lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cccc(Cl)c2)n1CC1CC1
InChIKey: GDXRDKCXJWWHLO-UZYVYHOESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor expressed in CHO cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 362.93, ALogP 4.96, HBA 3, HBD 0, PSA 34.36, QED 0.76
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cccc(Br)c2)n1CC1CC1
InChIKey: NGBMQCUWIZPJCG-UZYVYHOESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 407.38, ALogP 5.07, HBA 3, HBD 0, PSA 34.36, QED 0.7
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cccc(N(C)C)c2)n1CC1CC1
InChIKey: SJUXAWUFNBYRHO-XDOYNYLZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor expressed in CHO cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 371.55, ALogP 4.37, HBA 4, HBD 0, PSA 37.6, QED 0.8
Compound (SMILES): Cc1cccc(C(=O)/N=c2\sc(C(C)(C)C)c(C)n2CC2CC2)c1
InChIKey: FJDYNPKYYPRTNY-VZCXRCSSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor expressed in CHO cells
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 342.51, ALogP 4.62, HBA 3, HBD 0, PSA 34.36, QED 0.8
Compound (SMILES): COc1cccc(C(=O)/N=c2\sc(C(C)(C)C)c(C)n2CC2CC2)c1
InChIKey: JQVUKWSUYPRATD-VZCXRCSSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor expressed in CHO cells
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 358.51, ALogP 4.32, HBA 4, HBD 0, PSA 43.59, QED 0.82
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cccc(OC(F)(F)F)c2)n1CC1CC1
InChIKey: FLYCNFMYRXXCOY-MOHJPFBDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor expressed in CHO cells
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 412.48, ALogP 5.21, HBA 4, HBD 0, PSA 43.59, QED 0.69
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cccc(C(F)(F)F)c2)n1CC1CC1
InChIKey: ONKRCYRPFLCEQL-MOHJPFBDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor expressed in CHO cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 396.48, ALogP 5.33, HBA 3, HBD 0, PSA 34.36, QED 0.69
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2ccccc2C(F)(F)F)n1CC1CC1
InChIKey: DFPGZEGZMMKWOC-MOHJPFBDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor expressed in CHO cells
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 396.48, ALogP 5.33, HBA 3, HBD 0, PSA 34.36, QED 0.69
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cccc(C(F)(F)F)c2)n1C
InChIKey: QOBMEDPRCARPJS-QNGOZBTKSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor expressed in CHO cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 356.41, ALogP 4.45, HBA 3, HBD 0, PSA 34.36, QED 0.74
Compound (SMILES): CCn1c(C)c(C(C)(C)C)s/c1=N\C(=O)c1cccc(C(F)(F)F)c1
InChIKey: AKJOBTHOFDFQDQ-JWGURIENSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor expressed in CHO cells
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 370.44, ALogP 4.94, HBA 3, HBD 0, PSA 34.36, QED 0.74
Compound (SMILES): CCCn1c(C)c(C(C)(C)C)s/c1=N\C(=O)c1cccc(C(F)(F)F)c1
InChIKey: PBMNHVDLSCJQRB-QJOMJCCJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor expressed in CHO cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 384.47, ALogP 5.33, HBA 3, HBD 0, PSA 34.36, QED 0.7
Compound (SMILES): COCCn1c(C)c(C(C)(C)C)s/c1=N\C(=O)c1cccc(C(F)(F)F)c1
InChIKey: WOOLJWGVJCDMEU-QJOMJCCJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 400.47, ALogP 4.56, HBA 4, HBD 0, PSA 43.59, QED 0.76
Compound (SMILES): CCOCCn1c(C)c(C(C)(C)C)s/c1=N\C(=O)c1cccc(C(F)(F)F)c1
InChIKey: WCVDFGYSWQKAQI-MOHJPFBDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor expressed in CHO cells
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 414.49, ALogP 4.95, HBA 4, HBD 0, PSA 43.59, QED 0.65
Compound (SMILES): Cc1s/c(=N\C(=O)c2cccc(C(F)(F)F)c2)n(CC2CC2)c1C
InChIKey: HCHMXMMMAWMSNQ-PGMHBOJBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor expressed in CHO cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 354.4, ALogP 4.34, HBA 3, HBD 0, PSA 34.36, QED 0.81
