lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)O.N/N=C(\N)NCCC[C@H](N)C(=O)O
InChIKey: ZOEABACYRKOQKC-WCCKRBBISA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Binding affinity to truncated iNOS construct (1-490) by spectral assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 189.22, ALogP -2.04, HBA 4, HBD 5, PSA 139.75, QED 0.11
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCC(C(=O)O)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: CKMRQMKRECHPQM-GXVQPTNUSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 559.61, ALogP 2.05, HBA 10, HBD 3, PSA 159.9, QED 0.33
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)c2cc1C(N)=O
InChIKey: IAYJLHOAEWIYAY-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 427.46, ALogP 4.18, HBA 5, HBD 2, PSA 103.54, QED 0.48
Compound (SMILES): COCCNC(=O)c1cccc2cc(Oc3ccnc4cc(OC)ccc34)ccc12
InChIKey: AOSZKTUKGKSFAV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 402.45, ALogP 4.57, HBA 5, HBD 1, PSA 69.68, QED 0.46
Compound (SMILES): COc1ccc2c(Oc3ccc4c(C(N)=O)cccc4c3)ccnc2c1
InChIKey: ISVKXCPIKLZVQW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 344.37, ALogP 4.29, HBA 4, HBD 1, PSA 74.44, QED 0.6
Compound (SMILES): COc1ccc2c(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)ccnc2c1
InChIKey: VCDOUBNPUAACRA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 384.44, ALogP 5.08, HBA 4, HBD 1, PSA 60.45, QED 0.52
Compound (SMILES): C=CCN(/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)C(=O)CC[C@@H]12)CC=C
InChIKey: QIUASFSNWYMDFS-NILGECQDSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 525.6, ALogP 3.13, HBA 9, HBD 1, PSA 119.44, QED 0.29
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)c2cc1OC
InChIKey: XBINIPRQWSOQIE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 457.49, ALogP 5.48, HBA 6, HBD 1, PSA 82.15, QED 0.43
Compound (SMILES): COc1cc2nccc(N(C)c3ccc4c(C(=O)Nc5ccc(Cl)cc5)cccc4c3)c2cc1OC
InChIKey: XGTBKSVZQRIRGR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 > 1400 nM (pChEMBL 5.854000091552734)
Descriptors: MW 497.98, ALogP 7.08, HBA 5, HBD 1, PSA 63.69, QED 0.27
Compound (SMILES): C#Cc1ccc(S(N)(=O)=O)cc1
InChIKey: OQPUCENNUFNCQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as Ki by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 181.22, ALogP 0.32, HBA 2, HBD 1, PSA 60.16, QED 0.63
Compound (SMILES): COc1ccc2c(c1)c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIKey: SHHVJVSDLZXOHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 4.571 nM (pChEMBL 8.34000015258789)
Descriptors: MW 369.51, ALogP 4.94, HBA 4, HBD 0, PSA 40.46, QED 0.7
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2cccnc2)cc1)C[C@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: QPEXKJZILBODNL-DCXWOTQGSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 679.82, ALogP 4.1, HBA 8, HBD 5, PSA 153.12, QED 0.14
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(Br)cc1)C(=O)CC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: FPXYCCHKLAQWFU-AYZRFRAKSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 723.67, ALogP 4.11, HBA 7, HBD 5, PSA 157.3, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3cc(Oc4ccccc4)ccc32)cc1
InChIKey: YGIRSICDKYFKJO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.44, ALogP 2.89, HBA 6, HBD 3, PSA 122.88, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3cc(CO)ccc32)cc1
InChIKey: NBJFUFLDDIMRFK-ZSOIEALJSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 345.38, ALogP 1.23, HBA 5, HBD 4, PSA 121.52, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(I)cc32)cc1
