lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C)n(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](Cc3ccccc3)c3cccc(C(C)C)c3)cc12
InChIKey: QHPCWVZZRZXAAW-KDXMTYKHSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to GST-tagged PPAR-gamma-LBD (unknown origin) after 2 hrs by Lantha screen assay using fluormone Pan-PPAR green probe
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 620.79, ALogP 9.51, HBA 3, HBD 2, PSA 71.33, QED 0.16
Compound (SMILES): CC(C)C1Cc2[nH]c(=O)c3ccccc3c2CO1
InChIKey: BZZGSVOPMZGMAO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) by fluorescence analysis
Measurement: IC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 243.31, ALogP 2.63, HBA 2, HBD 1, PSA 42.09, QED 0.84
Compound (SMILES): CC(C)C1Cc2[nH]c(=O)c3cccnc3c2CO1
InChIKey: BWAOMLAYGRYBIM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) by fluorescence analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 244.29, ALogP 2.02, HBA 3, HBD 1, PSA 54.98, QED 0.83
Compound (SMILES): O=C(C1COC1)N1CCC(C2Cc3[nH]c(=O)c4ccccc4c3CO2)CC1
InChIKey: CAAXRKGBQNVANC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) by fluorescence analysis
Measurement: IC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 368.43, ALogP 1.85, HBA 4, HBD 1, PSA 71.63, QED 0.88
Compound (SMILES): CS(=O)(=O)N1CCC(C2Cc3[nH]c(=O)c4ccccc4c3CO2)C1
InChIKey: VEQPFKCEWHLXQF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) by fluorescence analysis
Measurement: IC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 348.42, ALogP 1.25, HBA 4, HBD 1, PSA 79.47, QED 0.89
Compound (SMILES): CC(C)(CO)C1Cc2[nH]c(=O)c3ccccc3c2CO1
InChIKey: PZJOZWXZBQXTLD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) by fluorescence analysis
Measurement: IC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 273.33, ALogP 1.99, HBA 3, HBD 2, PSA 62.32, QED 0.88
Compound (SMILES): CC(C)(C)C1Cc2[nH]c(=O)c3ccccc3c2CO1
InChIKey: FDRSTRFXLSPIHO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) by fluorescence analysis
Measurement: IC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 257.33, ALogP 3.02, HBA 2, HBD 1, PSA 42.09, QED 0.79
Compound (SMILES): Cc1cccc2c(=O)[nH]c3c(c12)COC(C(C)C)C3
InChIKey: IJUFQFXULPPVLY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) by fluorescence analysis
Measurement: IC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 257.33, ALogP 2.93, HBA 2, HBD 1, PSA 42.09, QED 0.85
Compound (SMILES): Cc1cccc2c(=O)[nH]c3c(c12)COC(C(C)(C)CO)C3
InChIKey: JZXQZQOGBFSTTQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of TNKS2 (unknown origin) by fluorescence analysis
Measurement: IC50 < 60 nM (pChEMBL 7.2220001220703125)
Descriptors: MW 287.36, ALogP 2.3, HBA 3, HBD 2, PSA 62.32, QED 0.89
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)N[C@@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: FKWSGYNHHMFCAV-QHCPKHFHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 531.66, ALogP 7.2, HBA 4, HBD 2, PSA 84.22, QED 0.21
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)N[C@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: FKWSGYNHHMFCAV-HSZRJFAPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 90.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 531.66, ALogP 7.2, HBA 4, HBD 2, PSA 84.22, QED 0.21
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)N[C@@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: JBQLJPNVSMAEBZ-QHCPKHFHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 1534.5 nM (pChEMBL 5.809999942779541)
Descriptors: MW 555.69, ALogP 6.68, HBA 6, HBD 2, PSA 101.38, QED 0.21
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)N[C@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: JBQLJPNVSMAEBZ-HSZRJFAPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 1536.6 nM (pChEMBL 5.809999942779541)
Descriptors: MW 555.69, ALogP 6.68, HBA 6, HBD 2, PSA 101.38, QED 0.21
Compound (SMILES): CN1CCN(CC(=O)N2CCN(c3ccc(Nc4c(C(N)=O)cnc5ccc(-c6cnc7ccccc7c6)cc45)cc3C(F)(F)F)CC2)CC1
InChIKey: CEAFRZNOGGSIDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 peptide as substrate after 1 hr by lance ultra assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 682.75, ALogP 5.21, HBA 8, HBD 2, PSA 110.93, QED 0.24