Compound (SMILES): Cc1c(C(C)C)s/c(=N\C(=O)c2cccc(C(F)(F)F)c2)n1CC1CC1
InChIKey: CKQNNUBIMXAPRS-NKFKGCMQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor expressed in CHO cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 382.45, ALogP 5.15, HBA 3, HBD 0, PSA 34.36, QED 0.72
Compound (SMILES): CCOC(=O)c1s/c(=N\C(=O)c2cccc(C(F)(F)F)c2)n(CC2CC2)c1C
InChIKey: VCRMLBYWNMZLCM-NKFKGCMQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor expressed in CHO cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 412.43, ALogP 4.2, HBA 5, HBD 0, PSA 60.66, QED 0.69
Compound (SMILES): Cc1c(C(=O)N(C)C)s/c(=N\C(=O)c2cccc(C(F)(F)F)c2)n1CC1CC1
InChIKey: OEVHQALCNZSKAN-NKFKGCMQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.45, ALogP 3.73, HBA 4, HBD 0, PSA 54.67, QED 0.77
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cccc(C(F)(F)F)c2Cl)n1CC1CC1
InChIKey: JOWJAJGVWYEJGH-BWAHOGKJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor expressed in CHO cells
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 430.92, ALogP 5.98, HBA 3, HBD 0, PSA 34.36, QED 0.59
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2ccc(Cl)c(C(F)(F)F)c2)n1CC1CC1
InChIKey: FMJPYKRJGDIQFB-BWAHOGKJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor expressed in CHO cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 430.92, ALogP 5.98, HBA 3, HBD 0, PSA 34.36, QED 0.59
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cc(C(F)(F)F)ccc2Cl)n1CC1CC1
InChIKey: FONNLSRQODSVPE-BWAHOGKJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor expressed in CHO cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 430.92, ALogP 5.98, HBA 3, HBD 0, PSA 34.36, QED 0.59
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cc(C(F)(F)F)ccc2F)n1CC1CC1
InChIKey: FDQPKQBWLVQVKC-BWAHOGKJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor expressed in CHO cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 414.47, ALogP 5.46, HBA 3, HBD 0, PSA 34.36, QED 0.61
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)c(C)n1CC1CC1
InChIKey: RWPLAHLWOIJVAB-PLRJNAJWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor expressed in CHO cells
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 410.51, ALogP 5.63, HBA 3, HBD 0, PSA 34.36, QED 0.65
Compound (SMILES): COc1ccc(C(F)(F)F)cc1C(=O)/N=c1\sc(C(C)(C)C)c(C)n1CC1CC1
InChIKey: UBYJCLVXLMEREE-PLRJNAJWSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor expressed in CHO cells
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 426.5, ALogP 5.33, HBA 4, HBD 0, PSA 43.59, QED 0.66
Compound (SMILES): Cc1c(C(C)(C)C)s/c(=N\C(=O)c2cc(C(F)(F)F)ccc2N(C)C)n1CC1CC1
InChIKey: BLBIJEGJALRLOC-QOMWVZHYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 form human CB2 receptor expressed in CHO cells
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 439.55, ALogP 5.39, HBA 4, HBD 0, PSA 37.6, QED 0.64
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(Nc4ccncc4)cc3)c1C2
InChIKey: MCYDTCRXMLFYCC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 1288 nM (pChEMBL 5.889999866485596)
Descriptors: MW 384.44, ALogP 4.8, HBA 5, HBD 2, PSA 72.06, QED 0.46
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(N4CCOCC4)cc3)c1C2
InChIKey: TVULTBQPKBBZJT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 6223 nM (pChEMBL 5.210000038146973)
Descriptors: MW 377.44, ALogP 3.5, HBA 5, HBD 1, PSA 59.61, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(N4CCC(O)CC4)cc3)c1C2
InChIKey: SREOLAJRNPNMOJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 4579 nM (pChEMBL 5.340000152587891)
Descriptors: MW 391.47, ALogP 3.63, HBA 5, HBD 2, PSA 70.61, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(-c4nn[nH]n4)cc3)c1C2
InChIKey: NDAAHSGATZAMOW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 360.38, ALogP 2.85, HBA 6, HBD 2, PSA 101.6, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(-c4cn[nH]c4)cc3)c1C2
InChIKey: JPCGMYWNAXYXNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 358.4, ALogP 4.06, HBA 4, HBD 2, PSA 75.82, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(-c4ccc[nH]4)cc3)c1C2
InChIKey: RJYUPWMXOPTILG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 357.41, ALogP 4.66, HBA 3, HBD 2, PSA 62.93, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(-c4c[nH]cn4)cc3)c1C2
InChIKey: VYOZQJJOPAZQKH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 358.4, ALogP 4.06, HBA 4, HBD 2, PSA 75.82, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(-c4cn(C)cn4)cc3)c1C2
InChIKey: WXTZNOURDMWZQW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 1374 nM (pChEMBL 5.860000133514404)
Descriptors: MW 372.43, ALogP 4.07, HBA 5, HBD 1, PSA 64.96, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(-c4cncn4C)cc3)c1C2
InChIKey: BLIVKENFXUSCOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 3709 nM (pChEMBL 5.429999828338623)
Descriptors: MW 372.43, ALogP 4.07, HBA 5, HBD 1, PSA 64.96, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(-c4ccc(C(=O)O)o4)cc3)c1C2
InChIKey: UUYOZZHXKHNWFJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 3003 nM (pChEMBL 5.519999980926514)
Descriptors: MW 402.41, ALogP 4.62, HBA 5, HBD 2, PSA 97.58, QED 0.45
Compound (SMILES): C#Cc1[nH]nc2c1Cc1cc(OC)c(OC)cc1-2
InChIKey: FFYURPALMHSIBJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 240.26, ALogP 1.98, HBA 3, HBD 1, PSA 47.14, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(C#Cc3ccc(O)cc3)c1C2
InChIKey: WVNJNNPNVVLHTC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 332.36, ALogP 3.1, HBA 4, HBD 2, PSA 67.37, QED 0.55
Compound (SMILES): COc1cc(C#Cc2[nH]nc3c2Cc2cc(OC)c(OC)cc2-3)ccc1O
InChIKey: MPWLZTAOZDBWMH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 362.39, ALogP 3.11, HBA 5, HBD 2, PSA 76.6, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(C#Cc3ccc(C#N)cc3)c1C2
InChIKey: FLKCHEUCGSFQFD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.37, ALogP 3.27, HBA 4, HBD 1, PSA 70.93, QED 0.57
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(C#Cc3ccc(NC(N)=O)cc3)c1C2
InChIKey: ORBCNVXMBZBUOS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 1743 nM (pChEMBL 5.760000228881836)
Descriptors: MW 374.4, ALogP 2.89, HBA 4, HBD 3, PSA 102.26, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(C#Cc3ccc(C(N)=O)cc3)c1C2
InChIKey: NIAKCLPBSMWCIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 2.5, HBA 4, HBD 2, PSA 90.23, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(-c4ccc(O)cc4)nc3)c1C2
InChIKey: ZPIWAGFWLSIMFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 385.42, ALogP 4.43, HBA 5, HBD 2, PSA 80.26, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3cccnc3)c1C2
InChIKey: ZBNLNBPVRLJSFI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 293.33, ALogP 3.06, HBA 4, HBD 1, PSA 60.03, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(Cl)nc3)c1C2
InChIKey: UREGRWGRNLXNDL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 327.77, ALogP 3.71, HBA 4, HBD 1, PSA 60.03, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(F)nc3)c1C2
InChIKey: YBYUAOHRQIZMKQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 311.32, ALogP 3.2, HBA 4, HBD 1, PSA 60.03, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(Br)nc3)c1C2
InChIKey: XBSOJGGGKSOODO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 372.22, ALogP 3.82, HBA 4, HBD 1, PSA 60.03, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(C(F)(F)F)nc3)c1C2
InChIKey: VXCIMFCMPOTCFB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 361.32, ALogP 4.08, HBA 4, HBD 1, PSA 60.03, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3cnc(Cl)c(Cl)c3)c1C2
InChIKey: KQVLVCFNFVOFNV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 362.22, ALogP 4.37, HBA 4, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(Cl)nc3Cl)c1C2
InChIKey: RIRDKRREPJVDDC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.22, ALogP 4.37, HBA 4, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3ccc(C#N)cn3)c1C2