InChIKey: VRRFNXAZWIOJGC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 442.24, ALogP 1.71, HBA 5, HBD 3, PSA 113.65, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc(F)cc32)cc1
InChIKey: GKECVYSOZOUGQC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 334.33, ALogP 1.24, HBA 5, HBD 3, PSA 113.65, QED 0.73
Compound (SMILES): COc1cc2ncnc(Oc3ccc4c(C(N)=O)cccc4c3)c2cc1OC
InChIKey: ZYYNXHSAMWEIKK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 375.38, ALogP 3.69, HBA 6, HBD 1, PSA 96.56, QED 0.57
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCC(c3ccccc3)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: HROOKPMCLZTXOG-OATSTQGVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 591.7, ALogP 4.13, HBA 9, HBD 2, PSA 122.6, QED 0.38
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCC(C(=O)OC)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: ORVMTYASJRFINM-WAVMTNIYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 573.64, ALogP 2.14, HBA 11, HBD 2, PSA 148.9, QED 0.28
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(C)CCCN(C)C)C2=C(O)C(=O)C3=C([C@H](O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: GCOBJOXGTRHUOX-MMHCEHLOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 504.62, ALogP 1.57, HBA 9, HBD 3, PSA 119.77, QED 0.35
Compound (SMILES): COCCNC(=O)c1cccc2cc(Oc3ncnc4cc(OC)c(OC)cc34)ccc12
InChIKey: PGINJTUIQUFAPP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 433.46, ALogP 3.97, HBA 7, HBD 1, PSA 91.8, QED 0.42
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCCC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: OKPJBIIWOHCTOK-DROVPKGLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 501.58, ALogP 2.35, HBA 9, HBD 2, PSA 122.6, QED 0.44
Compound (SMILES): Nc1nc(OCc2cccc3ccccc23)c2nc[nH]c2n1
InChIKey: WMCGLLJXPTTZSI-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 5786.3 nM (pChEMBL 5.239999771118164)
Descriptors: MW 291.31, ALogP 2.67, HBA 5, HBD 2, PSA 89.71, QED 0.61
Compound (SMILES): COc1cc2nccc(Nc3ccc4c(C(=O)Nc5ccc(Cl)cc5)cccc4c3)c2cc1OC
InChIKey: BMOOIPUTRDUUMJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 483.96, ALogP 7.05, HBA 5, HBD 2, PSA 72.48, QED 0.27
Compound (SMILES): CCCCN(C)/C=C1/C(=O)O[C@H](COC)[C@@]2(C)C1=C(O)C(=O)C1=C2[C@H](OC(C)=O)C[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: RWJMVOYUFSPBIF-BNNBOEQISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 517.62, ALogP 2.98, HBA 9, HBD 2, PSA 122.6, QED 0.39
Compound (SMILES): COc1cc2nccc(Oc3cc4cccc(C(=O)Nc5ccc(Cl)cc5)c4cn3)c2cc1OC
InChIKey: WUANCPLKWGTTNL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 485.93, ALogP 6.5, HBA 6, HBD 1, PSA 82.57, QED 0.3
Compound (SMILES): C#CCOc1nc(N)nc2[nH]cnc12
InChIKey: MVZMHAXNJPJZIS-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: Inhibition of AGT activity to 50% of control rate in HT-29 cell extract
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 189.18, ALogP -0.05, HBA 5, HBD 2, PSA 89.71, QED 0.65
Compound (SMILES): COc1cccc2c1c(C(=O)C1C(C)(C)C1(C)C)cn2CC1CCOCC1
InChIKey: OJELZJGBPRGETA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 369.51, ALogP 4.94, HBA 4, HBD 0, PSA 40.46, QED 0.7
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3c(O)cccc23)C1(C)C
InChIKey: UXNSOSUWFQBTCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 355.48, ALogP 4.64, HBA 4, HBD 1, PSA 51.46, QED 0.81
Compound (SMILES): N[C@H]1CCCC[C@H]1NC(=O)P(=O)(O)O