Compound (SMILES): CN1CCN(C(=O)c2cc(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)ccn2)CC1
InChIKey: QYTYBJUOTNVWBP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by adapta universal kinase assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 502.58, ALogP 0.83, HBA 11, HBD 1, PSA 129.73, QED 0.54
Compound (SMILES): CN1CCN(C(=O)c2ccc(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)cn2)CC1
InChIKey: QLHBERFTXVZIID-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by adapta universal kinase assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 502.58, ALogP 0.83, HBA 11, HBD 1, PSA 129.73, QED 0.54
Compound (SMILES): CN1CCN(C(=O)c2cncc(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)c2)CC1
InChIKey: FSUCEMOGNYKIMJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by adapta universal kinase assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 502.58, ALogP 0.83, HBA 11, HBD 1, PSA 129.73, QED 0.54
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccccc2)cn1
InChIKey: NXHDDXUCYGDTGF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by adapta universal kinase assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 375.44, ALogP 2.05, HBA 8, HBD 1, PSA 93.29, QED 0.74
Compound (SMILES): CN1CCN(C(=O)c2cccc(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)c2)CC1
InChIKey: WLFNJMGPVOWFPV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by adapta universal kinase assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 501.6, ALogP 1.43, HBA 10, HBD 1, PSA 116.84, QED 0.56
Compound (SMILES): CN1CCN(C(=O)c2ccc(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)cc2)CC1
InChIKey: AXRPBWXWDKFKQI-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by adapta universal kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 501.6, ALogP 1.43, HBA 10, HBD 1, PSA 116.84, QED 0.56
Compound (SMILES): CN1CCN(Cc2ccc(N3CCc4c(-c5cnc(N)nc5)nc(N5CCOCC5)nc43)cc2)CC1
InChIKey: BDNMMZKQDZZLBX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by adapta universal kinase assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 487.61, ALogP 1.79, HBA 10, HBD 1, PSA 99.77, QED 0.57
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc(CN3CCOCC3)cc2)cn1
InChIKey: ONGPNQNAQCYDCY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by adapta universal kinase assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 474.57, ALogP 1.88, HBA 10, HBD 1, PSA 105.76, QED 0.59
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc(CN3CCOCC3)cc2F)cn1
InChIKey: SOQGJELWEBZPQE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by adapta universal kinase assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 492.56, ALogP 2.02, HBA 10, HBD 1, PSA 105.76, QED 0.57
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2CCN3c2ccc(C(=O)N3CCOCC3)cc2F)cn1
InChIKey: KQFMAOYLUCFTTP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by adapta universal kinase assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 506.54, ALogP 1.66, HBA 10, HBD 1, PSA 122.83, QED 0.56
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCCC(=O)NO)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: GXYDLULYSCIKKT-WZPKHOIMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at luciferase-fused ERalpha in human HEK293 cells expressing eYFP assessed as reduction of E2-induced estrogenic activity after 2 hrs by BRET assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 471.68, ALogP 6.24, HBA 4, HBD 4, PSA 89.79, QED 0.17
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4C[C@@H](CCCCCCCCCCC(=O)Nc4ccccc4N)[C@H]3[C@@H]1CC[C@@H]2O
InChIKey: ZBFIGLQDWMMMBL-LVQRKLQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at luciferase-fused ERalpha in human HEK293 cells expressing eYFP assessed as reduction of E2-induced estrogenic activity after 2 hrs by BRET assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 546.8, ALogP 7.96, HBA 4, HBD 4, PSA 95.58, QED 0.16