InChIKey: MOGIIZTTYMAPGD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 318.34, ALogP 2.93, HBA 5, HBD 1, PSA 83.82, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3cnccn3)c1C2
InChIKey: WQUWAGYGCJJBBL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 294.31, ALogP 2.46, HBA 5, HBD 1, PSA 72.92, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)-c1n[nH]c(-c3cncnc3)c1C2
InChIKey: IDUILALUGXPANO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 294.31, ALogP 2.46, HBA 5, HBD 1, PSA 72.92, QED 0.63
Compound (SMILES): COc1cc2c(cc1OCCCN(C)C)Cc1c-2n[nH]c1-c1ccc(C#N)cc1
InChIKey: UOYTWELNGKTKJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 388.47, ALogP 3.86, HBA 5, HBD 1, PSA 74.17, QED 0.49
Compound (SMILES): COc1cc2c(cc1OCCCN1CCOCC1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1
InChIKey: VSCASMLRSQQEQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 430.51, ALogP 3.63, HBA 6, HBD 1, PSA 83.4, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC(CO)CO)Cc1c-2n[nH]c1-c1ccc(C#N)cc1
InChIKey: BWYOIUBXTZWYLK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 377.4, ALogP 2.26, HBA 6, HBD 3, PSA 111.39, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC[C@H](O)CO)Cc1c-2n[nH]c1-c1ccc(C#N)cc1
InChIKey: JQSLLELUZHQJDO-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 377.4, ALogP 2.26, HBA 6, HBD 3, PSA 111.39, QED 0.48
Compound (SMILES): COc1cc2c(cc1OCc1cccnc1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1
InChIKey: AIHJJLFGNAPAEA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 394.43, ALogP 4.5, HBA 5, HBD 1, PSA 83.82, QED 0.47
Compound (SMILES): COc1cc2c(cc1OCc1ccncc1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1
InChIKey: RKVMNMRIFAGNAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.43, ALogP 4.5, HBA 5, HBD 1, PSA 83.82, QED 0.47
Compound (SMILES): COc1cc2c(cc1OCc1ccccn1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1
InChIKey: FYLCHRVAOZHKJM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 394.43, ALogP 4.5, HBA 5, HBD 1, PSA 83.82, QED 0.47
Compound (SMILES): CCc1ccc(CCOc2cc3c(cc2OC)-c2n[nH]c(-c4ccc(C#N)cc4)c2C3)nc1
InChIKey: ZDGUCESJROXIEX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 436.52, ALogP 5.11, HBA 5, HBD 1, PSA 83.82, QED 0.38
Compound (SMILES): COc1cc2c(cc1OCCc1ncsc1C)Cc1c-2n[nH]c1-c1ccc(C#N)cc1
InChIKey: DCZDMUYLWCHOIX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 428.52, ALogP 4.91, HBA 6, HBD 1, PSA 83.82, QED 0.42
Compound (SMILES): COc1cc2c(cc1Cn1ccnc1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1
InChIKey: XEPCYHKWASJTHM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 367.41, ALogP 3.77, HBA 5, HBD 1, PSA 79.52, QED 0.52
Compound (SMILES): COc1cc2c(cc1OCC1CCOC1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1
InChIKey: NCFZLQLUJPYZJY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 387.44, ALogP 3.94, HBA 5, HBD 1, PSA 80.16, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC1CCOC1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1
InChIKey: JPGUBYYIMFDVHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 373.41, ALogP 3.7, HBA 5, HBD 1, PSA 80.16, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC1CCOCC1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1
InChIKey: ODULEGJXQPONLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 387.44, ALogP 4.09, HBA 5, HBD 1, PSA 80.16, QED 0.57
Compound (SMILES): COc1cc2c(cc1C(=O)N[C@H]1CC[C@H](O)CC1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1
InChIKey: KIJMUDYRZROPGE-IYARVYRRSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 428.49, ALogP 3.56, HBA 5, HBD 3, PSA 111.03, QED 0.46
Compound (SMILES): COc1cc2c(cc1CN[C@H]1CC[C@H](O)CC1)Cc1c-2n[nH]c1-c1ccc(C#N)cc1
InChIKey: VUOMCYBVXLTIPV-MXVIHJGJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 414.51, ALogP 3.92, HBA 5, HBD 3, PSA 93.96, QED 0.46
Compound (SMILES): COc1cc2c(cc1O)Cc1c-2n[nH]c1-c1ccc(C#N)cc1
