lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(N2CCN(C[C@@H](O)COc3ccccc3C(=O)c3ccccc3)CC2)c1C
InChIKey: MGPNVGWVWYINQN-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 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.58, ALogP 4.1, HBA 5, HBD 1, PSA 53.01, QED 0.53
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OC[C@H](O)CN1CCOCC1
InChIKey: GAOVJQOWJLABCV-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 = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 341.41, ALogP 1.99, HBA 5, HBD 1, PSA 59, QED 0.78
Compound (SMILES): O=C(CCc1cccc2ccccc12)c1ccccc1OC[C@H](O)CN1CCN(c2ccc(F)cc2)CC1
InChIKey: AQHYKALOTUQATM-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 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 512.63, ALogP 5.36, HBA 5, HBD 1, PSA 53.01, QED 0.29
Compound (SMILES): O=C(c1ccccc1)c1ccc(OC[C@H](O)CN2CCOCC2)cc1
InChIKey: BCPQCLLMYITYLC-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 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 341.41, ALogP 1.99, HBA 5, HBD 1, PSA 59, QED 0.78
Compound (SMILES): O=C(c1ccccc1)c1ccc(OC[C@H](O)CN2CCCCC2)cc1
InChIKey: QAGYZDAQFJOVLF-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 = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 339.43, ALogP 3.14, HBA 4, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): CCC(=O)c1ccc(OC[C@H](O)CN(C(C)C)C(C)C)cc1
InChIKey: XHMRUVYUHYNDCM-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 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 307.43, ALogP 3.14, HBA 4, HBD 1, PSA 49.77, QED 0.71
Compound (SMILES): O=C(c1ccccc1)c1cccc(OC[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: JLODMAOSNGLUJK-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 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 434.51, ALogP 3.62, HBA 5, HBD 1, PSA 53.01, QED 0.55
Compound (SMILES): Cc1cccc(N2CCN(C[C@@H](O)COc3cccc(C(=O)c4ccccc4)c3)CC2)c1C
InChIKey: WMDTXGCYUPWHGZ-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 = 173.78 nM (pChEMBL 6.760000228881836)
Descriptors: MW 444.58, ALogP 4.1, HBA 5, HBD 1, PSA 53.01, QED 0.53
Compound (SMILES): O=C(c1ccccc1)c1cccc(OC[C@H](O)CN2CCCCC2)c1
InChIKey: MPTXJQOIMPAXMB-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 339.44, ALogP 3.14, HBA 4, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): Cc1ccccc1N1CCN(C[C@@H](O)COc2cccc(C(=O)c3ccccc3)c2)CC1
InChIKey: LWLQRZIVDVWBMW-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 = 204.17 nM (pChEMBL 6.690000057220459)
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)CCc4cccc5ccccc45)cc3)CC2)c1C
InChIKey: FNQZNTHLCRMHPE-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 = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 522.69, ALogP 5.83, HBA 5, HBD 1, PSA 53.01, QED 0.27
Compound (SMILES): O=C(CCc1cccc2ccccc12)c1ccc(OC[C@H](O)CN2CCN(c3ccc(F)cc3)CC2)cc1
InChIKey: YGNNZOVTINYERV-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 = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 512.63, ALogP 5.36, HBA 5, HBD 1, PSA 53.01, QED 0.29
Compound (SMILES): Cc1ccccc1N1CCN(C[C@@H](O)COc2ccc(C(=O)CCc3cccc4ccccc34)cc2)CC1
InChIKey: SJOJMDUVMRWHQV-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 = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 508.66, ALogP 5.53, HBA 5, HBD 1, PSA 53.01, QED 0.29
Compound (SMILES): Cc1cccc(N2CCN(C[C@@H](O)COc3cccc(C(=O)CCc4cccc5ccccc45)c3)CC2)c1C
InChIKey: KFBUQQSFQSXIQG-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 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 522.69, ALogP 5.83, HBA 5, HBD 1, PSA 53.01, QED 0.27
Compound (SMILES): CC(C)N(C[C@@H](O)COc1ccc(C(=O)c2ccccc2)cc1)C(C)C
InChIKey: DSVSHEDAIUINKW-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 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 355.48, ALogP 3.78, HBA 4, HBD 1, PSA 49.77, QED 0.7
Compound (SMILES): O=C(c1ccccc1)c1cccc(OC[C@H](O)CN2CCOCC2)c1
InChIKey: PEIDOHWBSJTSNL-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 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 341.41, ALogP 1.99, HBA 5, HBD 1, PSA 59, QED 0.78
Compound (SMILES): O=C(CCc1cccc2ccccc12)c1ccc(OC[C@H](O)CN2CCCCC2)cc1
