lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(-c1ccncc1)n2CCO)NO
InChIKey: CLSQCMFFPCSKFA-DUXPYHPUSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 324.34, ALogP 1.61, HBA 6, HBD 3, PSA 100.27, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(-c1ccncc1)n2CCCO)NO
InChIKey: FNOKUWISQMMAIS-HWKANZROSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 338.37, ALogP 2, HBA 6, HBD 3, PSA 100.27, QED 0.36
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)nc(CCc1ccccc1)n2Cc1cccnc1)NO
InChIKey: XRSGBFPPMOCWOZ-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Enzyme Assay: The assay have been carried out in a 96 well format and the BIOMOL using a fluorescent-based HDAC activity assay.
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 398.47, ALogP 3.78, HBA 5, HBD 2, PSA 80.04, QED 0.28
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(/N=C(\N)c3cccs3)cc12
InChIKey: TZUMRJWGGAAQFU-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 312.44, ALogP 3.37, HBA 3, HBD 2, PSA 57.41, QED 0.56
Compound (SMILES): N/C(=N\c1ccc2[nH]cc(CCCN3CCOCC3)c2c1)c1cccs1
InChIKey: BBLDNOAEGRQVKQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 368.51, ALogP 3.53, HBA 4, HBD 2, PSA 66.64, QED 0.52
Compound (SMILES): CN(C)CCCc1c[nH]c2ccc(/N=C(\N)c3cccs3)cc12
InChIKey: SLZDCHGYGQWGAB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine 1D receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q8MI13
Assay: Binding Assay: 5-HT1D binding assays (agonist radioligand)were performed using bovine caudate membranes according to the methods of Heuring and Peroutka (J. Neurosci 1987, 7: 894-903). 5-HT1B (rat cerebral cortex) binding assays (agonist radioligand) were performed according to the method of Hoyer et. al. (Eur. J. Pharmacol. 1995, 118: 1-12).
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 326.47, ALogP 3.76, HBA 3, HBD 2, PSA 57.41, QED 0.54
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(C/N=C(\N)c3cccs3)cc12
InChIKey: MREAZLKXMZLQRI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 326.47, ALogP 3.24, HBA 3, HBD 2, PSA 57.41, QED 0.54
Compound (SMILES): CCN1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1
InChIKey: WDYQEZDEPNZBEW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 57300 nM (pChEMBL 4.239999771118164)
Descriptors: MW 352.51, ALogP 4.47, HBA 3, HBD 2, PSA 57.41, QED 0.54
Compound (SMILES): N/C(=N\c1ccc2[nH]cc(C3CCN(C(=O)c4ccccc4)CC3)c2c1)c1cccs1
InChIKey: LNWYIZBTQOVQNS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 50900 nM (pChEMBL 4.289999961853027)
Descriptors: MW 428.56, ALogP 5.29, HBA 3, HBD 2, PSA 74.48, QED 0.34
Compound (SMILES): N/C(=N\c1ccc2[nH]cc(-c3ccncc3)c2c1)c1cccs1
InChIKey: AXIWVYZXKGMNKH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 43400 nM (pChEMBL 4.360000133514404)
Descriptors: MW 318.4, ALogP 4.33, HBA 3, HBD 2, PSA 67.06, QED 0.44
Compound (SMILES): N=C(c1cccs1)N1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1
InChIKey: HLQULMFLYTWWOS-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 4440 nM (pChEMBL 5.349999904632568)
Descriptors: MW 433.61, ALogP 5.53, HBA 4, HBD 3, PSA 81.26, QED 0.29
Compound (SMILES): CNC1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1
InChIKey: DYNODBXGYMORGO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 352.51, ALogP 4.51, HBA 3, HBD 3, PSA 66.2, QED 0.48