Compound (SMILES): CCCCN(O)C(=O)CCCCCCCCCC[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: FNCKADBCRQFOPH-XEXYCPDTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at luciferase-fused ERalpha in human HEK293 cells expressing eYFP assessed as reduction of E2-induced estrogenic activity after 2 hrs by BRET assay
Measurement: IC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 527.79, ALogP 7.75, HBA 4, HBD 3, PSA 81, QED 0.13
Compound (SMILES): CCCCN(O)C(=O)c1cccc(NC(=O)CCCCCS[C@@H]2Cc3cc(O)ccc3[C@H]3CC[C@]4(C)[C@@H](O)CC[C@H]4[C@@H]32)c1
InChIKey: JVMAHNUVIQGWMZ-XWIKPOQUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at luciferase-fused ERalpha in human HEK293 cells expressing eYFP assessed as reduction of E2-induced estrogenic activity after 2 hrs by BRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 608.85, ALogP 7.15, HBA 6, HBD 4, PSA 110.1, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QKZDJVUONSCAOV-QKDODKLFSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 530.62, ALogP 4.92, HBA 5, HBD 2, PSA 105.17, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(Br)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: JAJJNXDMLFDYHQ-ACRUOGEOSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 533.42, ALogP 4.02, HBA 5, HBD 2, PSA 105.17, QED 0.56
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(Br)cc2)C[C@H]1C(=O)NCC(=O)O
InChIKey: MXYWGBLBWFDGKB-KBPBESRZSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.29, ALogP 2.41, HBA 5, HBD 2, PSA 105.17, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)NCC(=O)O
InChIKey: VSMXUPGNQWGPLM-PMACEKPBSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 440.5, ALogP 3.31, HBA 5, HBD 2, PSA 105.17, QED 0.71
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(Br)cc2)C[C@H]1C(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: JEQFJUYUXVBHDZ-UFYCRDLUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 519.39, ALogP 4.15, HBA 5, HBD 2, PSA 105.17, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@H](C(=O)O)c1ccccc1
InChIKey: QXBMFJRRKPIAKY-GSDHBNRESA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 516.59, ALogP 5.05, HBA 5, HBD 2, PSA 105.17, QED 0.46
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(Br)cc2)CN1C(=O)OC(C)(C)C)C(=O)O
InChIKey: UBKDIHJRKFEZPY-ULQDDVLXSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.38, ALogP 3.43, HBA 5, HBD 2, PSA 105.17, QED 0.64
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(-c3ccccc3)cc2)CN1C(=O)OC(C)(C)C)C(=O)O
InChIKey: ZCBNJTYGQIARFR-VABKMULXSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.58, ALogP 4.34, HBA 5, HBD 2, PSA 105.17, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(Br)cc2)CN1C(=O)OC(C)(C)C)C(=O)O
InChIKey: QPUHMVYDTFIOCF-BZSNNMDCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 499.4, ALogP 3.82, HBA 5, HBD 2, PSA 105.17, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1C[C@H](Oc2ccc(-c3ccccc3)cc2)CN1C(=O)OC(C)(C)C)C(=O)O
InChIKey: HRJAKFIJFCGKPO-HJOGWXRNSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 496.6, ALogP 4.73, HBA 5, HBD 2, PSA 105.17, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccccc1
InChIKey: MDLXEXFPXUNDQS-RGRQWMLTSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 669.8, ALogP 5.34, HBA 7, HBD 2, PSA 131.11, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2C[C@H](Oc3ccc(-c4ccccc4)cc3)CN2C(=O)OC(C)(C)C)cc1
InChIKey: ACNZOBNVDMFAHH-XLDNGHKCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 683.83, ALogP 5.65, HBA 7, HBD 2, PSA 131.11, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: KTFJQBUGIWKFON-APGVRMINSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 749.24, ALogP 5.9, HBA 9, HBD 2, PSA 174.25, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccccc1
InChIKey: KOFWISPABAWEHI-RGRQWMLTSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 748.7, ALogP 6.11, HBA 7, HBD 2, PSA 131.11, QED 0.2
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccc(Br)cc2)NC(=O)[C@@H]2C[C@H](Oc3ccc(-c4ccccc4)cc3)CN2C(=O)OC(C)(C)C)cc1
InChIKey: WDPPIULNYFKXCG-XLDNGHKCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 762.72, ALogP 6.41, HBA 7, HBD 2, PSA 131.11, QED 0.19