InChIKey: XWISGMWFTCFMIY-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 = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 417.55, ALogP 4.88, HBA 4, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): CC(C)N(C[C@@H](O)COc1ccc(C(=O)CCc2cccc3ccccc23)cc1)C(C)C
InChIKey: CJGIZXKNHCHULR-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 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 433.59, ALogP 5.51, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): O=C(CCc1cccc2ccccc12)c1cccc(OC[C@H](O)CN2CCOCC2)c1
InChIKey: LZXBWJVSLXUVJN-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 419.52, ALogP 3.73, HBA 5, HBD 1, PSA 59, QED 0.54
Compound (SMILES): O=C(CCc1cccc2ccccc12)c1cccc(OC[C@H](O)CN2CCCCC2)c1
InChIKey: OXCWCZLHAHWZQK-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 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 417.55, ALogP 4.88, HBA 4, HBD 1, PSA 49.77, QED 0.5
Compound (SMILES): CC(C)N(C[C@@H](O)COc1cccc(C(=O)CCc2cccc3ccccc23)c1)C(C)C
InChIKey: GOIGIMYQZMUGKP-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 433.59, ALogP 5.51, HBA 4, HBD 1, PSA 49.77, QED 0.4
Compound (SMILES): Cc1c(C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C[C@H](O)CN(C(C)C)C(C)C
InChIKey: SRFHYDJFFURQPU-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 435.57, ALogP 3.66, HBA 6, HBD 1, PSA 67.47, QED 0.52
Compound (SMILES): Cc1ccccc1N1CCN(C[C@@H](O)Cn2c(C)c(C(=O)c3ccccc3)c(=O)n2-c2ccccc2)CC1
InChIKey: VMAGTGDEAZSKOW-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 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 510.64, ALogP 3.67, HBA 7, HBD 1, PSA 70.71, QED 0.37
Compound (SMILES): Cc1c(C(=O)c2ccccc2)c(=O)n(C)n1C[C@H](O)CN(C(C)C)C(C)C
InChIKey: UYZSJNDVHQWHHN-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 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 373.5, ALogP 2.21, HBA 6, HBD 1, PSA 67.47, QED 0.72
Compound (SMILES): Cc1nn(C)c(OC[C@H](O)CN(C(C)C)C(C)C)c1C(=O)c1ccccc1
InChIKey: YQVOTAMVRSXTIR-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 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 373.5, ALogP 2.82, HBA 6, HBD 1, PSA 67.59, QED 0.68
Compound (SMILES): Cc1c([C@H](O)c2ccccc2)c(=O)n(-c2ccccc2)n1C[C@H](O)CN(C(C)C)C(C)C
InChIKey: GFQVZEFBKKUURV-ILBGXUMGSA-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 = 23988.33 nM (pChEMBL 4.619999885559082)
Descriptors: MW 437.58, ALogP 3.51, HBA 6, HBD 2, PSA 70.63, QED 0.54
Compound (SMILES): CCC/N=C(/CCc1ccccc1)[C@H]1C(=O)N(c2ccccc2)N=C1C
InChIKey: VVOSVUFWABRBJJ-HWNIBJRTSA-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 347.46, ALogP 4.51, HBA 3, HBD 0, PSA 45.03, QED 0.68
Compound (SMILES): CCCNC[C@@H](O)Cn1c(C)c(C(=O)CCc2ccccc2)c(=O)n1-c1ccccc1
InChIKey: MVBHWZHXSXDVEV-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 421.54, ALogP 3.12, HBA 6, HBD 2, PSA 76.26, QED 0.37
Compound (SMILES): Cc1c(C(=O)CCc2ccccc2)c(=O)n(-c2ccccc2)n1C[C@H](O)CNC(C)C
InChIKey: DNSZEGKDVYSKEE-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 = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 421.54, ALogP 3.12, HBA 6, HBD 2, PSA 76.26, QED 0.49
Compound (SMILES): Cc1c(C(=O)CCc2ccccc2)c(=O)n(-c2ccccc2)n1C[C@H](O)CNC(C)(C)C
InChIKey: KUSGGGSLNMFDSU-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 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 435.57, ALogP 3.51, HBA 6, HBD 2, PSA 76.26, QED 0.5
Compound (SMILES): CCCCNC[C@@H](O)Cn1c(C)c(C(=O)CCc2ccccc2)c(=O)n1-c1ccccc1
InChIKey: OZEXOCILYLUAHK-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 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 435.57, ALogP 3.51, HBA 6, HBD 2, PSA 76.26, QED 0.34
Compound (SMILES): Cc1c(C(=O)c2cccs2)c(=O)n(-c2ccccc2)n1C[C@H](O)CNC(C)(C)C
InChIKey: IGJVDTYLWBJYDF-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 = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 413.54, ALogP 2.99, HBA 7, HBD 2, PSA 76.26, QED 0.58
Compound (SMILES): Cc1c(C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C[C@H](O)CNC(C)C
InChIKey: VZPAOCHCLZMTIZ-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 = 83176.38 nM (pChEMBL 4.079999923706055)
Descriptors: MW 393.49, ALogP 2.54, HBA 6, HBD 2, PSA 76.26, QED 0.58