InChIKey: PGYAVAFIQTYSFY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 303.32, ALogP 3.23, HBA 4, HBD 2, PSA 81.93, QED 0.6
Compound (SMILES): O=c1[nH]c(CCCN2CC=C(c3ccccc3)CC2)nc2ccccc12
InChIKey: YOLWLBZFKFREBH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 345.45, ALogP 3.65, HBA 3, HBD 1, PSA 48.99, QED 0.77
Compound (SMILES): O=c1[nH]c(CCCN2CCC(c3ccccc3)CC2)nc2ccccc12
InChIKey: GNEBUQTZKVXTKB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 347.46, ALogP 3.74, HBA 3, HBD 1, PSA 48.99, QED 0.76
Compound (SMILES): O=c1[nH]c(C2=CC(N3CC=C(c4ccccc4)CC3)CC2)nc2ccccc12
InChIKey: HYCGKBODUXUFQK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 369.47, ALogP 4.26, HBA 3, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): O=c1[nH]c(C2=CC(N3CC=C(c4ccccc4)CC3)CCC2)nc2ccccc12
InChIKey: OOOJBZDZBMLXDD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 383.5, ALogP 4.65, HBA 3, HBD 1, PSA 48.99, QED 0.72
Compound (SMILES): O=c1[nH]c(C2CCCC(N3CC=C(c4ccccc4)CC3)C2)nc2ccccc12
InChIKey: FSTPASBRYMQDSX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 385.51, ALogP 4.74, HBA 3, HBD 1, PSA 48.99, QED 0.71
Compound (SMILES): O=c1[nH]c([C@H]2CC[C@@H](N3CC=C(c4ccccc4)CC3)CC2)nc2ccccc12
InChIKey: COEAISAKKLHJPC-OYRHEFFESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 385.51, ALogP 4.74, HBA 3, HBD 1, PSA 48.99, QED 0.71
Compound (SMILES): O=c1[nH]c([C@H]2CC[C@H](N3CC=C(c4ccccc4)CC3)CC2)nc2ccccc12
InChIKey: COEAISAKKLHJPC-MEMLXQNLSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 385.51, ALogP 4.74, HBA 3, HBD 1, PSA 48.99, QED 0.71
Compound (SMILES): O=c1[nH]c(N2CC(N3CC=C(c4ccccc4)CC3)C2)nc2ccccc12
InChIKey: YMVILPWHYPJIRX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.45, ALogP 2.9, HBA 4, HBD 1, PSA 52.23, QED 0.78
Compound (SMILES): Cn1c(/C=C/c2ccc(C#N)cc2C(=O)O)cc2ccccc21
InChIKey: OBGOUZWFWMXGPC-CMDGGOBGSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity at human serum albumin
Measurement: Kd = 390.03 nM (pChEMBL 6.409999847412109)
Descriptors: MW 302.33, ALogP 3.92, HBA 3, HBD 1, PSA 66.02, QED 0.8
Compound (SMILES): O=c1[nH]c(N2CCC(N3CC=C(c4ccccc4)CC3)C2)nc2ccccc12
InChIKey: GMELGVOWUOVYSE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 372.47, ALogP 3.29, HBA 4, HBD 1, PSA 52.23, QED 0.77
Compound (SMILES): O=c1[nH]c(N2CCC(N3CC=C(c4ccccc4)CC3)CC2)nc2ccccc12
InChIKey: TYIYEEGUDVBHEJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 386.5, ALogP 3.68, HBA 4, HBD 1, PSA 52.23, QED 0.75
Compound (SMILES): COC(=O)c1ccnc(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: QEUHNGLNTGDSQX-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Sk-Hep1 cells by reporter gene assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 420.51, ALogP 4.35, HBA 5, HBD 1, PSA 77.52, QED 0.7
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cc(C(=O)O)ccn1
InChIKey: YEWWNCGLLYVLPS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Sk-Hep1 cells by reporter gene assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 406.48, ALogP 4.27, HBA 4, HBD 2, PSA 88.52, QED 0.75
Compound (SMILES): O=c1[nH]c(C2=CC(N3CC=C(c4ccc(F)cc4)CC3)CC2)nc2ccccc12
InChIKey: QXUCMOLLZKKAIW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 387.46, ALogP 4.4, HBA 3, HBD 1, PSA 48.99, QED 0.72
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cc(C(=O)NCc2ccco2)ccn1
InChIKey: FJOKEPFTMZTYDS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Sk-Hep1 cells by reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.58, ALogP 5.09, HBA 5, HBD 2, PSA 93.46, QED 0.46
Compound (SMILES): O=c1[nH]c(C2=C[C@@H](N3CC=C(c4ccccc4)CC3)CC2)nc2c(Cl)cccc12
InChIKey: JEGFQXAJZIUNBP-IBGZPJMESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 403.91, ALogP 4.91, HBA 3, HBD 1, PSA 48.99, QED 0.68
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cc(C(=O)NCCc2ccncc2)ccn1
InChIKey: JBPPWJQAFFNTHJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Sk-Hep1 cells by reporter gene assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 510.64, ALogP 4.93, HBA 5, HBD 2, PSA 93.21, QED 0.43
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cc(C(=O)NCCCn2ccnc2)ccn1
InChIKey: QUWBNMYILIJKRQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Sk-Hep1 cells by reporter gene assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 513.64, ALogP 4.58, HBA 6, HBD 2, PSA 98.14, QED 0.39
Compound (SMILES): O=c1[nH]c(C2=C[C@H](N3CC=C(c4ccccc4)CC3)CC2)nc2c(Cl)cccc12
InChIKey: JEGFQXAJZIUNBP-LJQANCHMSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 403.91, ALogP 4.91, HBA 3, HBD 1, PSA 48.99, QED 0.68
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cc(C(=O)Nc2ccc(Cl)cc2)ccn1
InChIKey: KXAKUYHOMVNFBQ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Sk-Hep1 cells by reporter gene assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 516.04, ALogP 6.47, HBA 4, HBD 2, PSA 80.32, QED 0.38
Compound (SMILES): O=c1[nH]c(C2=CC(N3CC=C(c4ccc(F)cc4)CC3)CC2)nc2c(Cl)cccc12
InChIKey: MCEUIALTZODGFY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 421.9, ALogP 5.05, HBA 3, HBD 1, PSA 48.99, QED 0.64
Compound (SMILES): Cc1cccc2c(=O)[nH]c(C3=CC(N4CC=C(c5ccc(F)cc5)CC4)CC3)nc12
InChIKey: AHSJHFVRKREMRT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 401.49, ALogP 4.71, HBA 3, HBD 1, PSA 48.99, QED 0.69
Compound (SMILES): NC(=O)c1ccnc(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: JOJWHUPSORPQDS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Sk-Hep1 cells by reporter gene assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 405.5, ALogP 3.67, HBA 4, HBD 2, PSA 94.31, QED 0.77
Compound (SMILES): COC(=O)c1cncc(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: OASPCDILGCFCDY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Sk-Hep1 cells by reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.51, ALogP 4.35, HBA 5, HBD 1, PSA 77.52, QED 0.7
Compound (SMILES): O=c1[nH]c(C2=C[C@@H](N3CCC(c4ccccc4)CC3)CC2)nc2c(Cl)cccc12
InChIKey: WGBZFQJXRNSUNB-IBGZPJMESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 405.93, ALogP 5, HBA 3, HBD 1, PSA 48.99, QED 0.67
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cncc(C(=O)O)c1
InChIKey: RDQSNARBRVOISS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Sk-Hep1 cells by reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.48, ALogP 4.27, HBA 4, HBD 2, PSA 88.52, QED 0.75
Compound (SMILES): O=c1[nH]c(C2=C[C@@H](N3CCC(c4ccc(F)cc4)CC3)CC2)nc2c(Cl)cccc12
InChIKey: QQGFRGBWSWSPDS-IBGZPJMESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 423.92, ALogP 5.14, HBA 3, HBD 1, PSA 48.99, QED 0.63
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cncc(C(=O)NCc2ccco2)c1
InChIKey: RHDUIDGQTRHIQT-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Sk-Hep1 cells by reporter gene assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 485.58, ALogP 5.09, HBA 5, HBD 2, PSA 93.46, QED 0.46
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cncc(C(=O)NCCc2ccncc2)c1
InChIKey: PBAQWBCTWPMCBU-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Sk-Hep1 cells by reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.64, ALogP 4.93, HBA 5, HBD 2, PSA 93.21, QED 0.43
Compound (SMILES): O=C(COc1ccc(C23CC4CC(CC(C4)C2)C3)cc1)Nc1cncc(C(=O)NCCCn2ccnc2)c1
InChIKey: APWXLRMFNDETFR-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Sk-Hep1 cells by reporter gene assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 513.64, ALogP 4.58, HBA 6, HBD 2, PSA 98.14, QED 0.39
Compound (SMILES): NC(=O)c1cncc(NC(=O)COc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)c1
InChIKey: RNKGSWWPDQQSGF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia induced HIF1-alpha transcriptional activity in human Sk-Hep1 cells by reporter gene assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 405.5, ALogP 3.67, HBA 4, HBD 2, PSA 94.31, QED 0.77
