lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: RHLMXWCISNJNDH-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]orexin-A from human OX1R expressed in CHO cell membranes by scintillation counting method
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 586.71, ALogP 5.02, HBA 6, HBD 3, PSA 116.84, QED 0.21
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2ccccc2N(C)C)c1
InChIKey: BXJSAMKIFDDLGI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHOK1 cells by NFAT-response luciferase reporter gene assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 615.76, ALogP 4.77, HBA 7, HBD 3, PSA 120.08, QED 0.2
Compound (SMILES): COc1ccc(/C=C/c2ccccc2N2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: MKFOSSOUEAENMG-ACCUITESSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Binding affinity to LXR-beta ligand binding domain (unknown origin) by TR-FRET assay in presence of 0.1 uM agonist N-(4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 385.42, ALogP 4.67, HBA 4, HBD 0, PSA 55.84, QED 0.47
Compound (SMILES): CCS(=O)(=O)N[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: HYNANJUKEMCYEQ-GVYRHCHYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 471.46, ALogP 1.94, HBA 6, HBD 1, PSA 116.57, QED 0.67
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)CC(F)(F)C1
InChIKey: GZHPOGVPEBAKBW-SNVBAGLBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 483.5, ALogP 3.22, HBA 8, HBD 3, PSA 115.09, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCOCC1
InChIKey: FCKWCFASCOSSIK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.86, ALogP 4.01, HBA 6, HBD 1, PSA 59.51, QED 0.7
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C
InChIKey: MXDSJQHFFDGFDK-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion mutant (unknown origin) by HTRF assay in presence of Km of ATP
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 459.91, ALogP 4.31, HBA 7, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): COc1ccc2c(CSC3=CC(=O)c4ccccc4C3=O)cc(=O)oc2c1
InChIKey: AYVNXXVADUGIMR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P30307
Assay: Inhibition of human CDC25C phosphatase
Measurement: IC50 <= 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 378.41, ALogP 4, HBA 6, HBD 0, PSA 73.58, QED 0.64
Compound (SMILES): CN(C)CCCNC(=O)c1csc2nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
InChIKey: VBYMFAOTZHNONG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of human recombinant Rsk1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.64, ALogP 4.67, HBA 8, HBD 3, PSA 116.8, QED 0.3
Compound (SMILES): Oc1ccc(Nc2ncc(-c3ccncc3-c3ccccc3Cl)s2)cc1
InChIKey: SEZBMVMOFIKXMB-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human N-terminal GST-tagged LIMK2
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 379.87, ALogP 5.97, HBA 5, HBD 2, PSA 58.04, QED 0.43
Compound (SMILES): COc1ccc(-c2cnccc2-c2cnc(NC(=O)C(C)C)s2)c(C(F)(F)F)c1
InChIKey: UIQNMIISGRIHIY-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human N-terminal GST-tagged LIMK2
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 421.44, ALogP 5.49, HBA 5, HBD 1, PSA 64.11, QED 0.59
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VACYSOBRJYAGAW-NOLDGVLCSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to GST-tagged Grb7-SH2 domain (415 to 532 amino acid residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using 20 mM Tris/1 mM NaPO4 buffer by SPR analysis
Measurement: Kd = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 1417.52
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(CC(=O)O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PCZJPLQNPZHTJQ-BVCATKTLSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to GST-tagged Grb7-SH2 domain (415 to 532 amino acid residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using 350 mM NaPO4 buffer by SPR analysis
Measurement: Kd = 77300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 1459.56
Compound (SMILES): CC(C)n1cc(C(=O)C(F)(F)F)cn1
InChIKey: JAVDJDQEDRNTQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay
Measurement: IC50 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 206.17, ALogP 2.21, HBA 3, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): CCC(C)n1cc(C(=O)C(F)(F)F)cn1
InChIKey: GIGJIIJGHXYZQW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay
Measurement: IC50 = 2.29 nM (pChEMBL 8.640000343322754)