Compound (SMILES): Cc1c(C(=O)c2ccccc2)c(=O)n(-c2ccccc2)n1C[C@H](O)CNC(C)(C)C
InChIKey: CUZLGKFLNHHSCB-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 = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 407.51, ALogP 2.93, HBA 6, HBD 2, PSA 76.26, QED 0.59
Compound (SMILES): CCCNC[C@@H](O)Cn1c(C)c(C(=O)c2cccs2)c(=O)n1-c1ccccc1
InChIKey: JCKJIYACBBECQA-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 = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 399.52, ALogP 2.6, HBA 7, HBD 2, PSA 76.26, QED 0.43
Compound (SMILES): CCCNC[C@@H](O)COc1ccsc1C(=O)CCc1ccccc1
InChIKey: QRTLOSXXNXCUKQ-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 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 347.48, ALogP 3.3, HBA 5, HBD 2, PSA 58.56, QED 0.48
Compound (SMILES): CN1CCO[C@@H]2[C@@H]1c1cc(C#N)ccc1OC2(C)C
InChIKey: UAZKXJHOINNNMJ-UONOGXRCSA-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 = 61659.5 nM (pChEMBL 4.210000038146973)
Descriptors: MW 258.32, ALogP 2.1, HBA 4, HBD 0, PSA 45.49, QED 0.71
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@H]2[C@H]1OCCN2Cc1ccccc1
InChIKey: SBFAIASLTJFHJS-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 = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 334.42, ALogP 3.67, HBA 4, HBD 0, PSA 45.49, QED 0.84
Compound (SMILES): CN(CCO)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIKey: BUDHHNJXPSJFIP-UONOGXRCSA-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 = 97723.72 nM (pChEMBL 4.010000228881836)
Descriptors: MW 276.34, ALogP 1.06, HBA 5, HBD 2, PSA 76.72, QED 0.86
Compound (SMILES): CC1(C)Oc2ccc(C#N)cc2[C@H](N(CCO)Cc2ccccc2)[C@H]1O
InChIKey: OZPABPZMHGCHQW-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 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 352.43, ALogP 2.63, HBA 5, HBD 2, PSA 76.72, QED 0.86
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-CEXWTWQISA-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 388.51, ALogP 3.43, HBA 6, HBD 1, PSA 82.79, QED 0.8
Compound (SMILES): CC(C)[C@@H]1CO[C@@H]2[C@@H](N1)c1cc(C#N)ccc1OC2(C)C
InChIKey: UEAMXHLBHHUPSX-CWRNSKLLSA-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 286.38, ALogP 2.78, HBA 4, HBD 1, PSA 54.28, QED 0.86
Compound (SMILES): COc1ccccc1N1CCN([C@H]2c3ccccc3N(C(=O)c3ccc(C)cc3)[C@H](C)[C@@H]2O)CC1
InChIKey: VFQKMXCVFNZODU-MHWRTBLVSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 471.6, ALogP 4.28, HBA 5, HBD 1, PSA 56.25, QED 0.62
Compound (SMILES): CCN(CCO)[C@@H]1c2ccccc2N(C(=O)c2ccc(C)cc2)[C@H](C)[C@@H]1O
InChIKey: IZOARWHJKXCMQB-HBGVWJBISA-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 368.48, ALogP 2.76, HBA 4, HBD 2, PSA 64.01, QED 0.85
Compound (SMILES): Cc1ccc(C(=O)N2c3ccccc3[C@@H](N(CCO)Cc3ccccc3)[C@@H](O)[C@H]2C)cc1
InChIKey: UYTHVQOIQGWHAL-VANUSSGQSA-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 = 1380.38 nM (pChEMBL 5.860000133514404)
Descriptors: MW 430.55, ALogP 3.94, HBA 4, HBD 2, PSA 64.01, QED 0.62
Compound (SMILES): Cc1ccc(C(=O)N2c3ccccc3[C@H](NCc3ccccc3)[C@@H](O)[C@H]2C)cc1
InChIKey: YVRQVVQGVPOWEI-DKLXNKCPSA-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 = 3235.94 nM (pChEMBL 5.489999771118164)
Descriptors: MW 386.5, ALogP 4.24, HBA 3, HBD 2, PSA 52.57, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)N2c3ccccc3[C@H](N3CCN(Cc4ccccc4)CC3)[C@@H](O)[C@H]2C)cc1
InChIKey: HBPWGGOPZBOTJO-WWEDSPNTSA-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 455.6, ALogP 4.26, HBA 4, HBD 1, PSA 47.02, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)N2c3ccccc3[C@@H](N3CCCC3)[C@@H](O)[C@H]2C)cc1
InChIKey: LUUPFTFSICTSSR-HBGVWJBISA-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.46, ALogP 3.54, HBA 3, HBD 1, PSA 43.78, QED 0.9
Compound (SMILES): Cc1ccc(C(=O)O[C@@H]2[C@H](N3CCCC3)c3ccccc3N[C@@H]2C)cc1
InChIKey: XOERYRDAIBYLLQ-HBGVWJBISA-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 350.46, ALogP 4.17, HBA 4, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCN(CC)CCC[C@H](C)N[C@@H]1c2ccccc2N(C(=O)c2ccc(C)cc2)[C@H](C)[C@@H]1O
InChIKey: WYUVQUNKLDFJFC-MZFMZNHHSA-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 437.63, ALogP 4.55, HBA 4, HBD 2, PSA 55.81, QED 0.6