Compound (SMILES): O=c1[nH]c(C2=C[C@H](N3CCC(c4ccc(F)cc4)CC3)CC2)nc2c(Cl)cccc12
InChIKey: QQGFRGBWSWSPDS-LJQANCHMSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 423.92, ALogP 5.14, HBA 3, HBD 1, PSA 48.99, QED 0.63
Compound (SMILES): Cc1cccc2c(=O)[nH]c(C3=CC(N4CCC(c5ccc(F)cc5)CC4)CC3)nc12
InChIKey: FKBRAGVUNJQNJG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 403.5, ALogP 4.8, HBA 3, HBD 1, PSA 48.99, QED 0.68
Compound (SMILES): Cc1cccc2c(=O)[nH]c(C3=CC(N4CCC(c5ccc(Cl)cc5)CC4)CC3)nc12
InChIKey: JYFRAWWHTLNOTA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 419.96, ALogP 5.31, HBA 3, HBD 1, PSA 48.99, QED 0.63
Compound (SMILES): O=c1[nH]c(C2=CC(N3CCN(c4ccc(Cl)cc4)CC3)CC2)nc2ccccc12
InChIKey: QNRPIDRJRVEQLF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.92, ALogP 3.94, HBA 4, HBD 1, PSA 52.23, QED 0.72
Compound (SMILES): O=c1[nH]c(C2=CC(N3CCN(c4ccc(F)cc4)CC3)CC2)nc2c(Cl)cccc12
InChIKey: GPGHAEZSQYYSDX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 424.91, ALogP 4.08, HBA 4, HBD 1, PSA 52.23, QED 0.69
Compound (SMILES): Cc1cccc2c(=O)[nH]c(C3=CC(N4CCN(c5ccc(Cl)cc5)CC4)CC3)nc12
InChIKey: QJKXVFJNFCANON-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 420.94, ALogP 4.25, HBA 4, HBD 1, PSA 52.23, QED 0.69
Compound (SMILES): O=c1[nH]c(CCCN2CC=C(c3ccc(F)cc3)CC2)nc2ccccc12
InChIKey: JFSNQOXGPKPECX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) after 15 mins by fluorometric analysis
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 363.44, ALogP 3.78, HBA 3, HBD 1, PSA 48.99, QED 0.75
Compound (SMILES): O=c1[nH]c(CCCN2CC=C(c3ccc(Cl)cc3)CC2)nc2ccccc12
InChIKey: ICKHQBFMNJZNAQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 379.89, ALogP 4.3, HBA 3, HBD 1, PSA 48.99, QED 0.72
Compound (SMILES): O=c1[nH]c(CCCN2CC=C(c3ccccc3)CC2)nc2c(Cl)cccc12
InChIKey: RTHFDNGPDMXTQU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 379.89, ALogP 4.3, HBA 3, HBD 1, PSA 48.99, QED 0.72
Compound (SMILES): O=c1[nH]c(CCCN2CC=C(c3ccc(F)cc3)CC2)nc2c(Cl)cccc12
InChIKey: ACCULLWIBRVLMN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant N-terminal 6His-6Lys-TEV tagged PARP1 full length expressed in pFastBac expression system incubated for 4 hrs by fluorescence anisotropy binding assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 397.88, ALogP 4.44, HBA 3, HBD 1, PSA 48.99, QED 0.69
Compound (SMILES): Cc1cccc2c(=O)[nH]c(CCCN3CC=C(c4ccc(F)cc4)CC3)nc12
InChIKey: LOFDUAJQRUYHBR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant PARP1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 377.46, ALogP 4.09, HBA 3, HBD 1, PSA 48.99, QED 0.73
Compound (SMILES): Cc1cccc2c(=O)[nH]c(CCCN3CC=C(c4ccc(Cl)cc4)CC3)nc12
InChIKey: OPSYTLDVTCEVQR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 393.92, ALogP 4.61, HBA 3, HBD 1, PSA 48.99, QED 0.69
Compound (SMILES): O=c1[nH]c(CCCN2CCC(c3ccccc3)CC2)nc2c(Cl)cccc12
InChIKey: ZUWRJCHNQXZPKT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 381.91, ALogP 4.39, HBA 3, HBD 1, PSA 48.99, QED 0.71
Compound (SMILES): O=c1[nH]c(CCCN2CCC(c3ccc(F)cc3)CC2)nc2c(Cl)cccc12
InChIKey: NDFQKILREVNCLZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of PARP-2 (unknown origin)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 399.9, ALogP 4.53, HBA 3, HBD 1, PSA 48.99, QED 0.69
Compound (SMILES): Cc1cc(Sc2cc(C#CCN3CCOCC3)nc(C#Cc3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIKey: XKBOWVVNDOSFQR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha by transactivation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 566.6, ALogP 5.11, HBA 6, HBD 1, PSA 71.89, QED 0.42
Compound (SMILES): O=C(O)COc1ccc(Sc2cc(C#CCN3CCOCC3)nc(C#Cc3ccc(C(F)(F)F)cc3)c2)c2c1CCC2
InChIKey: AKQAEZPFLKFQCZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta by transactivation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 592.64, ALogP 5.29, HBA 6, HBD 1, PSA 71.89, QED 0.39
Compound (SMILES): C/C=C/C=C/C(=O)O
