lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(OCCO)cc1)Nc1ccc(-c2nc(N3C4CCC3COC4)nc(N3C4CCC3COC4)n2)cc1
InChIKey: JIYAJGRQHOMQIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 573.65, ALogP 3.29, HBA 10, HBD 3, PSA 134.2, QED 0.37
Compound (SMILES): Fc1ccc(-c2n[nH]c(C3CCCNC3)c2-c2ccncc2)cc1
InChIKey: ZHXVDAZDTCKPLN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 322.39, ALogP 3.74, HBA 3, HBD 2, PSA 53.6, QED 0.77
Compound (SMILES): CN1CCCC(c2[nH]nc(-c3ccc(F)cc3)c2-c2ccncc2)C1
InChIKey: XXJGIBBSKLJZNL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha assessed as gamma-[33P]ATP incorporation by scintillation counting
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 336.41, ALogP 4.09, HBA 3, HBD 1, PSA 44.81, QED 0.78
Compound (SMILES): COc1ccc(OC)c(CCCNC(C)=O)c1
InChIKey: JFAQPXCGWLODGO-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [3H]melatonin from human melatonin MT1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 237.3, ALogP 1.77, HBA 3, HBD 1, PSA 47.56, QED 0.77
Compound (SMILES): CCOc1ccc(OC)cc1CCCNC(C)=O
InChIKey: GTXCCVOUHCBPES-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [3H]melatonin from human melatonin MT1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 251.33, ALogP 2.16, HBA 3, HBD 1, PSA 47.56, QED 0.76
Compound (SMILES): CCCOc1ccc(OC)cc1CCCNC(C)=O
InChIKey: WEZUVBIENKYWSC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [3H]melatonin from human melatonin MT1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 265.35, ALogP 2.55, HBA 3, HBD 1, PSA 47.56, QED 0.73
Compound (SMILES): COc1ccc(OCCc2ccccc2)c(CCCNC(C)=O)c1
InChIKey: UCADQOYFJAOPEB-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [3H]melatonin from human melatonin MT1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 327.42, ALogP 3.39, HBA 3, HBD 1, PSA 47.56, QED 0.72
Compound (SMILES): COc1ccc(OCCCc2ccccc2)c(CCCNC(C)=O)c1
InChIKey: COSKZWNTGJBARX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [3H]melatonin from human melatonin MT2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 341.45, ALogP 3.78, HBA 3, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): COc1ccc(COc2ccc(OC)cc2CCCNC(C)=O)cc1
InChIKey: RLVPHFBUVJEKFI-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [3H]melatonin from human melatonin MT1 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 343.42, ALogP 3.35, HBA 4, HBD 1, PSA 56.79, QED 0.71
Compound (SMILES): Cc1cc(-c2cnc3cccc(-c4ccc(CN5CCOCC5)c(F)c4)c3n2)ccc1C(=O)N1CCOCC1
InChIKey: PDNNOFTUQUSMHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant GST tagged JAK1 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 526.61, ALogP 4.72, HBA 6, HBD 0, PSA 67.79, QED 0.38
Compound (SMILES): Cc1cc(-c2cnc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3n2)ccc1C(=O)N1CCOCC1
InChIKey: GBRGJHQHNKMEPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant GST tagged JAK1 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 544.6, ALogP 4.86, HBA 6, HBD 0, PSA 67.79, QED 0.36
Compound (SMILES): CN1CCN(c2ccc(-c3cnc4cccc(-c5cc(F)c(CN6CCOCC6)c(F)c5)c4n3)cc2)CC1
InChIKey: LBZZVBOHWAZYRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant GST tagged JAK1 protein after 60 mins using FITC-Ahx-KKSRGDYMTMQIG-NH2 substrate
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 515.61, ALogP 4.83, HBA 6, HBD 0, PSA 44.73, QED 0.38
Compound (SMILES): c1ccc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)C3CCCc4cccnc43)cc2)nc1
InChIKey: YPTODVXKEJXEET-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of anti-CXCR4 12G5 monoclonal antibody to CXCR4 in human SUP-T1 cells pretreated for 30 mins by flow cytometry
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 488.64, ALogP 5.72, HBA 5, HBD 2, PSA 69.73, QED 0.28
Compound (SMILES): c1ccc(CNCc2ccc(CN(Cc3nc4ccccc4[nH]3)[C@H]3CCCc4cccnc43)cc2)nc1
