA-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 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 360.45, ALogP 2.79, HBA 6, HBD 1, PSA 82.79, QED 0.83
Compound (SMILES): CC(C)[C@@H]1N[C@@H]2c3cc(C#N)ccc3OC(C)(C)[C@H]2OC1=O
InChIKey: IKORTLLVHLYTSZ-ZNMIVQPWSA-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 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 300.36, ALogP 2.31, HBA 5, HBD 1, PSA 71.35, QED 0.81
Compound (SMILES): CC(C)[C@@H]1N[C@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2OC1=O
InChIKey: IKORTLLVHLYTSZ-SOUVJXGZSA-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 = 58884.37 nM (pChEMBL 4.230000019073486)
Descriptors: MW 300.36, ALogP 2.31, HBA 5, HBD 1, PSA 71.35, QED 0.81
Compound (SMILES): CC(C)[C@H]1N[C@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2OC1=O
InChIKey: IKORTLLVHLYTSZ-QLFBSQMISA-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 300.36, ALogP 2.31, HBA 5, HBD 1, PSA 71.35, QED 0.81
Compound (SMILES): C[C@@H]1N[C@H]2c3cc(C#N)ccc3OC(C)(C)[C@@H]2OC1=O
InChIKey: QRMNOLRRYBCKNV-AQUOVQTQSA-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 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 272.3, ALogP 1.67, HBA 5, HBD 1, PSA 71.35, QED 0.73
Compound (SMILES): C[C@H]1C(=O)O[C@@H]2[C@H](c3cc(C#N)ccc3OC2(C)C)N1C
InChIKey: UOUTXIQVXIJXJS-QCZZGDTMSA-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 = 28840.32 nM (pChEMBL 4.539999961853027)
Descriptors: MW 286.33, ALogP 2.02, HBA 5, HBD 0, PSA 62.56, QED 0.68
Compound (SMILES): C[C@H]1C(=O)O[C@H]2[C@@H](c3cc(C#N)ccc3OC2(C)C)N1C
InChIKey: UOUTXIQVXIJXJS-FZZIBODNSA-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 = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 286.33, ALogP 2.02, HBA 5, HBD 0, PSA 62.56, QED 0.68
Compound (SMILES): CC(C)[C@H]1C(=O)O[C@H]2[C@@H](c3cc(C#N)ccc3OC2(C)C)N1C
InChIKey: SOADWEVCMFSXPV-XHSDSOJGSA-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 = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 314.39, ALogP 2.65, HBA 5, HBD 0, PSA 62.56, QED 0.75
Compound (SMILES): CC(C)[C@@H]1C(=O)O[C@H]2[C@@H](c3cc(C#N)ccc3OC2(C)C)N1C
InChIKey: SOADWEVCMFSXPV-OAGGEKHMSA-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 = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 314.39, ALogP 2.65, HBA 5, HBD 0, PSA 62.56, QED 0.75
Compound (SMILES): CC(C)[C@@H]1C(=O)O[C@@H]2[C@H](c3cc(C#N)ccc3OC2(C)C)N1C
InChIKey: SOADWEVCMFSXPV-OWCLPIDISA-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 = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 314.39, ALogP 2.65, HBA 5, HBD 0, PSA 62.56, QED 0.75
Compound (SMILES): CC(C)[C@H]1C(=O)O[C@@H]2[C@H](c3cc(C#N)ccc3OC2(C)C)N1C
InChIKey: SOADWEVCMFSXPV-HRCADAONSA-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 = 16595.87 nM (pChEMBL 4.78000020980835)
Descriptors: MW 314.39, ALogP 2.65, HBA 5, HBD 0, PSA 62.56, QED 0.75
Compound (SMILES): CC(C)(C)OC(=O)C(Cc1ccccc1)N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIKey: MOYJDVLMCUPZOS-YPURBLFUSA-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 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 422.53, ALogP 3.67, HBA 6, HBD 2, PSA 91.58, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)C(Cc1ccccc1)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIKey: MOYJDVLMCUPZOS-WXPBMIAQSA-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 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 422.53, ALogP 3.67, HBA 6, HBD 2, PSA 91.58, QED 0.71
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@H]2N[C@@H](Cc3ccccc3)C(=O)O[C@@H]21
InChIKey: GNJYZKYKXYCUFB-UHOSZYNNSA-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 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 348.4, ALogP 2.9, HBA 5, HBD 1, PSA 71.35, QED 0.85