Descriptors: MW 220.19, ALogP 2.6, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CCCC(C)n1cc(C(=O)C(F)(F)F)cn1
InChIKey: QWJQWXDSWXGISZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay
Measurement: IC50 = 2.06 nM (pChEMBL 8.6899995803833)
Descriptors: MW 234.22, ALogP 2.99, HBA 3, HBD 0, PSA 34.89, QED 0.75
Compound (SMILES): CCC(CC)n1cc(C(=O)C(F)(F)F)cn1
InChIKey: YYGHBQVPXHKCRO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 234.22, ALogP 2.99, HBA 3, HBD 0, PSA 34.89, QED 0.75
Compound (SMILES): O=C(c1cnn(C2CCCC2)c1)C(F)(F)F
InChIKey: VSAZMHWIUAZWGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay
Measurement: IC50 = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 232.21, ALogP 2.74, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CC(C)Cn1cc(C(=O)C(F)(F)F)cn1
InChIKey: OUPUWBKBRTXEIM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 220.19, ALogP 2.28, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CC(C)(C)c1cccc(C(=O)C(F)F)c1
InChIKey: ACIBUVSZJSBTER-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay
Measurement: IC50 = 9.79 nM (pChEMBL 8.010000228881836)
Descriptors: MW 212.24, ALogP 3.43, HBA 1, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): CC(C)n1cc(C(=O)C(F)F)cn1
InChIKey: FFMMFXZONQYESO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 188.18, ALogP 1.91, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CCC(C)n1cc(C(=O)C(F)F)cn1
InChIKey: KIPNKBSUTXPLGR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 202.2, ALogP 2.3, HBA 3, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): CCCC(C)n1cc(C(=O)C(F)F)cn1
InChIKey: QYQDDTYKNXOHKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 216.23, ALogP 2.69, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CCC(CC)n1cc(C(=O)C(F)F)cn1
InChIKey: OMWCMVDBFIANLH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay
Measurement: IC50 = 1.22 nM (pChEMBL 8.90999984741211)
Descriptors: MW 216.23, ALogP 2.69, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): O=C(c1cnn(C2CCCC2)c1)C(F)F
InChIKey: LCJHAMFHXGMYLX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 214.21, ALogP 2.45, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): CC(C)Cn1cc(C(=O)C(F)F)cn1
InChIKey: SJSTZEWGUCLUTP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 202.2, ALogP 1.99, HBA 3, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): CC(C)(C)c1cccc(C(=O)CF)c1
InChIKey: GQBFKBBDGKNSLK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay
Measurement: IC50 = 953 nM (pChEMBL 6.019999980926514)
Descriptors: MW 194.25, ALogP 3.14, HBA 1, HBD 0, PSA 17.07, QED 0.66
Compound (SMILES): CC(C)n1cc(C(=O)CF)cn1
InChIKey: FBYSAQUXVSAHSO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 170.19, ALogP 1.62, HBA 3, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): CCC(C)n1cc(C(=O)CF)cn1
InChIKey: MKFBTCMZCVVDQG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 184.21, ALogP 2.01, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CCCC(C)n1cc(C(=O)CF)cn1
InChIKey: GKQNVTASUWRGSK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay
Measurement: IC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 198.24, ALogP 2.4, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CCC(CC)n1cc(C(=O)CF)cn1
InChIKey: NWHBKNONEOGQEO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 198.24, ALogP 2.4, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=C(CF)c1cnn(C2CCCC2)c1
InChIKey: IUCANLAVDXMGCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 196.22, ALogP 2.15, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): CC(C)Cn1cc(C(=O)CF)cn1
InChIKey: ICORYXMUVRLABT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae wild type AChE after 60 mins by Ellman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 184.21, ALogP 1.69, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: OEQZPFWOEOOISR-AKTKKGGCSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 747.88, ALogP 7.16, HBA 10, HBD 1, PSA 139.29, QED 0.14
Compound (SMILES): COc1cc(OC)cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)C2CCCCC2)c1
InChIKey: WCJKXYDSZKCXFG-GEPWALDNSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 717.86, ALogP 7.15, HBA 9, HBD 1, PSA 130.06, QED 0.15
Compound (SMILES): COc1cccc([C@@H](C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)C2CCCCC2)c1
InChIKey: NNWBKWYGTHGRIN-ITNZDWJRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 687.83, ALogP 7.14, HBA 8, HBD 1, PSA 120.83, QED 0.17