InChIKey: YPTODVXKEJXEET-LJAQVGFWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of anti-CXCR4 12G5 monoclonal antibody to CXCR4 in human SUP-T1 cells pretreated for 30 mins by flow cytometry
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 488.64, ALogP 5.72, HBA 5, HBD 2, PSA 69.73, QED 0.28
Compound (SMILES): CN1CCN(c2nc(C3CC3)nc3c2oc2ccc(Cl)cc23)CC1
InChIKey: VIPGJKBWXARKIA-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 342.83, ALogP 3.66, HBA 5, HBD 0, PSA 45.4, QED 0.71
Compound (SMILES): CN1CCN(c2nc(C(=O)O)nc3c2oc2ccc(Cl)cc23)CC1
InChIKey: LFWHEJMWXGWDMW-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.77, ALogP 2.48, HBA 6, HBD 1, PSA 82.7, QED 0.76
Compound (SMILES): CN1CCN(c2nc(O)nc3c2oc2ccc(Cl)cc23)CC1
InChIKey: OYBVTWJHXOTAFX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 318.76, ALogP 2.49, HBA 6, HBD 1, PSA 65.63, QED 0.74
Compound (SMILES): COc1nc(N2CCN(C)CC2)c2oc3ccc(Cl)cc3c2n1
InChIKey: PIEUDAPMXBVJDT-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 332.79, ALogP 2.79, HBA 6, HBD 0, PSA 54.63, QED 0.72
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2oc2ccc(Cl)cc23)C1
InChIKey: POXFWGOYGQTRMD-SECBINFHSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine dihydrochloride from human histamine H4 receptor after 2.5 hrs by scintillation proximity assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 317.78, ALogP 2.41, HBA 6, HBD 2, PSA 80.21, QED 0.76
Compound (SMILES): CN[C@H]1CCN(c2nc(N)nc3c2oc2ccc(Cl)cc23)C1
InChIKey: POXFWGOYGQTRMD-VIFPVBQESA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from recombinant human histamine H4 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 317.78, ALogP 2.41, HBA 6, HBD 2, PSA 80.21, QED 0.76
Compound (SMILES): CCC12CC(=O)Nc3cccc(c31)N(Cc1ccc3cc4c(cc3n1)C[C@@]1(C4)C(=O)Nc3ncccc31)C2
InChIKey: NCUQDQRRJWAEPD-NLIBRCFJSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]human CLR from human CGRP expressed in HEK293 cells coexpressing human RAMP1
Measurement: Ki = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 501.59, ALogP 4.63, HBA 5, HBD 2, PSA 87.22, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(-c3ccccc3F)nncc2c1
InChIKey: WAKUIUNRDNSMQR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Binding affinity to p38alpha by scintillation proximity assay
Measurement: Kd = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 397.45, ALogP 5.3, HBA 3, HBD 1, PSA 54.88, QED 0.51
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccccc3C)c2n(C)c1=O
InChIKey: GPNGBBAQRLTFSI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 hr by HTRF assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 412.49, ALogP 3.9, HBA 5, HBD 1, PSA 68.92, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccccc3Cl)c2n(C)c1=O
InChIKey: TZXZEMSLLCXPNF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 hr by HTRF assay
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 432.91, ALogP 4.25, HBA 5, HBD 1, PSA 68.92, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ncccc3C(F)(F)F)c2n(C)c1=O
InChIKey: WCLLQZBMMGSNLC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha-mediated AFT2 phosphorylation after 1 hr by HTRF assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 467.45, ALogP 4.01, HBA 6, HBD 1, PSA 81.81, QED 0.49
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3ccnn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: CPWUCLYZTKEZPT-IVZWLZJFSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibition of human recombinant mitochondrial thymidine kinase 2 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 293.28, ALogP -1.04, HBA 8, HBD 2, PSA 115.03, QED 0.75
Compound (SMILES): CCCCc1cn([C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2CO)nn1
InChIKey: BQPFJKYLPCZFDB-BFHYXJOUSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibition of human recombinant mitochondrial thymidine kinase 2 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 349.39, ALogP 0.3, HBA 8, HBD 2, PSA 115.03, QED 0.77