InChIKey: XHCXISPZIHYKQD-NTSWFWBYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of MMP12
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.18, ALogP 0.14, HBA 3, HBD 4, PSA 112.65, QED 0.5
Compound (SMILES): N[C@@H]1CCCC[C@H]1NC(=O)P(=O)(O)O
InChIKey: XHCXISPZIHYKQD-PHDIDXHHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 222.18, ALogP 0.14, HBA 3, HBD 4, PSA 112.65, QED 0.5
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@](Cc1ccccc1)(O[Si](C)(C)C(C)(C)C)C(=O)N[C@H]1c2ccccc2C[C@H]1O[Si](C)(C)C(C)(C)C)Cc1ccc(Br)cc1)C(C)(C)C
InChIKey: SEUUHWOISBBTHV-HGHVATJYSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 938.21
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@](Cc1ccccc1)(O[Si](C)(C)C(C)(C)C)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(Br)cc1)C(C)(C)C
InChIKey: LIPFOEZBIBFSHB-UATCYUFCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 823.95
Compound (SMILES): CC(C)(C)c1ccc2c(c1)NC(=O)/C2=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: IOFRDNNBBRCZCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.45, ALogP 2.4, HBA 5, HBD 3, PSA 113.65, QED 0.72
Compound (SMILES): NC(=O)c1cccc2c1/C(=N/Nc1ccc(S(N)(=O)=O)cc1)C(=O)N2
InChIKey: OZSLNXHNDFPMPJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.37, ALogP 0.2, HBA 6, HBD 4, PSA 156.74, QED 0.57
Compound (SMILES): CC(C)C1CCC(N2CCC(C(N)=O)(c3ccccc3F)CC2)CC1
InChIKey: QBQUJQMXMJYXBA-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 346.49, ALogP 3.86, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): CC(C)(C)C1CCC(N2CCC(C(N)=O)(c3ccccc3F)CC2)CC1
InChIKey: FVLUEICGTGFFBL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human NOP receptor expressed in HEK293 cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 360.52, ALogP 4.25, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): COc1cc2ncnc(Oc3ccc4c(C(=O)NC5CC5)cccc4c3)c2cc1OC
InChIKey: JLBAXNKYJZOYGQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 415.45, ALogP 4.48, HBA 6, HBD 1, PSA 82.57, QED 0.5
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCN(CCCN(C)C)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: UDHPBLMQLLIOEJ-BXQOSRMJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 601.74, ALogP 1.82, HBA 11, HBD 2, PSA 129.08, QED 0.31
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCN(CCN3CCOCC3)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: WUWRIAFFRISJBW-IHIZDZNISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 629.75, ALogP 1.2, HBA 12, HBD 2, PSA 138.31, QED 0.31
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N2CCN(CCCN3CCOCC3)CC2)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: YLAAOBXDUSJAMK-LALVPESZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K expressed in Escherichia coli by microtiter plate-based fluorescence polarization assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 643.78, ALogP 1.59, HBA 12, HBD 2, PSA 138.31, QED 0.29
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/NCCCN(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: JUZGWMNNWUFWNL-BNNBOEQISA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 532.63, ALogP 1.79, HBA 10, HBD 3, PSA 134.63, QED 0.24
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(N)=O)cccc4c3)c2cc1OC
InChIKey: FNVQWFPDIYQCSF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 374.4, ALogP 4.3, HBA 5, HBD 1, PSA 83.67, QED 0.56
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/NC(C)(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: YYEDILUQYWGXJC-VPWWIQQVSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 503.59, ALogP 2.64, HBA 9, HBD 3, PSA 131.39, QED 0.39