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2ccccc2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: POAFNNRQISTGEJ-QUBOUHRKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) assessed as inhibition constant by fluorescence polarization assay
Measurement: Ki = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 657.8, ALogP 7.13, HBA 7, HBD 1, PSA 111.6, QED 0.18
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)CC2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: QVTQZAUDPHYKEF-WUFINQPMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 581.71, ALogP 5.74, HBA 7, HBD 1, PSA 111.6, QED 0.3
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZDBWLRLGUBSLPG-FDHYQTMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: NanoBRET assay (FKBP51-NLuc) (FKBP5)
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 803.01, ALogP 7.4, HBA 11, HBD 0, PSA 114.46, QED 0.12
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc([N+](=O)[O-])cc1
InChIKey: XELJYZITRZHXDU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 549.65, ALogP 5.13, HBA 7, HBD 1, PSA 140.68, QED 0.41
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc([N+](=O)[O-])c1
InChIKey: GBCKRVFSRNVEOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 549.65, ALogP 5.13, HBA 7, HBD 1, PSA 140.68, QED 0.41
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(N)cc1
InChIKey: XEQZESLQIKOUAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 519.67, ALogP 4.81, HBA 6, HBD 2, PSA 123.56, QED 0.56
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(N)c1
InChIKey: NNPCSBWURCGCBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 519.67, ALogP 4.81, HBA 6, HBD 2, PSA 123.56, QED 0.56
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: ZGQHZEDUFBEHQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 659.83, ALogP 6.03, HBA 7, HBD 2, PSA 143.71, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C3C4=C(CC(C)(C)CC4=O)N(c4ccc(S(N)(=O)=O)cc4)C4=C3C(=O)CC(C)(C)C4)cc2)cc1
InChIKey: OVBJXRKEFCLDPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 673.86, ALogP 6.33, HBA 7, HBD 2, PSA 143.71, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(C3C4=C(CC(C)(C)CC4=O)N(c4ccc(S(N)(=O)=O)cc4)C4=C3C(=O)CC(C)(C)C4)cc2)cc1
InChIKey: HZUPRCMKJDIJCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 689.86, ALogP 6.03, HBA 8, HBD 2, PSA 152.94, QED 0.3
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: JDGBESBPGDFPFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 738.73, ALogP 6.79, HBA 7, HBD 2, PSA 143.71, QED 0.28
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc(C3C4=C(CC(C)(C)CC4=O)N(c4ccc(S(N)(=O)=O)cc4)C4=C3C(=O)CC(C)(C)C4)cc2)c(C)c1
InChIKey: FJATVDRILQFLBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 701.91, ALogP 6.95, HBA 7, HBD 2, PSA 143.71, QED 0.28
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: YUYBPZKYWPNHHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 709.89, ALogP 7.18, HBA 7, HBD 2, PSA 143.71, QED 0.22
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: QNDZXOJKFBMSKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 659.83, ALogP 6.03, HBA 7, HBD 2, PSA 143.71, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C3C4=C(CC(C)(C)CC4=O)N(c4ccc(S(N)(=O)=O)cc4)C4=C3C(=O)CC(C)(C)C4)c2)cc1
InChIKey: SGPJHCHZBWEFLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 673.86, ALogP 6.33, HBA 7, HBD 2, PSA 143.71, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(C3C4=C(CC(C)(C)CC4=O)N(c4ccc(S(N)(=O)=O)cc4)C4=C3C(=O)CC(C)(C)C4)c2)cc1
InChIKey: XIELCZGHLSBOSH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 689.86, ALogP 6.03, HBA 8, HBD 2, PSA 152.94, QED 0.3
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1
InChIKey: NMRVFRYIFBTSLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 738.73, ALogP 6.79, HBA 7, HBD 2, PSA 143.71, QED 0.28
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cccc(C3C4=C(CC(C)(C)CC4=O)N(c4ccc(S(N)(=O)=O)cc4)C4=C3C(=O)CC(C)(C)C4)c2)c(C)c1
InChIKey: NFJDQICJUMRGKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 701.91, ALogP 6.95, HBA 7, HBD 2, PSA 143.71, QED 0.28
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1
InChIKey: NQZUDRUZBFMADH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 catalytic domain expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 709.89, ALogP 7.18, HBA 7, HBD 2, PSA 143.71, QED 0.22
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4ccccc4)nn3)cc2o1