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(-c4ccccc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: YIIUPUWFCBAYMU-ARFHVFGLSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of human recombinant cytosolic thymidine kinase 1 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 369.38, ALogP 0.62, HBA 8, HBD 2, PSA 115.03, QED 0.7
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(Cc4ccccc4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: YSZNONLNIIELSQ-GVDBMIGSSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibition of human recombinant mitochondrial thymidine kinase 2 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.41, ALogP 0.55, HBA 8, HBD 2, PSA 115.03, QED 0.66
Compound (SMILES): Cc1cn([C@H]2C[C@H](n3cc(CC4CCCC4)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: DXQTXFIMYPXSKO-ARFHVFGLSA-N
Target: Thymidine kinase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O00142
Assay: Inhibition of human recombinant mitochondrial thymidine kinase 2 assessed as inhibition of [methyl-3H]dThd phosphorylation after 30 mins by scintillation counting
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 375.43, ALogP 0.69, HBA 8, HBD 2, PSA 115.03, QED 0.79
Compound (SMILES): Cc1cc(C)c2c(c1)C(=O)CC1(CCN(C(=O)c3cccc4cn[nH]c34)CC1)O2
InChIKey: KZAGLHIOVTWFJJ-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 389.46, ALogP 3.82, HBA 4, HBD 1, PSA 75.29, QED 0.69
Compound (SMILES): COc1cccc2c1C(=O)CC1(CCN(C(=O)c3cccc4cn[nH]c34)CC1)O2
InChIKey: CISXUVKUAIERRI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 391.43, ALogP 3.21, HBA 5, HBD 1, PSA 84.52, QED 0.73
Compound (SMILES): COc1c(Cl)ccc2c1C(=O)CC1(CCN(C(=O)c3cccc4cn[nH]c34)CC1)O2
InChIKey: QCQRRMYGQYYPJB-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 425.87, ALogP 3.87, HBA 5, HBD 1, PSA 84.52, QED 0.67
Compound (SMILES): COc1ccc2c(c1)OC1(CCN(C(=O)c3cccc4cn[nH]c34)CC1)CC2=O
InChIKey: NCYPDXNHSBTLMX-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11497
Assay: Inhibition of rat liver ACC1 after 7 mins by liquid scintillation counter
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 391.43, ALogP 3.21, HBA 5, HBD 1, PSA 84.52, QED 0.73
Compound (SMILES): O=C(O)c1cc(F)c(F)cc1-c1ccc(CCc2nc(CC3CCCCC3)c[nH]2)cc1
InChIKey: WRTOIQWQOCBQCT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 424.49, ALogP 5.96, HBA 2, HBD 2, PSA 65.98, QED 0.49
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccnc3C(=O)O)cc2)n1
InChIKey: PQISNHZUGIWXPU-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 377.49, ALogP 4.93, HBA 3, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): CCC(C)(C)Cc1c[nH]c(CCc2ccc(-c3cccc(C(=O)O)n3)cc2)n1
InChIKey: ZCNDXFIXQKOLSQ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]D-Tyr6-betaAla11-Phe13-Nle14-bombesin from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by scintillation counting
Measurement: IC50 = 2821 nM (pChEMBL 5.550000190734863)
Descriptors: MW 377.49, ALogP 4.93, HBA 3, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): O=C(N/N=C/c1cc(Br)ccc1O)c1ccccc1Cl
InChIKey: ZBQGQODXTZYKLE-CAOOACKPSA-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 353.6, ALogP 3.57, HBA 3, HBD 2, PSA 61.69, QED 0.65
Compound (SMILES): C=CCNC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1
InChIKey: LLAHJUDHJREWBP-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of human recombinant APP in CHO cells assessed as decrease in beta amyloid protein level by ELISA
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 408.51, ALogP 4.76, HBA 4, HBD 2, PSA 72.94, QED 0.43
Compound (SMILES): CC(C)NC(=O)c1ccc(-c2ccc(-c3ccccc3)n2Cc2cccc(N)n2)cc1
InChIKey: JNLDTSJNIMEHPC-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed CHO cells by FRET assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 410.52, ALogP 4.99, HBA 4, HBD 2, PSA 72.94, QED 0.47