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: DVYWYLGUYGYLRO-APGVRMINSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Competitive binding affinity to Bcl-XL (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assayy
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 828.14, ALogP 6.67, HBA 9, HBD 2, PSA 174.25, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: IVYZUCJQHVXRQI-RGRQWMLTSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 793.69, ALogP 6.01, HBA 9, HBD 2, PSA 174.25, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: QCKNUULMQUKCGB-RGRQWMLTSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 783.14, ALogP 6.76, HBA 7, HBD 2, PSA 131.11, QED 0.18
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NS(=O)(=O)c1ccccc1
InChIKey: ADPHLFYFNVTAAV-RCTKZWLUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 708.84, ALogP 5.82, HBA 7, HBD 3, PSA 146.9, QED 0.17
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: DQGDJLJBMQEHPI-KEMSXFRGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 788.28, ALogP 6.39, HBA 9, HBD 3, PSA 190.04, QED 0.1
Compound (SMILES): Cc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccccc4)N(C(=O)OC(C)(C)C)C3)cc2)cc1
InChIKey: FCVQNANSHMUPIU-XLDNGHKCSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 683.83, ALogP 5.65, HBA 7, HBD 2, PSA 131.11, QED 0.22
Compound (SMILES): Cc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(C)cc4)N(C(=O)OC(C)(C)C)C3)cc2)cc1
InChIKey: UGCSLJKFNAYTSO-SYRLMZQMSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 697.85, ALogP 5.96, HBA 7, HBD 2, PSA 131.11, QED 0.21
Compound (SMILES): Cc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccccc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)N(C(=O)OC(C)(C)C)C3)cc2)cc1
InChIKey: KOYXUTSDUYAPIZ-NMUBOZGASA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Competitive binding affinity to Bcl-XL (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assayy
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 763.27, ALogP 6.21, HBA 9, HBD 2, PSA 174.25, QED 0.13
Compound (SMILES): Cc1ccc(-c2ccc(O[C@H]3C[C@@H](C(=O)N[C@@H](Cc4ccc(Br)cc4)C(=O)NS(=O)(=O)c4ccc(Cl)c([N+](=O)[O-])c4)N(C(=O)OC(C)(C)C)C3)cc2)cc1
InChIKey: YGOVDIIZWUZYKF-NMUBOZGASA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Competitive binding affinity to Bcl-XL (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assayy
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 842.17, ALogP 6.98, HBA 9, HBD 2, PSA 174.25, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccc(Cl)cc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: NNIQHJGGBLORQZ-APGVRMINSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Competitive binding affinity to Bcl-XL (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assayy
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 862.58, ALogP 7.32, HBA 9, HBD 2, PSA 174.25, QED 0.12
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](Oc2ccc(-c3ccccc3)cc2)C[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1
InChIKey: NACVVPTYWKYBMV-APGVRMINSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) using 5-FAM-Bid-BH3 peptide preincubated for 30 mins before 5-FAM-Bid-BH3 peptide addition and measured 20 mins after 5-FAM-Bid-BH3 peptide addition by fluorescence polarization assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 765.24, ALogP 5.61, HBA 10, HBD 3, PSA 194.48, QED 0.13
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)N[C@H](CO)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: GOEQGNQJUPULCM-GDLZYMKVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity against AT1 receptor in Japanese White rabbit aortic strips assessed as reduction in angiotension-2-induced contractile response after 60 mins by Schild's plot analysis
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 547.66, ALogP 6.17, HBA 5, HBD 3, PSA 104.45, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)N[C@@H](CO)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: GOEQGNQJUPULCM-LJAQVGFWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity against AT1 receptor in Japanese White rabbit aortic strips assessed as reduction in angiotension-2-induced contractile response after 60 mins by Schild's plot analysis