InChIKey: LZILEQYIQFONPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.32, ALogP 2.95, HBA 6, HBD 0, PSA 70.15, QED 0.54
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4cccc(F)c4)nn3)cc2o1
InChIKey: FPAYGZSFDMDGQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 24.9 nM (pChEMBL 7.599999904632568)
Descriptors: MW 337.31, ALogP 3.09, HBA 6, HBD 0, PSA 70.15, QED 0.54
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4cccc(Cl)c4)nn3)cc2o1
InChIKey: MCWLIUONRNBVEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 353.76, ALogP 3.61, HBA 6, HBD 0, PSA 70.15, QED 0.52
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4cccc(Br)c4)nn3)cc2o1
InChIKey: SUNCOTOCUZJYSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 398.22, ALogP 3.72, HBA 6, HBD 0, PSA 70.15, QED 0.49
Compound (SMILES): COc1cccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: GMEVNZGJRMYVKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 349.35, ALogP 2.96, HBA 7, HBD 0, PSA 79.38, QED 0.52
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4ccc(F)cc4)nn3)cc2o1
InChIKey: GSHZAVMULBGMCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 337.31, ALogP 3.09, HBA 6, HBD 0, PSA 70.15, QED 0.54
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4ccc(C(F)(F)F)cc4)nn3)cc2o1
InChIKey: GTDVHWNQTPBKAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 387.32, ALogP 3.97, HBA 6, HBD 0, PSA 70.15, QED 0.5
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4ccc(O)cc4)nn3)cc2o1
InChIKey: ZSCKAXRHIRDYSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 335.32, ALogP 2.66, HBA 7, HBD 1, PSA 90.38, QED 0.58
Compound (SMILES): O=C(O)c1ccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: BTZBYLGUPBBXFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 363.33, ALogP 2.65, HBA 7, HBD 1, PSA 107.45, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: WIUDCHLBGORNGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 398.4, ALogP 1.6, HBA 8, HBD 1, PSA 130.31, QED 0.51
Compound (SMILES): Cc1cc(=O)oc2cc(-n3cc(COc4ccc5ccc(=O)oc5c4)nn3)ccc12
InChIKey: YHJCJMURBWECJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 401.38, ALogP 3.37, HBA 8, HBD 0, PSA 100.36, QED 0.43
Compound (SMILES): Cc1cc(=O)oc2cc(-n3cc(COc4ccccc4)nn3)ccc12
InChIKey: GSYHUWGTCOWOMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 333.35, ALogP 3.26, HBA 6, HBD 0, PSA 70.15, QED 0.54
Compound (SMILES): Cc1cc(=O)oc2cc(-n3cc(CSc4ccccc4)nn3)ccc12
InChIKey: YVLSMICQQJATAG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 349.42, ALogP 3.97, HBA 6, HBD 0, PSA 60.92, QED 0.41
Compound (SMILES): Cc1cc(=O)oc2cc(-n3cc(CNc4ccccc4)nn3)ccc12
InChIKey: SFUZCYOWOKPQLY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 332.36, ALogP 3.29, HBA 6, HBD 1, PSA 72.95, QED 0.58
Compound (SMILES): O=C(O)c1ccccc1Nc1cccc(S(F)(F)(F)(F)F)c1
InChIKey: AOSAIHVVLGCXQM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) using S-tetralol as substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 339.29, ALogP 5.79, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): O=C(O)c1cccc(Nc2cccc(S(F)(F)(F)(F)F)c2)c1
InChIKey: FFUYABNKRZIFBU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid substrate by colorimetric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 339.29, ALogP 5.79, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): O=C(O)c1cccc(Nc2ccc(S(F)(F)(F)(F)F)cc2)c1
InChIKey: RBZKHEAQINDUAJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) using S-tetralol as substrate
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 339.29, ALogP 5.79, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): O=C(O)c1ccccc1Nc1ccc(S(F)(F)(F)(F)F)cc1
InChIKey: CUMCDOPLRDLUMP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 (unknown origin) using arachidonic acid substrate by colorimetric assay
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 339.29, ALogP 5.79, HBA 2, HBD 2, PSA 49.33, QED 0.69
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: PJWRVDWTVAOOQV-JWCAMHMTSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of KLK5 (unknown origin) expressed in Pichia pastoris X33 using Ac-YRSR-pNA by spectrophotometry method
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 1452.68
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N2
InChIKey: ZXLZUCADFTVDHK-WUNQXOFZSA-N
Target: Kallikrein-14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0G3
Assay: Inhibition of KLK14 (unknown origin) expressed in Sf9 cells using Ac-YANR-pNA substrate by spectrophotometry method