Compound (SMILES): Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccc(C(=O)NC3CC3)cc2)n1
InChIKey: WMHJMUMMYDAGHE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed CHO cells by FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 408.51, ALogP 4.74, HBA 4, HBD 2, PSA 72.94, QED 0.48
Compound (SMILES): Nc1cccc(Cn2c(-c3ccccc3)ccc2-c2ccc(C(=O)NC3CCC3)cc2)n1
InChIKey: AQRMTQRMYHBJHU-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed CHO cells by FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 422.53, ALogP 5.13, HBA 4, HBD 2, PSA 72.94, QED 0.45
Compound (SMILES): Cn1cc2c(nc(NC(=O)Cc3ccccc3)n3nc(-c4ccc([N+](=O)[O-])cc4)nc23)n1
InChIKey: NSOPBBBAYUYNKP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human cloned adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 428.41, ALogP 2.77, HBA 9, HBD 1, PSA 133.14, QED 0.34
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CNC[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: MXAUIAYYRYRHPY-NGZAGFBYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 414.5, ALogP 3.27, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CNC[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(F)cc1
InChIKey: YPWKHLAKNOEOTA-PPPLJYFMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 432.49, ALogP 3.41, HBA 3, HBD 2, PSA 52.57, QED 0.78
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CNC[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1cccc(F)c1
InChIKey: QFSCTVSQKUFCDY-PPPLJYFMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 432.49, ALogP 3.41, HBA 3, HBD 2, PSA 52.57, QED 0.78
Compound (SMILES): C[C@@H]1CN(C(=O)[C@@H]2CNC[C@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccc(F)c(F)c1
InChIKey: FHCVSUWWTUKUEF-FEYUIWKASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 450.48, ALogP 3.55, HBA 3, HBD 2, PSA 52.57, QED 0.7
Compound (SMILES): CC#C[C@@]1(O)CC[C@@]2(Cc3ccccc3)c3ccc(C(=O)NCc4ccncc4)cc3CC[C@@H]2C1
InChIKey: JGLXEUNGCCJCDK-UPHHSBJESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]DEX from human glucocorticoid receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.61, ALogP 4.99, HBA 3, HBD 2, PSA 62.22, QED 0.52
Compound (SMILES): C=CC[C@@H]1Oc2ccc(OC#N)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: VMLKBVXDJAFFDO-KRWDZBQOSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]DEX from human glucocorticoid receptor
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 388.47, ALogP 5.84, HBA 5, HBD 1, PSA 63.51, QED 0.53
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C4CCNCC4)cc3)nc12
InChIKey: FJMYVHKWFNIERC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 320.4, ALogP 2.8, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CN1CCCCC1c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: RRMZVMRBJRDAFX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 334.42, ALogP 3.49, HBA 3, HBD 2, PSA 75.01, QED 0.77
Compound (SMILES): CN1CCCC(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)C1
InChIKey: ZLFRATDTTALTRO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 334.42, ALogP 3.14, HBA 3, HBD 2, PSA 75.01, QED 0.77
Compound (SMILES): CN1CCC(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)CC1
InChIKey: FKYXYTRRMYNSQO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 334.42, ALogP 3.14, HBA 3, HBD 2, PSA 75.01, QED 0.77
Compound (SMILES): CC(C)N1CCCCC1c1ccc(-c2nc3c(C(N)=O)cccc3[nH]2)cc1
InChIKey: PQFMYQNBODJBRE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 362.48, ALogP 4.26, HBA 3, HBD 2, PSA 75.01, QED 0.73
Compound (SMILES): Cc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)c(F)c2)cc1
InChIKey: XLSUBSWAZGYKFU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human Chem1 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 491.52, ALogP 4.68, HBA 5, HBD 4, PSA 113.01, QED 0.3
Compound (SMILES): Cc1cccc(Sc2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)cc3)c(F)c2)c1