Compound (SMILES): CCN(CC)CCC[C@H](C)N[C@@H]1c2ccccc2N[C@H](C)[C@@H]1OC(=O)c1ccc(C)cc1
InChIKey: QOPNIRIEEPCFMN-MZFMZNHHSA-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 437.63, ALogP 5.18, HBA 5, HBD 2, PSA 53.6, QED 0.5
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-OKZBNKHCSA-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 = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 374.48, ALogP 3.09, HBA 6, HBD 2, PSA 91.58, QED 0.79
Compound (SMILES): CCc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OCC(C)C)cc2)cc1
InChIKey: UYNYUNLNRHHFJK-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 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 400.52, ALogP 6.05, HBA 3, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): CCOc1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(N(C)C)cc2)cc1
InChIKey: JMDIDHKUZPYSAD-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 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 387.48, ALogP 4.92, HBA 4, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(NC(C)=O)cc2)cc1
InChIKey: HEDCFQVDALVJJJ-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 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 387.44, ALogP 4.42, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): COc1ccc([C@@H]2Nc3ccccc3C(=O)N2c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: HWXGAXSEGKMXEC-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 422.48, ALogP 6.26, HBA 4, HBD 1, PSA 50.8, QED 0.41
Compound (SMILES): CC[C@H](C)c1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(OC)cc2)cc1
InChIKey: NDOBFHPAKSDNIC-BXKMTCNYSA-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 386.5, ALogP 5.98, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): CC[C@H](C)c1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc(C(C)C)cc2)cc1
InChIKey: DAVMPNDGZVXWPX-AFMDSPMNSA-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 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 398.55, ALogP 7.09, HBA 2, HBD 1, PSA 32.34, QED 0.5
Compound (SMILES): Clc1ccccc1-c1nc(N2CCCC2)c2ccccc2n1
InChIKey: NGHYEEKKFIJXDP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein expressed in MDR CCRF vcr1000 cells by daunorubicin efflux assay
Measurement: EC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 309.8, ALogP 4.55, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): Cc1ccc(-c2n[nH]c3c2[C@@H](c2ccc(N(C)C)cc2)C(C#N)=C(N)O3)cc1
InChIKey: AKVGQFWVWIASKQ-SFHVURJKSA-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 = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 371.44, ALogP 3.67, HBA 5, HBD 2, PSA 90.96, QED 0.73
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3N[C@H]2c2ccc3c(c2)OCO3)cc1
InChIKey: LVTKKCGLRCIEDG-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 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 400.48, ALogP 5.48, HBA 4, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): CCOc1ccccc1NC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccs1
InChIKey: PUMCLQFZOLPQOB-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 = 8709.64 nM (pChEMBL 5.059999942779541)
Descriptors: MW 373.5, ALogP 3.58, HBA 4, HBD 3, PSA 62.39, QED 0.7
Compound (SMILES): C[C@@]12CC[C@@H](C[C@H](c3cn4c(-c5ccc(-c6ncc[nH]6)nc5)cnc4c(N)n3)C1)N2C(=O)CO
InChIKey: XSNKMPPKXVYLQO-CCHLGUQTSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human PC3 cells assessed as reduction of phosphorylated 4E-BP1Thr37/46 level after 90 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.53, ALogP 2.38, HBA 8, HBD 3, PSA 138.32, QED 0.43
Compound (SMILES): CC[C@H](C)C[C@H](C)CCCCCCCCC(=O)N[C@H]1C[C@@H](O)[C@@H](O)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@H]([C@H](O)CC(N)=O)NC(=O)[C@H]([C@H](O)[C@@H](O)c2ccc(O)cc2)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: DQXPFAADCTZLNL-FXDJFZINSA-N
Target: Beta-1,3-glucan synthase (SINGLE PROTEIN), Candida albicans
UniProt: O13383
Assay: Inhibition of wild type Candida albicans 1,3-beta-D-glucan synthase using UDP[6,3H]-glucose as substrate after 60 mins by liquid scintillation counting analysis
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 1065.23