Compound (SMILES): CC(C)[C@@H](CO)N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIKey: LUDUBZUOROCVBO-BMFZPTHFSA-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 = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 304.39, ALogP 1.74, HBA 5, HBD 3, PSA 85.51, QED 0.79
Compound (SMILES): CC(C)[C@@H](CO)N(C)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIKey: JHAWJYVGMIDAAA-OIISXLGYSA-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 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 318.42, ALogP 2.08, HBA 5, HBD 2, PSA 76.72, QED 0.89
Compound (SMILES): CC(C)C(CO)N(C)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIKey: JHAWJYVGMIDAAA-MWSTZMHHSA-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 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 318.42, ALogP 2.08, HBA 5, HBD 2, PSA 76.72, QED 0.89
Compound (SMILES): CC(C)[C@@H](CCl)N(C)[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O
InChIKey: BKXKNFGQPIAIET-OIISXLGYSA-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 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 336.86, ALogP 3.33, HBA 4, HBD 1, PSA 56.49, QED 0.86
Compound (SMILES): CC(C)[C@@H](CCl)N(C)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIKey: BKXKNFGQPIAIET-HYVNUMGLSA-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 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 336.86, ALogP 3.33, HBA 4, HBD 1, PSA 56.49, QED 0.86
Compound (SMILES): CC(C)[C@H](N[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O)C(=O)O
InChIKey: QTJIHTVVWWIHKA-SOUVJXGZSA-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 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 318.37, ALogP 1.83, HBA 5, HBD 3, PSA 102.58, QED 0.78
Compound (SMILES): CC(C)[C@H](N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O)C(=O)O
InChIKey: QTJIHTVVWWIHKA-ZNMIVQPWSA-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 = 4786.3 nM (pChEMBL 5.320000171661377)
Descriptors: MW 318.37, ALogP 1.83, HBA 5, HBD 3, PSA 102.58, QED 0.78
Compound (SMILES): C[C@H](N[C@@H]1c2cc(C#N)ccc2OC(C)(C)[C@H]1O)C(=O)OC(C)(C)C
InChIKey: HTQRBOPBRPMVKW-XZJROXQQSA-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 = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 346.43, ALogP 2.45, HBA 6, HBD 2, PSA 91.58, QED 0.82
Compound (SMILES): CCN(CC)C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: XBYIRYDJOVXGAL-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 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 355.48, ALogP 3.58, HBA 4, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCCCC1
InChIKey: DMYOHQBLOZMDLP-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 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 367.49, ALogP 3.73, HBA 4, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): CC(C)N(C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1)C(C)C
InChIKey: YHCMGBVTONMCJM-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 383.53, ALogP 4.36, HBA 4, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): CCC(=O)c1ccccc1OC[C@H](O)CN1CCCCC1
InChIKey: PWRSYYZDBDKVDF-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 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 291.39, ALogP 2.5, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): CC(=O)c1ccccc1OC[C@H](O)CN1CCCCC1
InChIKey: CKFCUQCADGWOMJ-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 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 277.36, ALogP 2.11, HBA 4, HBD 1, PSA 49.77, QED 0.81
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccccc2)CC1
InChIKey: YTIVERZTNMKBOY-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 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 444.58, ALogP 4.06, HBA 5, HBD 1, PSA 53.01, QED 0.48
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H](O)COc2ccccc2C(=O)CCc2ccccc2)CC1
InChIKey: DZZBQXHAEAPAHL-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 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 474.6, ALogP 4.07, HBA 6, HBD 1, PSA 62.24, QED 0.42