InChIKey: OXHJCCNQRFGZGH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human Chem1 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 491.52, ALogP 4.68, HBA 5, HBD 4, PSA 113.01, QED 0.3
Compound (SMILES): Cc1ccc(Sc2ccc(-c3ccc(CCC(N)(CO)COP(=O)(O)O)c(Cl)c3)c(F)c2)cc1
InChIKey: RKQWELQMLDKMRW-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human Chem1 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 525.97, ALogP 5.34, HBA 5, HBD 4, PSA 113.01, QED 0.26
Compound (SMILES): NC(CO)(CCc1ccc(-c2ccc(SCc3ccccc3)cc2F)cc1)COP(=O)(O)O
InChIKey: DVJSZJXGRALSDM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human Chem1 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 491.52, ALogP 4.52, HBA 5, HBD 4, PSA 113.01, QED 0.23
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: NLEAWQUQPZEAOV-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 410.92, ALogP 2.17, HBA 6, HBD 4, PSA 90.15, QED 0.6
Compound (SMILES): Cc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: QQACZFXUTHECAN-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 394.92, ALogP 2.47, HBA 5, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: QRZLMTHXVLKGAR-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 408.95, ALogP 2.72, HBA 5, HBD 4, PSA 80.92, QED 0.61
Compound (SMILES): CC(C)c1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: MLRXRRJAIMLXSP-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 422.97, ALogP 3.29, HBA 5, HBD 4, PSA 80.92, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: BXNCZSLAPQETHQ-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 437, ALogP 3.46, HBA 5, HBD 4, PSA 80.92, QED 0.59
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(F)c(F)c1)C(=O)C2(F)F)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: DBCXJPULOVPXNM-CSKARUKUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 538.91, ALogP 4.78, HBA 4, HBD 1, PSA 83.55, QED 0.36
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: BZMUHPHCPVKBAC-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 576.31, ALogP 5.97, HBA 5, HBD 1, PSA 83.55, QED 0.37
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2)NS(=O)(=O)c1cccs1
InChIKey: ZZCMSWJZDPCSDP-VQHVLOKHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 507.42, ALogP 4.66, HBA 5, HBD 1, PSA 83.55, QED 0.49
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2)NS(=O)(=O)c1cccc(Cl)c1
InChIKey: OKEIGOKESHNEJW-CSKARUKUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 535.84, ALogP 5.25, HBA 4, HBD 1, PSA 83.55, QED 0.44
Compound (SMILES): CCCCCCCCCn1c(=O)c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc21
InChIKey: MUFMZCVIZNOACI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 487.48, ALogP 7.22, HBA 3, HBD 1, PSA 42.23, QED 0.2
Compound (SMILES): O=c1c2ccccc2c2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2n1CC1CCCCC1
InChIKey: TZZTZBGSLYSHGY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human ROR-gamma1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 457.41, ALogP 6.05, HBA 3, HBD 1, PSA 42.23, QED 0.38
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2ccccc21
InChIKey: ZVLMEBRSAAPUQR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35398
Assay: Inverse agonist activity at human ROR-alpha1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 251.33, ALogP 3.95, HBA 2, HBD 0, PSA 22, QED 0.65
Compound (SMILES): O=C(Nc1cccc(-c2ncnc3cc(-c4cccnc4)sc23)c1)c1cccc(C(F)(F)F)c1
InChIKey: AZHSYTBMRGLCFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.48, ALogP 6.69, HBA 5, HBD 1, PSA 67.77, QED 0.31
Compound (SMILES): O=C(Nc1cccc(-c2ncnc3cc(-c4ccncc4)sc23)c1)c1cccc(C(F)(F)F)c1
InChIKey: DPICQDOLUUWSST-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 476.48, ALogP 6.69, HBA 5, HBD 1, PSA 67.77, QED 0.31
Compound (SMILES): O=C(Nc1cccc(-c2ncnc3sc(-c4cccnc4)cc23)c1)c1cccc(C(F)(F)F)c1