Compound (SMILES): N/C(=N\c1ccc2[nH]cc(C3CCNCC3)c2c1)c1cccs1
InChIKey: MJRNIEUIJZPBRJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 9230 nM (pChEMBL 5.039999961853027)
Descriptors: MW 324.45, ALogP 3.73, HBA 3, HBD 3, PSA 66.2, QED 0.51
Compound (SMILES): CN1C2C=C(c3c[nH]c4ccc(/N=C(\N)c5cccs5)cc34)CC1CC2
InChIKey: QDCUCJYGMXHDLJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 362.5, ALogP 4.52, HBA 3, HBD 2, PSA 57.41, QED 0.53
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(/N=C(\N)c3cccs3)cc12
InChIKey: NXMUTZARWRLWNI-OAHLLOKOSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 338.48, ALogP 3.9, HBA 3, HBD 2, PSA 57.41, QED 0.56
Compound (SMILES): CN1CCC[C@H]1Cc1c[nH]c2ccc(/N=C(\N)c3cccs3)cc12
InChIKey: NXMUTZARWRLWNI-HNNXBMFYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 338.48, ALogP 3.9, HBA 3, HBD 2, PSA 57.41, QED 0.56
Compound (SMILES): CN1CCC[C@@H]1Cc1c[nH]c2ccc(/N=C(\N)c3ccco3)cc12
InChIKey: XVMPWKLKQOJGIL-OAHLLOKOSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 322.41, ALogP 3.43, HBA 3, HBD 2, PSA 70.55, QED 0.57
Compound (SMILES): CN1CCCC1Cc1c[nH]c2ccc(/N=C(\N)c3ccco3)cc12
InChIKey: XVMPWKLKQOJGIL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 322.41, ALogP 3.43, HBA 3, HBD 2, PSA 70.55, QED 0.57
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)C1
InChIKey: NWUGWNUIRGACCZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 324.45, ALogP 3.69, HBA 3, HBD 2, PSA 57.41, QED 0.57
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(/N=C(\N)c4ccco4)cc23)C1
InChIKey: HNZXYYYKZVJWFM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 33800 nM (pChEMBL 4.46999979019165)
Descriptors: MW 308.38, ALogP 3.22, HBA 3, HBD 2, PSA 70.55, QED 0.58
Compound (SMILES): CN(C)C1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1
InChIKey: WNDQUNBYWXFFGU-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 366.53, ALogP 4.85, HBA 3, HBD 2, PSA 57.41, QED 0.51
Compound (SMILES): CCNC1CCC(c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)CC1
InChIKey: WKNJJZDFDCGVSZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 366.53, ALogP 4.9, HBA 3, HBD 3, PSA 66.2, QED 0.44
Compound (SMILES): N/C(=N\c1ccc2[nH]cc(C3CN4CCC3CC4)c2c1)c1cccs1
InChIKey: BORQIBNGMHXAJX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 350.49, ALogP 4.08, HBA 3, HBD 2, PSA 57.41, QED 0.55
Compound (SMILES): N/C(=N\c1ccc2[nH]cc(C3CN4CCC3CC4)c2c1)c1ccco1
InChIKey: ZPALVTAUXXCYMC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 334.42, ALogP 3.61, HBA 3, HBD 2, PSA 70.55, QED 0.57
Compound (SMILES): CN1CC[C@@H](c2c[nH]c3ccc(/N=C(\N)c4cccs4)cc23)[C@H](F)C1
InChIKey: LFGOMVLDONMIGT-XJKSGUPXSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 356.47, ALogP 4.02, HBA 3, HBD 2, PSA 57.41, QED 0.55
Compound (SMILES): N/C(=N\c1ccc2ccn(CCc3ccccc3)c2c1)c1cccs1
InChIKey: QCGLRBKXODCKAO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.47, ALogP 4.98, HBA 3, HBD 1, PSA 43.31, QED 0.4
Compound (SMILES): CN1CCCC1CCn1c(Cc2ccccc2)cc2ccc(/N=C(\N)c3cccs3)cc21
InChIKey: WLCGLOBRFMKLOV-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Enzyme Assay: Enzyme assay using recombinant human inducible NOS (iNOS), human endothelial constitutive NOS (eNOS) or human neuronal constitutive NOS (nNOS).