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 1453.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)CSSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: MHWPNEADOGSOHV-GWFXKQNSSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase (unknown origin) using Ac-RQFRpNA substrate by spectrophotometry method
Measurement: Ki = 81.9 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1352.62
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CN)CSSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: JXQAMKZXLWPLIJ-SCTSYRJESA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase (unknown origin) using Ac-RQFRpNA substrate by spectrophotometry method
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1354.54
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: VRMZLUPLYRHORK-GIBJNIQWSA-N
Target: Kallikrein-14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0G3
Assay: Inhibition of KLK14 (unknown origin) expressed in Sf9 cells using Ac-YANR-pNA substrate by spectrophotometry method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1549.85
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3CCCN3C(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: AOMZQHHLSHFCGW-LQFZIJPOSA-N
Target: Kallikrein-14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0G3
Assay: Inhibition of KLK14 (unknown origin) expressed in Sf9 cells using Ac-YANR-pNA substrate by spectrophotometry method
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1564.86
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: KWSMBEJYQLCPRA-MFPJKNJCSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase (unknown origin) using Ac-RQFRpNA substrate by spectrophotometry method
Measurement: Ki = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 1541.82
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)O)CC(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: WLLYNBSNNIWCMO-UATUEGOXSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of matriptase (unknown origin) using Ac-RQFRpNA substrate by spectrophotometry method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1591.84
Compound (SMILES): N#Cc1ccc(-c2cncc3c2CCCC3N)cc1
InChIKey: KAIKMBLZNQPQSC-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 249.32, ALogP 2.96, HBA 3, HBD 1, PSA 62.7, QED 0.84
Compound (SMILES): CC(=O)NC1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: VTXPPXZJCHEWPW-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 291.35, ALogP 3.13, HBA 3, HBD 1, PSA 65.78, QED 0.92
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: ITXORCJLPUUDIY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.38, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): CC(C)C(=O)NC1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: MOUHKVCNIZIARN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 319.41, ALogP 3.77, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(F)c(F)c3)cncc21
InChIKey: JAZLPXLNFYULNV-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 316.35, ALogP 3.93, HBA 2, HBD 1, PSA 41.99, QED 0.93
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3cc(F)c(F)cc3F)cncc21
InChIKey: XBIIVZQGMZWYPK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 334.34, ALogP 4.07, HBA 2, HBD 1, PSA 41.99, QED 0.86
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(Cl)cc3F)cncc21
InChIKey: WLCNXFPIAIQOFK-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 332.81, ALogP 4.44, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCC(=O)NC1CCCc2c(-c3ccc(Cl)c(F)c3)cncc21
InChIKey: BTXHAHICPWSTRI-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Cellular Enzyme Assay: G-402 cells expressing CYP11 constructs were established as described above and maintained in McCoy's 5a Medium Modified, ATCC Catalog No. 30-2007 containing 10% FCS and 400 ug/ml G418 (Geneticin) at 37° C. under an atmosphere of 5% CO2/95% air. Cellular enzyme assays were performed in DMEM/F12 medium containing 2.5% charcoal treated FCS and appropriate concentration of substrate (0.3-10 uM 11-Deoxycorticosterone, 11-Deoxycortisol or Corticosterone). For assaying enzymatic activity, cells were plated onto 96 well plates and incubated for 16 h. An aliquot of the supernatant is then transferred and analyzed for the concentration of the expected product (Aldosterone for CYP11B2; Cortisol for CYP11B1). The concentrations of these steroids can be determined using HTRF assays from CisBio analyzing either Aldosterone or Cortisol.