InChIKey: ONKHSMLRFXSPJU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 476.48, ALogP 6.69, HBA 5, HBD 1, PSA 67.77, QED 0.31
Compound (SMILES): CCCN1C[C@H](C(=O)N2C[C@@H](C)[C@](O)(c3ccccc3)[C@@H](C)C2)[C@@H](c2ccc(F)cc2F)C1
InChIKey: ISYIDHSTRCDWJP-TYWHSSOJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 456.58, ALogP 4.39, HBA 3, HBD 1, PSA 43.78, QED 0.73
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(C3CC3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: XCIZWKVVZYEZHT-QUNVUJPXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 454.56, ALogP 4.14, HBA 3, HBD 1, PSA 43.78, QED 0.76
Compound (SMILES): CCCCN1C[C@H](C(=O)N2C[C@@H](C)[C@](O)(c3ccccc3)[C@@H](C)C2)[C@@H](c2ccc(F)cc2F)C1
InChIKey: ACTXFRVOVCDZTE-CRWYYUFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 470.6, ALogP 4.78, HBA 3, HBD 1, PSA 43.78, QED 0.66
Compound (SMILES): CC(C)CN1C[C@H](C(=O)N2C[C@@H](C)[C@](O)(c3ccccc3)[C@@H](C)C2)[C@@H](c2ccc(F)cc2F)C1
InChIKey: LGJJRZMNJBKZJQ-CRWYYUFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 470.6, ALogP 4.64, HBA 3, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): C#Cc1cccc2c1-c1ccc3c(c1[C@H](CC=C)O2)C(C)=CC(C)(C)N3
InChIKey: QOOAVFNQEWFRQY-IBGZPJMESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]DEX from human glucocorticoid receptor
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 341.45, ALogP 5.95, HBA 2, HBD 1, PSA 21.26, QED 0.54
Compound (SMILES): COc1ccc2c(c1)-c1ccc3c(c1[C@H](c1ccccc1)O2)C(C)=CC(C)(C)N3
InChIKey: QYGXPNCCWFGVRU-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]DEX from human glucocorticoid receptor
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 383.49, ALogP 6.45, HBA 3, HBD 1, PSA 30.49, QED 0.55
Compound (SMILES): C#COc1ccc2c(c1OC)-c1ccc3c(c1[C@H](CC=C)O2)C(C)=CC(C)(C)N3
InChIKey: WHIJULNQSGWLDI-SFHVURJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]DEX from human glucocorticoid receptor
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 387.48, ALogP 5.95, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): CC(C)N1CCCC(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)C1
InChIKey: QTONZRQJLGKQRC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 362.48, ALogP 3.92, HBA 3, HBD 2, PSA 75.01, QED 0.74
Compound (SMILES): CC(C)N1CCC(c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)CC1
InChIKey: XAWRSZTWBZKLHW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 362.48, ALogP 3.92, HBA 3, HBD 2, PSA 75.01, QED 0.74
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(-c3ccc(C4CCCN4)cc3)nc12
InChIKey: PWQNJRFUBWATAB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 324.36, ALogP 2.89, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): NC(=O)c1cc(Cl)cc2[nH]c(-c3ccc(C4CCCN4)cc3)nc12
InChIKey: DDDDHKQCFORNNW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 340.81, ALogP 3.41, HBA 3, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc(C4CCCN4)cc3F)nc12
InChIKey: AHIVQGOUBLVTCB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 324.36, ALogP 2.89, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): CCCCOc1ccc(-c2ccc(CCC(N)(CO)COP(=O)(O)O)c(Cl)c2)cc1
InChIKey: MBOCUUIWHKYNAC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in human Chem1 cells assessed as intracellular calcium mobilization
Measurement: EC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 457.89, ALogP 3.92, HBA 5, HBD 4, PSA 122.24, QED 0.28
Compound (SMILES): CSc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: XJDJYLNJNLGAEM-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 426.99, ALogP 2.88, HBA 6, HBD 4, PSA 80.92, QED 0.55
Compound (SMILES): CCOc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2C)cc1
InChIKey: WHSOLWOTCHFFBK-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 3990 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.55, ALogP 2.22, HBA 7, HBD 4, PSA 99.38, QED 0.53
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2C)cc1