Compound (SMILES): COc1cccc(N2CCN(C[C@@H](O)COc3ccccc3C(=O)CCc3ccccc3)CC2)c1
InChIKey: UQZZDTTUUIAATR-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 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 474.6, ALogP 4.07, HBA 6, HBD 1, PSA 62.24, QED 0.42
Compound (SMILES): COc1ccc(N2CCN(C[C@@H](O)COc3ccccc3C(=O)CCc3ccccc3)CC2)cc1
InChIKey: DKKOAQAPFLBSMV-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 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 474.6, ALogP 4.07, HBA 6, HBD 1, PSA 62.24, QED 0.42
Compound (SMILES): Cc1ccccc1N1CCN(C[C@@H](O)COc2ccccc2C(=O)CCc2ccccc2)CC1
InChIKey: LEJULLXRCKWRTM-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 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 458.6, ALogP 4.37, HBA 5, HBD 1, PSA 53.01, QED 0.46
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(Cc2ccccc2)CC1
InChIKey: FLEXENSQDQMATB-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 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 458.6, ALogP 4.06, HBA 5, HBD 1, PSA 53.01, QED 0.44
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: UQOKEVFVYZVXCW-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 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 462.57, ALogP 4.2, HBA 5, HBD 1, PSA 53.01, QED 0.46
Compound (SMILES): CN(C)C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: YDQIHWIBGKLARU-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 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 327.42, ALogP 2.8, HBA 4, HBD 1, PSA 49.77, QED 0.72
Compound (SMILES): CC(=O)c1ccccc1OC[C@H](O)CN1CCOCC1
InChIKey: QGRBFZOIRDCXLZ-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 = 67608.3 nM (pChEMBL 4.170000076293945)
Descriptors: MW 279.34, ALogP 0.96, HBA 5, HBD 1, PSA 59, QED 0.79
Compound (SMILES): CCCN(C)C[C@@H](O)COc1ccccc1C(=O)CCc1ccccc1
InChIKey: OVJLBHULUOXYFR-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 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 355.48, ALogP 3.58, HBA 4, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): CCN(CC)C[C@@H](O)COc1ccccc1C(=O)c1ccccc1
InChIKey: GMNUWTLMPFWNMY-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 = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 327.42, ALogP 3, HBA 4, HBD 1, PSA 49.77, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccccc1OC[C@H](O)CN1CCCCC1
InChIKey: QDPFVWGPFYMKCV-FBRRREGBSA-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 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 365.47, ALogP 3.81, HBA 4, HBD 1, PSA 49.77, QED 0.57
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCOCC1
InChIKey: POGUJMYEESQTCM-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 = 3630.78 nM (pChEMBL 5.440000057220459)
Descriptors: MW 369.46, ALogP 2.57, HBA 5, HBD 1, PSA 59, QED 0.69
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCC(O)(c2ccccc2)CC1
InChIKey: YQLGIKXRTZJNLK-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 = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 459.59, ALogP 4.23, HBA 5, HBD 2, PSA 70, QED 0.44
Compound (SMILES): O=C(CCc1ccccc1)c1ccc(OC[C@H](O)CN2CCCCC2)cc1
InChIKey: IHCSOZZNVAFSOX-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 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 367.49, ALogP 3.73, HBA 4, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): CO[C@H](CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCCCC1
InChIKey: IBROBEZGYAHQTA-FYYLOGMGSA-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 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 383.53, ALogP 4.23, HBA 4, HBD 1, PSA 41.93, QED 0.67
Compound (SMILES): CCCNC[C@@H](O)c1oc2ccccc2c1CC
InChIKey: GEZXOQACQRMLMK-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 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 247.34, ALogP 3.03, HBA 3, HBD 2, PSA 45.4, QED 0.77
Compound (SMILES): COc1ccccc1N1CCN(C[C@@H](O)c2oc3ccccc3c2CCc2ccccc2)CC1