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccc(Cl)cc5)ccnc4c3)c2cc1OC
InChIKey: RRBXHERNTPHTQX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 485.93, ALogP 6.5, HBA 6, HBD 1, PSA 82.57, QED 0.3
Compound (SMILES): COC[C@H]1OC(=O)/C(=C/N(C)C(C)(C)C)C2=C(O)C(=O)C3=C([C@H](OC(C)=O)C[C@]4(C)[C@@H](O)CC[C@@H]34)[C@]21C
InChIKey: YDFVIIKHTIIABF-MNORPUJZSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 517.62, ALogP 2.98, HBA 9, HBD 2, PSA 122.6, QED 0.43
Compound (SMILES): COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccc(Cl)cc5)cccc4c3F)c2cc1OC
InChIKey: ZNNAAXZOLAOTRD-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 502.93, ALogP 7.24, HBA 5, HBD 1, PSA 69.68, QED 0.26
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3cc(O)ccc23)C1(C)C
InChIKey: YNHUJCRFFWWTHM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 355.48, ALogP 4.64, HBA 4, HBD 1, PSA 51.46, QED 0.81
Compound (SMILES): CC1(C)C(C(=O)c2cn(CC3CCOCC3)c3ccc(O)cc23)C1(C)C
InChIKey: DBXZDGMTWMJNOG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human recombinant CB2 receptor expressed in HEK cells
Measurement: Ki = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 355.48, ALogP 4.64, HBA 4, HBD 1, PSA 51.46, QED 0.81
Compound (SMILES): O=C1N/C(=N\c2nccs2)S/C1=C/c1ccccc1Cl
InChIKey: GVUBHGTVRUVUNG-JXMROGBWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant GST-fused SHP2 using p-nitrophenyl phosphate as substrate
Measurement: Ki = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 321.81, ALogP 3.69, HBA 5, HBD 1, PSA 54.35, QED 0.86
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)c1nc2ccccc2n2cncc12
InChIKey: ZFJHQSXBIVDDAY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 357.2, ALogP 4.44, HBA 4, HBD 1, PSA 59.29, QED 0.58
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2ccncc2)cc1)C(C)(C)C
InChIKey: MXBJTNCGIKKFSM-IBHRRMRLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 707.87, ALogP 4.88, HBA 8, HBD 5, PSA 153.12, QED 0.12
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(CCC[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)Cc1ccc(-c2ccsc2)cc1)C(C)(C)C
InChIKey: OHWLHRVHIJTYST-UKVDXBKXSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 712.91, ALogP 5.55, HBA 8, HBD 5, PSA 140.23, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncccc4c32)cc1
InChIKey: XVXBWZZWJTYKPA-UVTDQMKNSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 366.4, ALogP 2.29, HBA 5, HBD 3, PSA 114.18, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(N/N=C2\C(=O)Nc3ccc4ncccc4c32)cc1
InChIKey: KFUHNOUIIKZZNO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 367.39, ALogP 1.65, HBA 6, HBD 3, PSA 126.54, QED 0.61
Compound (SMILES): CC(C)c1ccc2c(c1)NC(=O)/C2=N/Nc1ccc(S(N)(=O)=O)cc1
InChIKey: KBESLZOGXNTNCJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against human cyclin-dependent kinase 1 (CDK1)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 358.42, ALogP 2.23, HBA 5, HBD 3, PSA 113.65, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(N/C=C2\C(=O)Nc3ccc4ncsc4c32)cc1
InChIKey: LTYGAJVXAFJKSY-XFFZJAGNSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 372.43, ALogP 2.35, HBA 6, HBD 3, PSA 114.18, QED 0.61
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: YMZHRXONGJQIMG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 589.62, ALogP 5.8, HBA 7, HBD 3, PSA 102.49, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIKey: BIPPSOZOQMDQPZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 437.43, ALogP 5.85, HBA 4, HBD 3, PSA 92.93, QED 0.37