InChIKey: WLDMZNZGTUEQJN-ZQGJOIPISA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 418.56, ALogP 2.39, HBA 6, HBD 4, PSA 90.15, QED 0.58
Compound (SMILES): COc1cc(C)c(Cc2ccc(C(C)C)cc2)cc1[C@@H]1S[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: HTWHMNISZAPAQO-SJSRKZJXSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 432.58, ALogP 2.95, HBA 6, HBD 4, PSA 90.15, QED 0.56
Compound (SMILES): CCc1ccc(Cc2cc([C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC)cc2Cl)cc1
InChIKey: ZCUPHXMNGVNWAQ-BDHVOXNPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as inhibition of glucose uptake
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 438.97, ALogP 2.73, HBA 6, HBD 4, PSA 90.15, QED 0.55
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2)NS(=O)(=O)c1cc(F)c(F)cc1F
InChIKey: NEQLRKUPYULERI-FNORWQNLSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 555.36, ALogP 5.02, HBA 4, HBD 1, PSA 83.55, QED 0.34
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2)NS(=O)(=O)c1ccc(F)c(F)c1
InChIKey: OKVJTMZLLRXEJY-WEVVVXLNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 537.37, ALogP 4.88, HBA 4, HBD 1, PSA 83.55, QED 0.45
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc(Cl)cc1Cl)C(=O)C2)NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: IITIDBUPAHYEPZ-WEVVVXLNSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 570.28, ALogP 5.91, HBA 4, HBD 1, PSA 83.55, QED 0.37
Compound (SMILES): O=C(/C=C/c1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C2)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIKey: ZEODIQUZJWXXLX-ZHACJKMWSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor in buffer
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 557.48, ALogP 5.82, HBA 5, HBD 1, PSA 83.55, QED 0.3
Compound (SMILES): CCCCn1c(=O)c2ccccc2c2cc(C)ccc21
InChIKey: NWMRKJJLGPOYJH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human ROR-gamma1 expressed in HEK293 cells after 16 hrs by luciferase reporter gene assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 265.36, ALogP 4.26, HBA 2, HBD 0, PSA 22, QED 0.65
Compound (SMILES): Nc1nc(Oc2ccccc2)nc2nc(-c3ccco3)nn12
InChIKey: ZQSNZROOZBSWNB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor in rat cerebral cortex membrane
Measurement: Ki = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 294.27, ALogP 2.15, HBA 8, HBD 1, PSA 104.36, QED 0.62
Compound (SMILES): CSc1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: APSHQFCMMKRIFB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor in rat cerebral cortex membrane
Measurement: Ki = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 248.27, ALogP 1.08, HBA 8, HBD 1, PSA 95.13, QED 0.68
Compound (SMILES): CN(C)c1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: NKEUCELRWWKAGP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor in rat cerebral cortex membrane
Measurement: Ki = 31400 nM (pChEMBL 4.5)
Descriptors: MW 245.25, ALogP 0.43, HBA 8, HBD 1, PSA 98.37, QED 0.7
Compound (SMILES): CSc1nc(NC(=O)C(c2ccccc2)c2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: YBQYCFLVEKFGGT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor in rat cerebral cortex membrane
Measurement: Ki = 557 nM (pChEMBL 6.25)
Descriptors: MW 442.5, ALogP 4.27, HBA 8, HBD 1, PSA 98.21, QED 0.39
Compound (SMILES): CSc1nc(NC(=O)Cc2ccccc2)n2nc(-c3ccco3)nc2n1
InChIKey: OCMKXBYNWNGRGY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor in rat cerebral cortex membrane
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 366.41, ALogP 2.68, HBA 8, HBD 1, PSA 98.21, QED 0.54
Compound (SMILES): COc1ccc(CC(=O)Nc2nc(SC)nc3nc(-c4ccco4)nn23)cc1
InChIKey: HAHUTUCPPSBANJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]R-PIA from adenosine A1 receptor in rat cerebral cortex membrane
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 396.43, ALogP 2.69, HBA 9, HBD 1, PSA 107.44, QED 0.5