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 442.63, ALogP 5.81, HBA 4, HBD 1, PSA 46.55, QED 0.29
Compound (SMILES): N[C@H]1C[C@@H](N2Cc3cnn(S(=O)(=O)C4CCCC4)c3C2)CO[C@@H]1c1cc(F)ccc1F
InChIKey: OQYMNVVXGACVAN-MFMILTCTSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of C-terminal His-tagged DPP8 (unknown origin) expressed in COS7 cells using H-Ala-Pro-pNA substrate preincubated for 15 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.53, ALogP 2.45, HBA 7, HBD 1, PSA 90.45, QED 0.77
Compound (SMILES): CNC[C@H](O)CC(CC(C)C)C(C)=O
InChIKey: DXAGOQFKSWOAON-RRKGBCIJSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding Assay: Binding inhibition assay using human GPR54.
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 201.31, ALogP 1.21, HBA 3, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): CNC[C@@H](O)CC(CC(C)C)C(C)=O
InChIKey: DXAGOQFKSWOAON-DTIOYNMSSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Binding Assay: Binding inhibition assay using human GPR54.
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 201.31, ALogP 1.21, HBA 3, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): C[C@@H](c1ccc(-c2cnc(=O)n(C)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: KQHDPZNFKMYTEU-PPHZAIPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 1: The inhibition of a microsomal preparation of 11β-HSD1 by compounds of the invention was measured essentially as previously described (K. Solly, S. S. Mundt, H. J. Zokian, G. J. Ding, A. Hermanowski-Vosatka, B. Strulovici, and W. Zheng, High-Throughput Screening of 11-Beta-Hydroxyseroid Dehydrogenase Type 1 in Scintillation Proximity Assay Format. Assay Drug Dev Technol 3 (2005) 377-384).
Measurement: IC50 = 29.01 nM (pChEMBL 7.539999961853027)
Descriptors: MW 461.56, ALogP 4.41, HBA 6, HBD 1, PSA 84.66, QED 0.59
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)n2)cc1)N1CC[C@](CC(C)(C)C#N)(c2ccccc2)OC1=O
InChIKey: BEXMVUCLJSWILD-MMTVBGGISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: The inhibition assay using 11β-HSD1.
Measurement: IC50 = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 470.57, ALogP 5.19, HBA 6, HBD 0, PSA 88.22, QED 0.49
Compound (SMILES): C[C@@H](c1ccc(-c2cc(=O)n(C)cn2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
InChIKey: FZOVZNVRFYVZRW-HFJWLAOPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: The inhibition assay using 11β-HSD1.
Measurement: IC50 = 16.36 nM (pChEMBL 7.789999961853027)
Descriptors: MW 465.53, ALogP 4.16, HBA 6, HBD 1, PSA 84.66, QED 0.57
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)n2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
InChIKey: GBRWFLMEKQVFJW-HFJWLAOPSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: The inhibition assay using 11β-HSD1.
Measurement: IC50 = 8.04 nM (pChEMBL 8.100000381469727)
Descriptors: MW 465.53, ALogP 4.16, HBA 6, HBD 1, PSA 84.66, QED 0.57
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)n2)cc1)N1CC[C@](CC(C)(C)O)(c2ccc(F)cc2)OC1=O
InChIKey: INMWFVJXYNMTDV-MYUZEXMDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: The inhibition assay using 11β-HSD1.
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 479.55, ALogP 4.55, HBA 6, HBD 1, PSA 84.66, QED 0.56
Compound (SMILES): CCn1nc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)ccc1=O
InChIKey: FLPLVVYBPARPKW-MMTVBGGISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: The inhibition assay using 11β-HSD1.
Measurement: IC50 = 4.05 nM (pChEMBL 8.390000343322754)
Descriptors: MW 475.59, ALogP 4.89, HBA 6, HBD 1, PSA 84.66, QED 0.53
Compound (SMILES): CC(C)n1nc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)ccc1=O
InChIKey: SOMLUNOFEPAFRL-LGGPFLRQSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: The inhibition assay using 11β-HSD1.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 489.62, ALogP 5.45, HBA 6, HBD 1, PSA 84.66, QED 0.48
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(CC(F)(F)F)n2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: CXOMREQXULTUTB-PPHZAIPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: The inhibition assay using 11β-HSD1.