Measurement: EC50 = 31356 nM (pChEMBL 4.5)
Descriptors: MW 332.81, ALogP 4.44, HBA 2, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): CCC(=O)N[C@@H]1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: ITXORCJLPUUDIY-GOSISDBHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 305.38, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): CCC(=O)N[C@H]1CCCc2c(-c3ccc(C#N)cc3)cncc21
InChIKey: ITXORCJLPUUDIY-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 305.38, ALogP 3.52, HBA 3, HBD 1, PSA 65.78, QED 0.94
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C)cc(C(=O)N(C)Cc3nc(C)oc3C)c2)cc1
InChIKey: VYTQZAGDUBREEP-QWOOXDRHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition Assay: Without being bound by theory, it is suggested that the compounds described herein may exert their utility by the inhibition of proteases encoded by human immunodeficiency virus. Techniques for measurement of the ability of the compounds herein described to decrease the proteolytic activity of proteases encoded by HIV are well known to those skilled in the relevant art and any one or combination of such techniques can be used to measure the inhibition of protease activity of the compound herein described. One illustrative method is described by Toth and Marshall (Toth & Marshall, Int. J. Pep. Protein Res. (1990), 36, 544-550). The disclosure of the foregoing is incorporated herein in its entirety by reference.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 690.86, ALogP 4.93, HBA 8, HBD 2, PSA 142.28, QED 0.18
Compound (SMILES): COc1cc2nc([C@@H](CNC(=O)c3c(Cl)cc(-n4cnc(C)n4)cc3Cl)c3cccc(F)c3)[nH]c2cc1Cl
InChIKey: TYWWABBJXVGGPH-KRWDZBQOSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 573.84, ALogP 6.12, HBA 6, HBD 2, PSA 97.72, QED 0.24
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4ccc(Cl)cc4[nH]3)c(Cl)c2)n1
InChIKey: FOHVKOZKLHOUOO-SFHVURJKSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using fluorescent peptide CH3SO2-D-CHG-Gly-Arg-AFC-AcoH as substrate
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 543.82, ALogP 6.11, HBA 5, HBD 2, PSA 88.49, QED 0.27
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4c(C)cc(Cl)cc4[nH]3)c(Cl)c2)n1
InChIKey: GUQYDHZACNNLCK-IBGZPJMESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 22380 nM (pChEMBL 4.650000095367432)
Descriptors: MW 557.84, ALogP 6.42, HBA 5, HBD 2, PSA 88.49, QED 0.25
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3ccc4[nH]c(C)nc4c3)c(Cl)c2)n1
InChIKey: HERLNGSHQVSJKT-FQEVSTJZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 523.4, ALogP 5.77, HBA 5, HBD 2, PSA 88.49, QED 0.3
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3cnc4[nH]c(C)cc4c3)c(Cl)c2)n1
InChIKey: XOUKLLHCTCVPNS-NRFANRHFSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Determination of Inhibitory Activity Against Factor IXa: Formation of a clot to stem bleeding at a site of blood vessel injury involves the coordinated activity of a group of plasma proteins that initiate and propagate fibrin formation and subsequently protect fibrin from premature degradation. Factor IX is a key component of the plasma system that forms a fibrin clot at a site of vascular injury. The activity of Factor IXa is measured by monitoring the cleavage of the fluorescent peptide, CH3SO2-D-CHG-Gly-Arg-AFC.AcOH (CHG is cyclohexyl-glycine and AFC is trifluoro aminomethyl coumarin). Factor IXa cleaves the amide bond between Arg and AFC, thereby releasing the AFC fluorophore. The free AFC can be detected with a fluorescence detector at an excitation wavelength of 405 nM and emission wavelength of 510 nM.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 523.4, ALogP 5.77, HBA 5, HBD 2, PSA 88.49, QED 0.3
Compound (SMILES): Cc1ncn(-c2cc(Cl)c(C(=O)NC[C@@H](c3cccc(F)c3)c3nc4c(F)ccc(C)c4c(=O)[nH]3)c(Cl)c2)n1
InChIKey: JKMOLEWKZMQMRF-SFHVURJKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 569.4, ALogP 5.27, HBA 6, HBD 2, PSA 105.56, QED 0.29