InChIKey: WSWCOQWTEOXDQX-MQQKCMAXSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 112.13, ALogP 1.2, HBA 1, HBD 1, PSA 37.3, QED 0.43
Compound (SMILES): Cc1ccc(S(=O)(=O)n2c3ccc(Cl)cc3c3ccc(C(C)C(=O)OCc4ccccc4)cc32)cc1
InChIKey: HUIOFJWDYGEHTM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.03, ALogP 6.84, HBA 5, HBD 0, PSA 65.37, QED 0.23
Compound (SMILES): CC(C(=O)OCc1ccccc1)c1ccc2c3cc(Cl)ccc3n(S(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c2c1
InChIKey: VHXQZGKRDQETRR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 640, ALogP 8.57, HBA 5, HBD 0, PSA 65.37, QED 0.14
Compound (SMILES): CC(C)(C)OC(=O)COc1ccc(NS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIKey: HEIVHANJDJIHSZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 499.43, ALogP 5.25, HBA 5, HBD 1, PSA 81.7, QED 0.43
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)OC(C)(C)C)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: SYJWNCMMYIFLIG-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as reduction of Amyloid beta-38 formation by LPECL assay
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 611.64, ALogP 8, HBA 5, HBD 0, PSA 72.91, QED 0.13
Compound (SMILES): CCCCCCCCN(c1ccc(OCC(=O)O)cc1)S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: CBMGDIGTWVHVOC-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Effect on gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in Amyloid beta38 formation by LPECL assay
Measurement: EC50 = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 555.54, ALogP 6.74, HBA 4, HBD 1, PSA 83.91, QED 0.22
Compound (SMILES): O=C1/C(=C/c2ccc(O)cc2)COc2cc(O)ccc21
InChIKey: CWFKSHWAQPOKQP-YRNVUSSQSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 268.27, ALogP 2.76, HBA 4, HBD 2, PSA 66.76, QED 0.78
Compound (SMILES): N#Cc1ccc(-c2[nH]nc3c2Cc2cc(C(=O)N[C@H]4CC[C@H](O)CC4)ccc2-3)cc1
InChIKey: ZFORQSJUGGZQNZ-WGSAOQKQSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 398.47, ALogP 3.55, HBA 4, HBD 3, PSA 101.8, QED 0.49
Compound (SMILES): C=C1OC(CC)=N[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)=O)cc3)C[C@@]12C
InChIKey: WIUDNDXMQHQJIL-QLAZATLASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in human T47D cells assessed as inhibition of promegestone-induced alkaline phosphatase activity
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 469.63, ALogP 6.88, HBA 4, HBD 0, PSA 55.73, QED 0.45
Compound (SMILES): C=C1OC(C)=N[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)=O)cc3)C[C@@]12C
InChIKey: YISCUJJPIJSXKK-ONBAZCQBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in human T47D cells assessed as inhibition of promegestone-induced alkaline phosphatase activity
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 455.6, ALogP 6.49, HBA 4, HBD 0, PSA 55.73, QED 0.48
Compound (SMILES): C=C1OC=N[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(C(C)=O)cc3)C[C@@]12C
InChIKey: YIMHWIPPIFQTPY-QYQUYBGJSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in human T47D cells assessed as inhibition of promegestone-induced alkaline phosphatase activity
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 441.57, ALogP 6.1, HBA 4, HBD 0, PSA 55.73, QED 0.52
Compound (SMILES): C=C1OC(CC)=N[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]12C
InChIKey: QVAJVVLNYGAVHR-QLAZATLASA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in human T47D cells assessed as inhibition of promegestone-induced alkaline phosphatase activity
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 470.66, ALogP 6.74, HBA 4, HBD 0, PSA 41.9, QED 0.49
Compound (SMILES): C=C1OC(C)=N[C@]12CC[C@H]1[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]12C
InChIKey: DUAREOBRKPUOBM-ONBAZCQBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor expressed in human T47D cells assessed as inhibition of promegestone-induced alkaline phosphatase activity
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 456.63, ALogP 6.35, HBA 4, HBD 0, PSA 41.9, QED 0.52