Measurement: IC50 = 3.83 nM (pChEMBL 8.420000076293945)
Descriptors: MW 529.56, ALogP 5.43, HBA 6, HBD 1, PSA 84.66, QED 0.44
Compound (SMILES): Cc1cc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)nn(C)c1=O
InChIKey: CMRQSUMZGCSHON-MMTVBGGISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: The inhibition assay using 11β-HSD1.
Measurement: IC50 = 6.08 nM (pChEMBL 8.220000267028809)
Descriptors: MW 475.59, ALogP 4.72, HBA 6, HBD 1, PSA 84.66, QED 0.56
Compound (SMILES): Cc1cc(=O)n(C)nc1-c1ccc([C@H](C)N2CC[C@](CC(C)(C)O)(c3ccccc3)OC2=O)cc1
InChIKey: CEYMUNJCMDJNBN-MMTVBGGISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Biological Assay Example 7: Using a procedure similar to that described in Biological Test Example 6, the inhibition of cytochrome P450 2C9-isoenzyme catalysed O-demethylation of [O-methyl-14C]-Naproxen by the test compound was assayed at 37° C. with human recombinant cytochrome P450 2C9.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 475.59, ALogP 4.72, HBA 6, HBD 1, PSA 84.66, QED 0.56
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(CC3CC3)n2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: IYVALPSKVAMDMH-JRPXNJEYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: The inhibition assay using 11β-HSD1.
Measurement: IC50 = 4.97 nM (pChEMBL 8.300000190734863)
Descriptors: MW 501.63, ALogP 5.28, HBA 6, HBD 1, PSA 84.66, QED 0.45
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C3CC3)n2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: GDEYVKYYDNYXSM-WRONEBCDSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: The inhibition assay using 11β-HSD1.
Measurement: IC50 = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 487.6, ALogP 5.21, HBA 6, HBD 1, PSA 84.66, QED 0.49
Compound (SMILES): O=C1O[C@@](CCO)(c2ccccc2)CCN1c1cccc(-c2ccc(F)cc2F)c1
InChIKey: BRCSKQYCZLOWED-DEOSSOPVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Biological Assay Example 9: The inhibition of recombinant CYP2C9 by compounds of the invention was measured using a commercial kit from Invitrogen (cat #2859).
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 409.43, ALogP 5.26, HBA 3, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): O=C1OC(CCO)(c2ccccc2F)CCN1c1cccc(-c2ccc(F)cc2F)n1
InChIKey: ZZNUHDXNMHQWAV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Biological Assay Example 9: The inhibition of recombinant CYP2C9 by compounds of the invention was measured using a commercial kit from Invitrogen (cat #2859).
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 428.41, ALogP 4.79, HBA 4, HBD 1, PSA 62.66, QED 0.63
Compound (SMILES): O=C1O[C@@](CCO)(c2ccccc2)CCN1c1cccc(-c2ccc(F)cc2)n1
InChIKey: QZFTYROSXIMEHP-QHCPKHFHSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Biological Assay Example 9: The inhibition of recombinant CYP2C9 by compounds of the invention was measured using a commercial kit from Invitrogen (cat #2859).
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 392.43, ALogP 4.51, HBA 4, HBD 1, PSA 62.66, QED 0.69
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@](CC(C)(C)O)(c2ccc(F)cc2)OC1=O
InChIKey: ZTMCZWXIGPCMLA-JMQGSBJISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: The inhibition assay using 11β-HSD1.
Measurement: IC50 = 37.58 nM (pChEMBL 7.420000076293945)
Descriptors: MW 483.53, ALogP 6.73, HBA 3, HBD 1, PSA 49.77, QED 0.42
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CCC(N)=O)(c2ccccc2)OC1=O
InChIKey: IEUDNQIKLSMAIA-UZTOHYMASA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Biological Assay Example 6: The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylation of [N-methyl-14C]-Erythromycin by the test compound was assayed at 37° C with human recombinant cytochrome P450 3A4.