Compound (SMILES): Cc1cc(C)n(-c2nc(NC(=O)CN3CCN(C)CC3)cc(-c3ocnc3C)n2)n1
InChIKey: LEQUNUQCDRRCMW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 410.48, ALogP 1.43, HBA 9, HBD 1, PSA 105.21, QED 0.67
Compound (SMILES): COc1ccc2c(Oc3ccc4c(C(=O)Nc5ccc(Cl)cc5)cccc4c3)ccnc2c1
InChIKey: BZKLUSSXEGESCM-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 454.91, ALogP 7.09, HBA 4, HBD 1, PSA 60.45, QED 0.31
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)c1cccc2cc(Oc3ccnc4ccccc34)ccc12
InChIKey: GWEYWJXZYOROAI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.89, ALogP 7.09, HBA 3, HBD 1, PSA 51.22, QED 0.33
Compound (SMILES): N[C@@H](CSC1(c2cccc3ccccc23)c2ccccc2-c2ccccc21)C(=O)O
InChIKey: MLVVICBYRJUQFB-DEOSSOPVSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 411.53, ALogP 5.26, HBA 3, HBD 2, PSA 63.32, QED 0.47
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2c(Cl)cc(Cl)cc2Cl)c1-n1cccc1
InChIKey: DBOBFBHYPQMGLX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 452.77, ALogP 5.06, HBA 5, HBD 1, PSA 55.09, QED 0.6
Compound (SMILES): O=C(NC1CCCCC1)c1cc(-n2cccc2)n(-c2ccc(Cl)cc2)n1
InChIKey: JRJFRWURMSBKJJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 368.87, ALogP 4.38, HBA 4, HBD 1, PSA 51.85, QED 0.74
Compound (SMILES): O=C(NN1CCCCC1)c1cc(-n2cccc2)n(-c2ccc(Cl)cc2)n1
InChIKey: BNSNZABUVFFRKP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 369.86, ALogP 3.45, HBA 5, HBD 1, PSA 55.09, QED 0.77
Compound (SMILES): Cc1cc(OCn2ccc(C(=O)O)n2)ccc1Cl
InChIKey: TXMDOVNIJJNEHS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 266.68, ALogP 2.58, HBA 4, HBD 1, PSA 64.35, QED 0.92
Compound (SMILES): COc1cc(/C=C2\C(=O)N(c3nnn[nH]3)N=C2C)cc(Cl)c1OC
InChIKey: KGXXWSYHMXIUDE-WTKPLQERSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.75, ALogP 1.68, HBA 7, HBD 1, PSA 105.59, QED 0.84
Compound (SMILES): Nc1c(C(=O)Nc2ccc(Cl)c(Cl)c2)sc2[nH]c(=O)c(C(=O)O)cc12
InChIKey: LLUOISHNRDBLMR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 398.23, ALogP 3.43, HBA 5, HBD 4, PSA 125.28, QED 0.54
Compound (SMILES): COc1cccc(NC(=O)c2sc3[nH]c(=O)c(C(=O)O)cc3c2N)c1
InChIKey: IBSOAMDEMHNLOZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 359.36, ALogP 2.13, HBA 6, HBD 4, PSA 134.51, QED 0.56
Compound (SMILES): CCCCNC1C2=C(OC(C)(C)C1O)C(=O)c1ccccc1C2=O
InChIKey: PWJHHLDOTFKWMM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 329.4, ALogP 2.25, HBA 5, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)O)cc1NC(=O)CSc1nc2ccccc2s1
InChIKey: JQDYJMIGQQKXRD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 358.44, ALogP 4.03, HBA 5, HBD 2, PSA 79.29, QED 0.67
Compound (SMILES): C=CCNC1C2=C(OC(C)(C)C1O)C(=O)c1ccccc1C2=O
InChIKey: HKIMEGFIYCHVJQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 313.35, ALogP 1.63, HBA 5, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): CCCCN[C@H]1C2=C(OC(C)(C)[C@H]1O)C(=O)c1ccccc1C2=O
InChIKey: PWJHHLDOTFKWMM-KSSFIOAISA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 329.4, ALogP 2.25, HBA 5, HBD 2, PSA 75.63, QED 0.83
Compound (SMILES): COc1cccc(CCc2ccccc2NCc2cccc(OC)c2)c1
InChIKey: DRROXUBCBJIALG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 347.46, ALogP 5.1, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): COc1cccc(CCc2ccccc2OCc2cc(OC)cc(OC)c2)c1