InChIKey: HJWAAFLBIVYLHY-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 = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 456.59, ALogP 5.08, HBA 5, HBD 1, PSA 49.08, QED 0.4
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCC(Cc2ccccc2)CC1
InChIKey: SLRJADSWYSEKOR-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 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 457.61, ALogP 5.2, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): CCCNC[C@@H](O)COc1ccc(O)cc1C(=O)CCc1ccccc1
InChIKey: LUTWDNUXHDYZRA-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 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 357.45, ALogP 2.95, HBA 5, HBD 3, PSA 78.79, QED 0.43
Compound (SMILES): O=C(CCc1ccccc1)c1ccc(OC[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: CRSRSQNHOYZNPH-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 462.57, ALogP 4.2, HBA 5, HBD 1, PSA 53.01, QED 0.46
Compound (SMILES): O=C(CCc1ccccc1)c1cccc(OC[C@H](O)CN2CCCCC2)c1
InChIKey: HIWSPAOYMSSPJM-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 = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 367.49, ALogP 3.73, HBA 4, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): O=C(CCc1ccccc1)c1ccc(OC[C@H](O)CN2CCOCC2)cc1
InChIKey: YUMSKDDWUGOWTE-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 = 6918.31 nM (pChEMBL 5.159999847412109)
Descriptors: MW 369.46, ALogP 2.57, HBA 5, HBD 1, PSA 59, QED 0.69
Compound (SMILES): O[C@@H](COc1ccccc1[C@H](O)CCc1ccccc1)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: NMNPPYXDZREMDV-XNMGPUDCSA-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 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 464.58, ALogP 4.05, HBA 5, HBD 2, PSA 56.17, QED 0.47
Compound (SMILES): CO[C@H](CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: XCFPLLCIHJYTAQ-IXCJQBJRSA-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 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 478.61, ALogP 4.71, HBA 5, HBD 1, PSA 45.17, QED 0.43
Compound (SMILES): O=C(CCc1ccccc1)c1cccc(OC[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: YKPBKGMQMVWAGB-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 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 462.57, ALogP 4.2, HBA 5, HBD 1, PSA 53.01, QED 0.46
Compound (SMILES): CC(C)N(C[C@@H](O)COc1ccc(C(=O)CCc2ccccc2)cc1)C(C)C
InChIKey: ROPGZQQRTXTXRG-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 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 383.53, ALogP 4.36, HBA 4, HBD 1, PSA 49.77, QED 0.59
Compound (SMILES): CC(C)N(C[C@@H](O)COc1ccccc1[C@H](O)CCc1ccccc1)C(C)C
InChIKey: DNWOJSUBWJDTES-FYYLOGMGSA-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 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 385.55, ALogP 4.21, HBA 4, HBD 2, PSA 52.93, QED 0.61
Compound (SMILES): CO[C@H](CCc1ccccc1)c1ccccc1OC[C@H](O)CN(C(C)C)C(C)C
InChIKey: HOHGGHARVXUSHI-ISKFKSNPSA-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 399.58, ALogP 4.87, HBA 4, HBD 1, PSA 41.93, QED 0.55
Compound (SMILES): O=C(CCc1cccc2ccccc12)c1ccccc1OC[C@H](O)CN1CCCCC1
InChIKey: ABTCTTLEGJUQEQ-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 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 417.55, ALogP 4.88, HBA 4, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CNCC(c1ccccc1)c1ccccc1
InChIKey: FMIVAZYAYOFSEE-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 479.62, ALogP 5.66, HBA 4, HBD 2, PSA 58.56, QED 0.24
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CNC(c1ccccc1)c1ccccc1
InChIKey: KYWRASYTPSAUIR-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 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 465.59, ALogP 5.62, HBA 4, HBD 2, PSA 58.56, QED 0.27
Compound (SMILES): O=C(CCc1cccc2ccccc12)c1ccccc1OC[C@H](O)CNCCC(c1ccccc1)c1ccccc1