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OCC4CCCCC4)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: ZVTLAYDSFBBRPP-FUSAOVSLSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate SF162)(HIV-1)
UniProt: P19550
Assay: Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 3047.79
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OCCC4CCCC4)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: SJDCBSNUXXTUSV-FUSAOVSLSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate SF162)(HIV-1)
UniProt: P19550
Assay: Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 3047.79
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OCCc4ccccc4)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: VWUREDIKABYRIZ-LWUCLUTFSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate SF162)(HIV-1)
UniProt: P19550
Assay: Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 3055.77
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OCCC4CCCCC4)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: MXODLUCTZCXKND-LWUCLUTFSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate SF162)(HIV-1)
UniProt: P19550
Assay: Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA
Measurement: IC50 = 1.13 nM (pChEMBL 8.949999809265137)
Descriptors: MW 3061.82
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OCCCC4CCCCC4)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: PYNKMOGJQDYEAR-UPDOFLJLSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate SF162)(HIV-1)
UniProt: P19550
Assay: Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA
Measurement: IC50 = 5.17 nM (pChEMBL 8.289999961853027)
Descriptors: MW 3075.85
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OCCCCO)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: WUNGQEBMCJRCTM-XFXIIERMSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate SF162)(HIV-1)
UniProt: P19550
Assay: Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 3023.73
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OCCCCCO)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: HIGVWSFVMPBWPZ-NEYLYBLFSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate SF162)(HIV-1)
UniProt: P19550
Assay: Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 3037.76
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OCCSCCO)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: ZBPQTEWBQSAIKW-XFXIIERMSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate SF162)(HIV-1)
UniProt: P19550
Assay: Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 3055.8
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OCC4CCCN4)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: ZNELLOAIDCOYHK-IYKKICCHSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate SF162)(HIV-1)
UniProt: P19550
Assay: Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA
Measurement: IC50 = 5.28 nM (pChEMBL 8.279999732971191)
Descriptors: MW 3034.76
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(C(C)C)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: JDALZQQLKPSKHI-OPVWHXFWSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate SF162)(HIV-1)
UniProt: P19550
Assay: Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 2977.7
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: XLPCKUGFQALGFY-OPVWHXFWSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate SF162)(HIV-1)
UniProt: P19550
Assay: Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA
Measurement: IC50 = 2026 nM (pChEMBL 5.690000057220459)
Descriptors: MW 2991.73
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(NCC4CCCCC4)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: QKEPGANHDHCQHM-FUSAOVSLSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate SF162)(HIV-1)
UniProt: P19550
Assay: Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 3046.81
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(-c4ccccc4)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: GYGSFUNOBZXKEL-ZGFMEQRMSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate SF162)(HIV-1)
UniProt: P19550
Assay: Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 3011.72