InChIKey: CWYHQUPRFLWJRR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 378.47, ALogP 5.08, HBA 4, HBD 0, PSA 36.92, QED 0.52
Compound (SMILES): COC(=O)C1(C)C=CC2=C(O1)C(=O)c1ccccc1C2=O
InChIKey: UILZGGHEZCVBMZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 284.27, ALogP 1.84, HBA 5, HBD 0, PSA 69.67, QED 0.74
Compound (SMILES): COC(=O)[C@]1(c2cccc(OCc3ccc(Cl)c(Cl)c3)c2)C[C@H]1C(=O)NO
InChIKey: DURBSUHKVDBUEW-LIRRHRJNSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 410.25, ALogP 3.51, HBA 5, HBD 2, PSA 84.86, QED 0.43
Compound (SMILES): COC(=O)[C@]1(c2cccc(Oc3ccccc3)c2)C[C@H]1C(=O)NO
InChIKey: CPYMYVGMNPHMIG-YJBOKZPZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 327.34, ALogP 2.42, HBA 5, HBD 2, PSA 84.86, QED 0.5
Compound (SMILES): Cc1cc(COc2cccc([C@@]3(C(N)=O)C[C@H]3C(=O)NO)c2)c2ccccc2n1
InChIKey: LOEOATDRPRNXBR-AVRDEDQJSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 391.43, ALogP 2.37, HBA 5, HBD 3, PSA 114.54, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)/C=C/C#N)cc1
InChIKey: VHKZGNPOHPFPER-ONNFQVAWSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 249.34, ALogP 2.8, HBA 3, HBD 0, PSA 57.93, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1
InChIKey: HZYVHWDHIRWTNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 415.38, ALogP 3.89, HBA 5, HBD 3, PSA 110, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1
InChIKey: JZLAJYOZJKREKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 589.62, ALogP 5.8, HBA 7, HBD 3, PSA 102.49, QED 0.25
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1
InChIKey: SLDNXLAQRVJNJO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 422.41, ALogP 5.46, HBA 4, HBD 2, PSA 80.9, QED 0.46
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(COC)cc2C)c1C
InChIKey: HJKKRTRLAGWQDY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 357.49, ALogP 5.82, HBA 4, HBD 0, PSA 40.58, QED 0.6
Compound (SMILES): Cc1cc(C)n(-c2nc(NC(=O)CN3CCN(C)CC3)cc(-c3cnco3)n2)n1
InChIKey: SOTLFSJXJXCTLT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 396.46, ALogP 1.12, HBA 9, HBD 1, PSA 105.21, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)c1cccc(-c2ccccc2)n1)[C@@H](C)O)B(O)O
InChIKey: SJFBTAPEPRWNKH-CCKFTAQKSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Reversible inhibition of human erythrocyte derived 20S proteasome subunit beta2 after 30 mins by fluorogenic assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 413.28
Compound (SMILES): N[C@@H](CSC1(c2ccc(Cl)cc2)c2ccccc2-c2ccccc21)C(=O)O
InChIKey: BZRSNJXOHYRQSB-FQEVSTJZSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 395.91, ALogP 4.76, HBA 3, HBD 2, PSA 63.32, QED 0.65
Compound (SMILES): N[C@@H](CSC1(c2ccc(F)cc2)c2ccccc2-c2ccccc21)C(=O)O
InChIKey: DCRGHKLXVWULPR-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 379.46, ALogP 4.24, HBA 3, HBD 2, PSA 63.32, QED 0.7
Compound (SMILES): Cc1ccc(C2(SC[C@H](N)C(=O)O)c3ccccc3-c3ccccc32)cc1
InChIKey: YWCIZQDYPYCAPN-NRFANRHFSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 375.49, ALogP 4.41, HBA 3, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): Cc1c(C(=O)NC2CCCCC2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: NSIUHJISNBBAGE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 412.48, ALogP 4.93, HBA 4, HBD 1, PSA 51.85, QED 0.66
Compound (SMILES): N#Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccccc2)c1-n1cccc1
InChIKey: QILUOVIHJROTFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 436.3, ALogP 4.77, HBA 5, HBD 1, PSA 75.64, QED 0.49