InChIKey: AWALKBINULQLLD-JGCGQSQUSA-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 543.71, ALogP 7.21, HBA 4, HBD 2, PSA 58.56, QED 0.11
Compound (SMILES): CO[C@H](CCc1ccccc1)c1ccccc1OC[C@H](O)CNCCC(c1ccccc1)c1ccccc1
InChIKey: DCAZAGGSPNTUCU-LXANVCGNSA-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 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 509.69, ALogP 6.56, HBA 4, HBD 2, PSA 50.72, QED 0.18
Compound (SMILES): O[C@@H](COc1ccccc1[C@H](O)CCc1ccccc1)CN1CCOCC1
InChIKey: BGSJEIFMGVDHLM-TZIWHRDSSA-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 371.48, ALogP 2.42, HBA 5, HBD 2, PSA 62.16, QED 0.71
Compound (SMILES): CO[C@H](CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCOCC1
InChIKey: CHMBYHSJYWRQPA-IFMALSPDSA-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 385.5, ALogP 3.08, HBA 5, HBD 1, PSA 51.16, QED 0.68
Compound (SMILES): CCCNC[C@@H](O)COc1ccc(OCc2ccccc2)cc1C(=O)CCc1ccccc1
InChIKey: XTBRTGWDWTYTTK-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 = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 447.58, ALogP 4.82, HBA 5, HBD 2, PSA 67.79, QED 0.27
Compound (SMILES): O=C(CCc1ccccc1)c1cc(OCc2ccccc2)ccc1OC[C@H](O)CN1CCCCC1
InChIKey: YRJZDYAKHCFJLP-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 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 473.61, ALogP 5.31, HBA 5, HBD 1, PSA 59, QED 0.36
Compound (SMILES): O=C(CCc1ccccc1)c1cc(O)ccc1OC[C@H](O)CN1CCCCC1
InChIKey: HNTYJJIDGXCTPP-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 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 383.49, ALogP 3.43, HBA 5, HBD 2, PSA 70, QED 0.65
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CNCCC(c1ccccc1)c1ccccc1
InChIKey: BSYXRZZXKDWSGO-GDLZYMKVSA-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 493.65, ALogP 6.05, HBA 4, HBD 2, PSA 58.56, QED 0.17
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CNc1ccccc1
InChIKey: YHTIQUARFRYUQD-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 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 375.47, ALogP 4.35, HBA 4, HBD 2, PSA 58.56, QED 0.52
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1OC[C@H](O)CNC1CCCCC1
InChIKey: TUMXELFPWCWNDA-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 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 381.52, ALogP 4.16, HBA 4, HBD 2, PSA 58.56, QED 0.61
Compound (SMILES): CC(C)N(C[C@@H](O)COc1ccc(O)cc1C(=O)CCc1ccccc1)C(C)C
InChIKey: JSNDCQGRLFHLCA-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 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 399.53, ALogP 4.07, HBA 5, HBD 2, PSA 70, QED 0.56
Compound (SMILES): CC(C)N(C[C@@H](O)COc1ccc(OCc2ccccc2)cc1C(=O)CCc1ccccc1)C(C)C
InChIKey: UTJYXDBWBWOMTF-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 = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 489.66, ALogP 5.94, HBA 5, HBD 1, PSA 59, QED 0.28
Compound (SMILES): O=C(CCc1ccccc1)c1cc(OCc2ccccc2)ccc1OC[C@H](O)CN1CCN(Cc2ccccc2)CC1
InChIKey: GUKJTWYUEMCIOS-JGCGQSQUSA-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 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 564.73, ALogP 5.64, HBA 6, HBD 1, PSA 62.24, QED 0.2
Compound (SMILES): O=C(CCc1ccccc1)c1cc(O)ccc1OC[C@H](O)CN1CCN(Cc2ccccc2)CC1
InChIKey: PSWWQPWWEQLNIU-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 = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 474.6, ALogP 3.77, HBA 6, HBD 2, PSA 73.24, QED 0.41
Compound (SMILES): CC(C)O[C@H](CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCCCC1
InChIKey: GMKIJWJMLADROB-ZEQKJWHPSA-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 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 411.59, ALogP 5.01, HBA 4, HBD 1, PSA 41.93, QED 0.56
Compound (SMILES): CC(C)(C)O[C@H](CCc1ccccc1)c1ccccc1OC[C@H](O)CN1CCCCC1
InChIKey: FOPMMEATYUWXQX-ZEQKJWHPSA-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 425.61, ALogP 5.4, HBA 4, HBD 1, PSA 41.93, QED 0.55