Compound (SMILES): O=C(Nc1cccc(-c2ncnc3sc(-c4ccncc4)cc23)c1)c1cccc(C(F)(F)F)c1
InChIKey: CXIYVOOQCNGGIB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 476.48, ALogP 6.69, HBA 5, HBD 1, PSA 67.77, QED 0.31
Compound (SMILES): N#Cc1cnc2cc(-c3cccnc3)sc2c1-c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1
InChIKey: DYFSCGWRNGJIHE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.51, ALogP 7.17, HBA 5, HBD 1, PSA 78.67, QED 0.28
Compound (SMILES): N#Cc1cnc2cc(-c3ccncc3)sc2c1-c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1
InChIKey: PYVCKVQHWLDFEY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 500.51, ALogP 7.17, HBA 5, HBD 1, PSA 78.67, QED 0.28
Compound (SMILES): N#Cc1cnc2sc(-c3cccnc3)cc2c1-c1cccc(NC(=O)c2cccc(C(F)(F)F)c2)c1
InChIKey: YBBFUABHNZIITH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.51, ALogP 7.17, HBA 5, HBD 1, PSA 78.67, QED 0.28
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(CC3CC3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: OPLKXXLNRAMEBC-VHNNBIRDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 468.59, ALogP 4.39, HBA 3, HBD 1, PSA 43.78, QED 0.71
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(C3CCC3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: FTOGLQXKLWNGLW-VHNNBIRDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 468.59, ALogP 4.53, HBA 3, HBD 1, PSA 43.78, QED 0.72
Compound (SMILES): COCCN1C[C@H](C(=O)N2C[C@@H](C)[C@](O)(c3ccccc3)[C@@H](C)C2)[C@@H](c2ccc(F)cc2F)C1
InChIKey: BQPNHIVCLVPGDK-TYWHSSOJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human recombinant MC4 receptor expressed in CHO cells by cAMP responsive beta lactamase reporter gene assay
Measurement: EC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 472.58, ALogP 3.63, HBA 4, HBD 1, PSA 53.01, QED 0.7
Compound (SMILES): C[C@@H]1CN(C(=O)[C@H]2CN(C3CCOCC3)C[C@@H]2c2ccc(F)cc2F)C[C@H](C)[C@@]1(O)c1ccccc1
InChIKey: QHXVYERZGJLRLF-OJLMCXTGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [3H] melanocortin-2 from human recombinant MC4 receptor expressed in CHO cells by scintillation counting
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 498.61, ALogP 4.16, HBA 4, HBD 1, PSA 53.01, QED 0.69
Compound (SMILES): C[C@]12CCC(=O)C=C1CCC1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO
InChIKey: JYGXADMDTFJGBT-ZSWZSQRESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]DEX from human glucocorticoid receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 362.47, ALogP 1.78, HBA 5, HBD 3, PSA 94.83, QED 0.7
Compound (SMILES): C=C1CCC(Br)C(C)(C)[C@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: UHRXKJFPPKYYEC-HKALDPMFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]DEX from human glucocorticoid receptor
Measurement: Ki = 2465 nM (pChEMBL 5.610000133514404)
Descriptors: MW 418.17, ALogP 5.46, HBA 2, HBD 1, PSA 29.46, QED 0.52
Compound (SMILES): C=C1CCC(Br)C(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: UHRXKJFPPKYYEC-ZGTOLYCTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of [3H]DEX from human glucocorticoid receptor
Measurement: Ki = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 418.17, ALogP 5.46, HBA 2, HBD 1, PSA 29.46, QED 0.52
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc([C@H]4CCCN4)cc3F)nc12
InChIKey: AHIVQGOUBLVTCB-CQSZACIVSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 324.36, ALogP 2.89, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): NC(=O)c1cccc2[nH]c(-c3ccc([C@@H]4CCCN4)cc3F)nc12
InChIKey: AHIVQGOUBLVTCB-AWEZNQCLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 324.36, ALogP 2.89, HBA 3, HBD 3, PSA 83.8, QED 0.69
Compound (SMILES): NC(=O)c1cc(F)cc2[nH]c(-c3ccc(C4CCCN4)cc3F)nc12
InChIKey: XGENYJUHKQYGTB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 using [3H]NAD+ by top count scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 342.35, ALogP 3.03, HBA 3, HBD 3, PSA 83.8, QED 0.68