Compound (SMILES): N#Cc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2)c1-n1cccc1
InChIKey: SZAKZPXJYDZZEA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 360.42, ALogP 2.67, HBA 6, HBD 1, PSA 78.88, QED 0.78
Compound (SMILES): O=C(O)C1CC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C1
InChIKey: JDYYPZBKFSPQOC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 345.78, ALogP 3.36, HBA 3, HBD 1, PSA 66.84, QED 0.9
Compound (SMILES): O=C(O)CN1C(=O)/C(=C2\SC(=S)N(C(Cc3ccccc3)C(=O)O)C2=O)c2ccccc21
InChIKey: QGLHZICYIJSLGU-ZCXUNETKSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 468.51, ALogP 2.39, HBA 6, HBD 2, PSA 115.22, QED 0.49
Compound (SMILES): O=C(O)C1CCCCC1C(=O)Nc1ccc(Oc2cccc3ccccc23)cc1
InChIKey: SDLABSMYJHJGQI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase 3'-end processing activity
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 389.45, ALogP 5.46, HBA 3, HBD 2, PSA 75.63, QED 0.61
Compound (SMILES): Cc1ccc2nc(-c3ccc(NC(=O)/C=C/C(=O)O)cc3)sc2c1
InChIKey: HDYOIHVTWSZHQB-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 338.39, ALogP 3.85, HBA 4, HBD 2, PSA 79.29, QED 0.71
Compound (SMILES): COc1cccc(CCc2ccccc2OCc2ccc(OC)c(OC)c2)c1
InChIKey: VGVVMHKOBMJFEB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 378.47, ALogP 5.08, HBA 4, HBD 0, PSA 36.92, QED 0.52
Compound (SMILES): CC1(C)C=CC2=C(O1)C(=O)c1ccccc1C2=O
InChIKey: OWFHAMHRUCUSRM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 240.26, ALogP 2.68, HBA 3, HBD 0, PSA 43.37, QED 0.7
Compound (SMILES): COc1cc(COc2ccccc2CCc2ccccc2)cc(OC)c1
InChIKey: BTYCHLFPEZYCNJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 348.44, ALogP 5.07, HBA 3, HBD 0, PSA 27.69, QED 0.57
Compound (SMILES): COC(=O)[C@]1(c2cccc(OCc3cc(C)nc4ccccc34)c2)C[C@H]1C(=O)NO
InChIKey: VQLUSPJMTIROIO-CVDCTZTESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 406.44, ALogP 3.06, HBA 6, HBD 2, PSA 97.75, QED 0.37
Compound (SMILES): COc1ccc(COc2ccccc2CCc2ccccc2)cc1OC
InChIKey: RDJHHXIXXHIBIA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 348.44, ALogP 5.07, HBA 3, HBD 0, PSA 27.69, QED 0.57
Compound (SMILES): COC(=O)C1(Cc2ccc(OCc3ccccc3)cc2)CC1C(=O)NO
InChIKey: ZSKKLMIULIVRSI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.39, ALogP 2.49, HBA 5, HBD 2, PSA 84.86, QED 0.45
Compound (SMILES): COC(=O)C1(c2cccc(OCc3ccccc3)c2)CC1C(=O)NO
InChIKey: GVBYOUWYVHIZCE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 341.36, ALogP 2.2, HBA 5, HBD 2, PSA 84.86, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(N)nc1
InChIKey: OSMXTIVEGNMCKM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of Lck by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 415.38, ALogP 3.89, HBA 5, HBD 3, PSA 110, QED 0.6
Compound (SMILES): Cc1cc(C)n(-c2nc(NC(=O)CN3CCN(C)CC3)cc(-c3nccs3)n2)n1
InChIKey: QHUIIOCQAIOLJY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241385 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 412.52, ALogP 1.59, HBA 9, HBD 1, PSA 92.07, QED 0.68
Compound (SMILES): CCC(CC)Oc1cc(C)nc(Oc2c(C)cc(CO)cc2C)c1C
InChIKey: ZPIYVPMKURAFTK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Displacement of [125]oCRF from rat cortex CRF1 receptor
Measurement: IC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 343.47, ALogP 5.17, HBA 4, HBD 1, PSA 51.58, QED 0.75
Compound (SMILES): N[C@@H](CSC1(c2ccccc2)c2ccccc2-c2ccccc21)C(=O)O
InChIKey: COCBSHSLZGLMNC-FQEVSTJZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 361.47, ALogP 4.1, HBA 3, HBD 2, PSA 63.32, QED 0.72