Measurement: Kd = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 547.66, ALogP 6.17, HBA 5, HBD 3, PSA 104.45, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)N[C@H](CO)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: VWNGTTNKRUNTFF-GDLZYMKVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity against AT1 receptor in Japanese White rabbit aortic strips assessed as reduction in angiotension-2-induced contractile response after 60 mins by Schild's plot analysis
Measurement: Kd = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 571.69, ALogP 5.66, HBA 7, HBD 3, PSA 121.61, QED 0.2
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)N[C@@H](CO)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: VWNGTTNKRUNTFF-LJAQVGFWSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity against AT1 receptor in Japanese White rabbit aortic strips assessed as reduction in angiotension-2-induced contractile response after 60 mins by Schild's plot analysis
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 571.69, ALogP 5.66, HBA 7, HBD 3, PSA 121.61, QED 0.2
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)N[C@H](COC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: NGPSRLHASDZZFZ-SSEXGKCCSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity against AT1 receptor in Japanese White rabbit aortic strips assessed as reduction in angiotension-2-induced contractile response after 60 mins by Schild's plot analysis
Measurement: Kd = 3.631 nM (pChEMBL 8.4399995803833)
Descriptors: MW 561.68, ALogP 6.83, HBA 5, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)N[C@@H](COC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: NGPSRLHASDZZFZ-PMERELPUSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity against AT1 receptor in Japanese White rabbit aortic strips assessed as reduction in angiotension-2-induced contractile response after 60 mins by Schild's plot analysis
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 561.68, ALogP 6.83, HBA 5, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)N[C@H](COC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: INTREKWVCPCQBT-SSEXGKCCSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 156.8 nM (pChEMBL 6.800000190734863)
Descriptors: MW 585.71, ALogP 6.31, HBA 7, HBD 2, PSA 110.61, QED 0.18
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)N[C@@H](COC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: INTREKWVCPCQBT-PMERELPUSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 585.71, ALogP 6.31, HBA 7, HBD 2, PSA 110.61, QED 0.18
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NC[C@@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RBMFHULPMXEBFF-XMMPIXPASA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 545.68, ALogP 7.24, HBA 4, HBD 2, PSA 84.22, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NC[C@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: RBMFHULPMXEBFF-DEOSSOPVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 545.68, ALogP 7.24, HBA 4, HBD 2, PSA 84.22, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NC[C@@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: SESMVBDEQODYAX-XMMPIXPASA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 569.71, ALogP 6.73, HBA 6, HBD 2, PSA 101.38, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NC[C@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: SESMVBDEQODYAX-DEOSSOPVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 569.71, ALogP 6.73, HBA 6, HBD 2, PSA 101.38, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NC[C@@H](O)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: BJQUTRCQUKHTLD-SSEXGKCCSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 547.66, ALogP 6.17, HBA 5, HBD 3, PSA 104.45, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NC[C@H](O)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: BJQUTRCQUKHTLD-PMERELPUSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 93.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 547.66, ALogP 6.17, HBA 5, HBD 3, PSA 104.45, QED 0.19