Compound (SMILES): CC(C)C[C@@H]1NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4cnc[nH]4)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)CCSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(OCC[S+]([O-])CCO)cc1)C(=O)N3)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: UOZVVBXEDSMCTI-GUTMBJCZSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate SF162)(HIV-1)
UniProt: P19550
Assay: Displacement of soluble CD4 from HIV1 SF162 gp120 after overnight incubation by ELISA
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 3071.79
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@H](C)c1ccccc1)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: UQNNCXPNVADEGE-QAQCZSODSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Inhibition of [125I]glucagon binding towards Glucagon receptor
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 3418.8
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)CC(C)C)C(C)C
InChIKey: WCSGYAARMZFPGM-WCJVPVSSSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 532.73, ALogP 2.32, HBA 5, HBD 5, PSA 136.63, QED 0.22
Compound (SMILES): C1=NC[C@@H]([C@H]2[C@@H]3CCc4ccccc4[C@@H]32)N1
InChIKey: NZVJVCYFFNFQEF-ZOBORPQBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity was determined against serotonin reuptake site of rat in presence of [3H]paroxetine radioligand
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 212.3, ALogP 1.96, HBA 2, HBD 1, PSA 24.39, QED 0.76
Compound (SMILES): C[C@]1(Cc2ccccc2)C[C@H](Cc2ccccc2)N(C[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)C1=O
InChIKey: BPQIXTZXYOWCAK-NXOJNCAQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Potency to inhibit HIV-1 protease
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 616.8, ALogP 5.46, HBA 4, HBD 3, PSA 89.87, QED 0.2
Compound (SMILES): COc1ccc2c(c1OC)[C@]13CC[N+](C)(C)[C@H](C2)[C@]12C=C[C@]1(OC)[C@H]3N=C(c3ccccc3)[C@]1(C)C2.[I-]
InChIKey: YTLUPTQMEWWZIA-CKIJOASCSA-M
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for its ability to displace [3H]DAMGO from mu opioid receptor in hartley guinea pig brain membrane in the presence of 100 nM of DAMGO
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 485.65, ALogP 4.57, HBA 4, HBD 0, PSA 40.05, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](CCCCN)C(=O)O
InChIKey: XTEXKANGLALXRB-VZDFEWFDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibitory activity against renin from lyophilized human plasma
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1169.4
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC2(CCCCC2)[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O
InChIKey: MQYWDLSEPZPWJI-SRNFOCHHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The compound was tested for the ability to displace mu-receptor specific radioligand [3H]DAGO
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 657.82, ALogP 1.26, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@]2(CCc3ccccc3C2)C(=O)N1
InChIKey: IJZIWUAJVCVWNA-WAHOFHFDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAGO from rat brain membrane opioid receptor mu
Measurement: Ki = 8.26 nM (pChEMBL 8.079999923706055)
Descriptors: MW 578.67, ALogP -0.55, HBA 7, HBD 7, PSA 205.74, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: CEMFEUFMKALURG-ZDSVFQOUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity of compound against HIV-1 integrase
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 1792.12
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: CCYHBILUATWEPL-PIABLFQSSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1065.37
Compound (SMILES): C[C@H](N[C@H](C(=O)O)[C@@H]1CCCN1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: VJLQZOGJQSGWQV-NAKRPEOUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 313.35, ALogP -0.75, HBA 5, HBD 4, PSA 118.97, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](C)N)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(C)C)C(C)C
InChIKey: HPFBQWAZTCEDOX-QYCSCCABSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: In vitro ability to displace [125 I]CGRP from Calcitonin gene-related peptide type receptor at 4 degrees Celsius in rabbit lung; value ranges from (2-5)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 3793.31