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccc(CO)cc1)c1ccc(CO)cc1)C(=O)O
InChIKey: DMUWUCHXRLLLKO-QFIPXVFZSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 423.53, ALogP 3.11, HBA 5, HBD 4, PSA 103.78, QED 0.39
Compound (SMILES): Cc1ccc(C(SC[C@H](N)C(=O)O)(c2ccc(C)cc2)c2ccc(C)cc2)cc1
InChIKey: GLGZDJARSLSKDT-QHCPKHFHSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 405.56, ALogP 5.05, HBA 3, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Cc1c(C(=O)NCc2ccc(Cl)c(Cl)c2)nn(-c2ccc(F)cc2F)c1-n1c(C)ccc1C
InChIKey: AYRYBKNCRMZKNE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 489.35, ALogP 6.1, HBA 4, HBD 1, PSA 51.85, QED 0.37
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc2c(c1)OCO2)C(=O)O
InChIKey: GOAVOFCRODIGFE-IBGZPJMESA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.49, ALogP 3.85, HBA 5, HBD 2, PSA 81.78, QED 0.58
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2)c1-n1cccc1
InChIKey: GUUSLCMBMVQETC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in HEK cells
Measurement: Ki > 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 349.44, ALogP 3.1, HBA 5, HBD 1, PSA 55.09, QED 0.79
Compound (SMILES): O=C(O)C1CC(=O)N(c2ccc(OCc3c(F)cccc3Cl)cc2)C1
InChIKey: GQIJAGYIHBVCHP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 363.77, ALogP 3.5, HBA 3, HBD 1, PSA 66.84, QED 0.88
Compound (SMILES): N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccc2ccccc2c1)C(=O)O
InChIKey: BCBSYXGYLMMICN-DEOSSOPVSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human Eg5 basal ATPase activity
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 413.54, ALogP 5.28, HBA 3, HBD 2, PSA 63.32, QED 0.4
Compound (SMILES): O=C(O)CSc1nnc(COc2cccc3ccccc23)o1
InChIKey: FKMCNIZNNRWFOL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 316.34, ALogP 2.98, HBA 6, HBD 1, PSA 85.45, QED 0.7
Compound (SMILES): O=C(O)c1ccccc1NC(=O)c1ccccc1S(=O)(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: WXIZJLLJYKSHOJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 488.52, ALogP 5.23, HBA 5, HBD 3, PSA 121.8, QED 0.31
Compound (SMILES): CC1(C)OC2=C(C(=O)c3ccccc3C2=O)C(NCc2ccccc2)C1O
InChIKey: WKHJQIQDQXGUOD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of purified human recombinant IDO
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 363.41, ALogP 2.65, HBA 5, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): COc1cccc(CCc2ccccc2OCc2cccc(OC)c2OC)c1
InChIKey: SBJIBBIMIYBVRK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 378.47, ALogP 5.08, HBA 4, HBD 0, PSA 36.92, QED 0.52
Compound (SMILES): COc1ccc(COc2ccccc2CCc2cccc(OC)c2)cc1
InChIKey: XNQCQYQFCIIWRA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 348.44, ALogP 5.07, HBA 3, HBD 0, PSA 27.69, QED 0.57
Compound (SMILES): COc1cccc(COc2ccccc2CCc2ccccc2)c1OC
InChIKey: XTPXWJXAQGAVBD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 348.44, ALogP 5.07, HBA 3, HBD 0, PSA 27.69, QED 0.57
Compound (SMILES): COC(=O)C1(Cc2cccc(OCc3ccccc3)c2)CC1C(=O)NO
InChIKey: YSOHBNNUZLJFTL-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant TACE
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.39, ALogP 2.49, HBA 5, HBD 2, PSA 84.86, QED 0.45
Compound (SMILES): COc1ccc(COc2ccccc2CCc2ccccc2)cc1
InChIKey: ZBDZACPZCBBHPZ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of human P-glycoprotein mediated [3H]vinblastine transport in human Caco-2 cells
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 318.42, ALogP 5.06, HBA 2, HBD 0, PSA 18.46, QED 0.61