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NC[C@@H](O)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: SJDPXOCKEUCGCI-SSEXGKCCSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 106.5 nM (pChEMBL 6.96999979019165)
Descriptors: MW 571.69, ALogP 5.66, HBA 7, HBD 3, PSA 121.61, QED 0.2
Compound (SMILES): CCCc1nc2c(C)cc(C(=O)NC[C@H](O)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: SJDPXOCKEUCGCI-PMERELPUSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 161.1 nM (pChEMBL 6.789999961853027)
Descriptors: MW 571.69, ALogP 5.66, HBA 7, HBD 3, PSA 121.61, QED 0.2
Compound (SMILES): CCCc1nc2c(C)cc(C(=S)NC[C@@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: APMKQRTVQCWVSW-XMMPIXPASA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 738.4 nM (pChEMBL 6.130000114440918)
Descriptors: MW 561.75, ALogP 7.78, HBA 4, HBD 2, PSA 67.15, QED 0.17
Compound (SMILES): CCCc1nc2c(C)cc(C(=S)NC[C@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: APMKQRTVQCWVSW-DEOSSOPVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 1117.3 nM (pChEMBL 5.949999809265137)
Descriptors: MW 561.75, ALogP 7.78, HBA 4, HBD 2, PSA 67.15, QED 0.17
Compound (SMILES): CCCc1nc2c(C)cc(C(=S)NC[C@@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YOKNOJUOHOOMSK-XMMPIXPASA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 342.8 nM (pChEMBL 6.460000038146973)
Descriptors: MW 585.78, ALogP 7.26, HBA 6, HBD 2, PSA 84.31, QED 0.16
Compound (SMILES): CCCc1nc2c(C)cc(C(=S)NC[C@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: YOKNOJUOHOOMSK-DEOSSOPVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 366.3 nM (pChEMBL 6.440000057220459)
Descriptors: MW 585.78, ALogP 7.26, HBA 6, HBD 2, PSA 84.31, QED 0.16
Compound (SMILES): CCOc1nc2c(C)cc(C(=O)NC[C@@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: PERGYFHQWOPFRA-HSZRJFAPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 57.4 nM (pChEMBL 7.239999771118164)
Descriptors: MW 547.66, ALogP 6.69, HBA 5, HBD 2, PSA 93.45, QED 0.2
Compound (SMILES): CCOc1nc2c(C)cc(C(=O)NC[C@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: PERGYFHQWOPFRA-QHCPKHFHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 547.66, ALogP 6.69, HBA 5, HBD 2, PSA 93.45, QED 0.2
Compound (SMILES): CCOc1nc2c(C)cc(C(=O)NC[C@@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: IARZZMIMDHNXOG-HSZRJFAPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 571.69, ALogP 6.17, HBA 7, HBD 2, PSA 110.61, QED 0.2
Compound (SMILES): CCOc1nc2c(C)cc(C(=O)NC[C@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: IARZZMIMDHNXOG-QHCPKHFHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 571.69, ALogP 6.17, HBA 7, HBD 2, PSA 110.61, QED 0.2
Compound (SMILES): CSc1nc2c(C)cc(C(=O)NC[C@@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: JJCMEMAVTWBINW-JOCHJYFZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 1368.1 nM (pChEMBL 5.860000133514404)
Descriptors: MW 549.7, ALogP 7.01, HBA 5, HBD 2, PSA 84.22, QED 0.19
Compound (SMILES): CSc1nc2c(C)cc(C(=O)NC[C@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: JJCMEMAVTWBINW-QFIPXVFZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 609.2 nM (pChEMBL 6.210000038146973)
Descriptors: MW 549.7, ALogP 7.01, HBA 5, HBD 2, PSA 84.22, QED 0.19
Compound (SMILES): CSc1nc2c(C)cc(C(=O)NC[C@@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: IBZARWXGSLQAJM-JOCHJYFZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 699.3 nM (pChEMBL 6.159999847412109)
Descriptors: MW 573.73, ALogP 6.5, HBA 7, HBD 2, PSA 101.38, QED 0.19
Compound (SMILES): CSc1nc2c(C)cc(C(=O)NC[C@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: IBZARWXGSLQAJM-QFIPXVFZSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 671.4 nM (pChEMBL 6.170000076293945)
Descriptors: MW 573.73, ALogP 6.5, HBA 7, HBD 2, PSA 101.38, QED 0.19
Compound (SMILES): CCSc1nc2c(C)cc(C(=O)NC[C@@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: FWZUAHSNDPMYKQ-HSZRJFAPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 788.4 nM (pChEMBL 6.099999904632568)
Descriptors: MW 563.72, ALogP 7.4, HBA 5, HBD 2, PSA 84.22, QED 0.17
Compound (SMILES): CCSc1nc2c(C)cc(C(=O)NC[C@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: FWZUAHSNDPMYKQ-QHCPKHFHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 486.8 nM (pChEMBL 6.309999942779541)
Descriptors: MW 563.72, ALogP 7.4, HBA 5, HBD 2, PSA 84.22, QED 0.17
Compound (SMILES): CCSc1nc2c(C)cc(C(=O)NC[C@@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: PRCRZUBJQQJBJH-HSZRJFAPSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 621.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 587.75, ALogP 6.89, HBA 7, HBD 2, PSA 101.38, QED 0.17
Compound (SMILES): CCSc1nc2c(C)cc(C(=O)NC[C@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: PRCRZUBJQQJBJH-QHCPKHFHSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 503.3 nM (pChEMBL 6.300000190734863)
Descriptors: MW 587.75, ALogP 6.89, HBA 7, HBD 2, PSA 101.38, QED 0.17
Compound (SMILES): CCCSc1nc2c(C)cc(C(=O)NC[C@@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: MVIFFEJULHCEPV-XMMPIXPASA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 577.75, ALogP 7.79, HBA 5, HBD 2, PSA 84.22, QED 0.16
Compound (SMILES): CCCSc1nc2c(C)cc(C(=O)NC[C@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: MVIFFEJULHCEPV-DEOSSOPVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 577.75, ALogP 7.79, HBA 5, HBD 2, PSA 84.22, QED 0.16
Compound (SMILES): CCCSc1nc2c(C)cc(C(=O)NC[C@@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: ONDPIKSLHQPDEN-XMMPIXPASA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 601.78, ALogP 7.28, HBA 7, HBD 2, PSA 101.38, QED 0.15
Compound (SMILES): CCCSc1nc2c(C)cc(C(=O)NC[C@H](C)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: ONDPIKSLHQPDEN-DEOSSOPVSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of [125I]Sar1Ile8-Ang2 from human AT1 receptor expressed in CHO-K1 cell membranes after 180 mins
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 601.78, ALogP 7.28, HBA 7, HBD 2, PSA 101.38, QED 0.15
Compound (SMILES): COc1ccc(/C=C/c2ccc(O)cc2)cc1
InChIKey: KKYPOVJDPNCJMJ-NSCUHMNNSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 226.28, ALogP 3.57, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): Cc1ccoc1CNc1nc(Oc2cc(Cl)cc(Cl)c2)nc2ccc(F)cc12
InChIKey: HSAKQXYAGZRRNI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at protease-activated receptor 2 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of trypsin-induced calcium flux by FLIPR assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 418.25, ALogP 6.38, HBA 5, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): COc1ccc2nc(Oc3ccc(Cl)cc3Cl)nc(NCc3occc3C)c2c1
InChIKey: SJMDAOBRIXHZCG-UHFFFAOYSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Antagonist activity at protease-activated receptor 2 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of trypsin-induced calcium flux by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.29, ALogP 6.25, HBA 6, HBD 1, PSA 69.41, QED 0.39
Compound (SMILES): NCC[C@H](NC(=O)CNC(=O)Nc1ccc2c(c1)c(CN1CCCC1)cn2Cc1c(Cl)cccc1Cl)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1ccccc1
InChIKey: AEPYHZVGPHKQKE-PQQNNWGCSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Displacement of [3H]furoyl-LIGRL-NH2 from human protease-activated receptor 2 in NCTC-2544 cells
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 797.79, ALogP 5.91, HBA 7, HBD 6, PSA 162.62, QED 0.07
Compound (SMILES): NCCCC[C@H](NC(=O)CNC(=O)Nc1ccc2c(c1)c(CN1CCCC1)cn2Cc1c(Cl)cccc1Cl)C(=O)N[C@H](Cc1ccccc1)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: ADEQJSQZZXWZPW-YWPUXERESA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Displacement of [3H]furoyl-LIGRL-NH2 from human protease-activated receptor 2 in NCTC-2544 cells
Measurement: Ki = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 915.97, ALogP 7.96, HBA 7, HBD 6, PSA 162.62, QED 0.04
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(C(=O)Cn4cncn4)=CC[C@@H]32)C1
InChIKey: QVSRPOTWSHETDE-FYVXYBBASA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human prostate type 2 5alpha-reductase assessed as transformation of testosterone to dihydrotestosterone
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 423.56, ALogP 4.28, HBA 6, HBD 0, PSA 74.08, QED 0.53