Measurement: IC50 = 14100 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.52, ALogP 5.56, HBA 3, HBD 1, PSA 72.63, QED 0.52
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(F)cc2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: QBTXWKOWTNTLRJ-MMTVBGGISA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Biological Assay Example 6: The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylation of [N-methyl-14C]-Erythromycin by the test compound was assayed at 37° C with human recombinant cytochrome P450 3A4.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 447.55, ALogP 6.45, HBA 3, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(C)(C)O)(c2ccc(F)cc2)OC1=O
InChIKey: PCUYRJPAAXXRSG-NYHFZMIOSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 450.35, ALogP 5.55, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): C[C@@H](c1ccc(OC(F)F)cc1)N1CC[C@](CCO)(c2ccc(F)cc2)OC1=O
InChIKey: OALZCBAIPRRJJG-QKKBWIMNSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Biological Assay Example 6: The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylation of [N-methyl-14C]-Erythromycin by the test compound was assayed at 37° C with human recombinant cytochrome P450 3A4.
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 409.4, ALogP 4.61, HBA 4, HBD 1, PSA 59, QED 0.73
Compound (SMILES): C[C@@H](c1ccc(Br)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: DNGAQKDEHIEQAQ-AOMKIAJQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Biological Assay Example 6: The assay was based on a method published by Moody et al. (Xenobiotica 1999). The inhibition of cytochrome P450 3A4-isoenzyme catalysed N-demethylation of [N-methyl-14C]-Erythromycin by the test compound was assayed at 37° C with human recombinant cytochrome P450 3A4.
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 432.36, ALogP 5.41, HBA 3, HBD 1, PSA 49.77, QED 0.69
Compound (SMILES): C[C@@H](c1ccc(-c2c[nH]c(=O)cn2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O
InChIKey: LWFOKXHIQIVPRS-QYBDOPJKSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: The inhibition assay using 11β-HSD1.
Measurement: IC50 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 447.54, ALogP 4.4, HBA 5, HBD 2, PSA 95.52, QED 0.58
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)[nH]n2)cc1)N1CC[C@](CC(C)(C)C#N)(c2ccccc2)OC1=O
InChIKey: BCBJSGKWJOZHHS-PPHZAIPVSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: The inhibition assay using 11β-HSD1.
Measurement: IC50 = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 456.55, ALogP 5.18, HBA 5, HBD 1, PSA 99.08, QED 0.55
Compound (SMILES): C[C@@H](c1ccc(-c2cc[nH]c(=O)n2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
InChIKey: JQMCCOTWTWDAIJ-SSOJOUAXSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: The inhibition assay using 11β-HSD1.
Measurement: IC50 = 23.62 nM (pChEMBL 7.630000114440918)
Descriptors: MW 451.5, ALogP 4.15, HBA 5, HBD 2, PSA 95.52, QED 0.56
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)n2)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
InChIKey: PGQZLXAQNFHWTD-AFMDSPMNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: The inhibition assay using 11β-HSD1.
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 447.54, ALogP 4.02, HBA 6, HBD 1, PSA 84.66, QED 0.59
Compound (SMILES): CN(C)CC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: AKPGAWHSDHEYDD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 306.37, ALogP 2.8, HBA 4, HBD 1, PSA 58.12, QED 0.81
Compound (SMILES): O=C(CN1CCCC1)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: RVDYQNMCCLFQNH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 332.41, ALogP 3.33, HBA 4, HBD 1, PSA 58.12, QED 0.8
Compound (SMILES): O=C(CN1CCN(c2ccc(Cl)cc2)CC1)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: FNIUNMYSUAZBAG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 457.97, ALogP 4.71, HBA 5, HBD 1, PSA 61.36, QED 0.47
Compound (SMILES): O=C(CCCCl)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: PRPDRFAGTXCLHG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 325.8, ALogP 4.25, HBA 3, HBD 1, PSA 54.88, QED 0.71
Compound (SMILES): O=C(Cn1cncn1)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: LJKBEPOTPGIQNW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 330.35, ALogP 2.53, HBA 6, HBD 1, PSA 85.59, QED 0.62
Compound (SMILES): N#CCC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: GJEIGGNJDANTGV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 288.31, ALogP 3.15, HBA 4, HBD 1, PSA 78.67, QED 0.8
Compound (SMILES): O=C(CN1CCCCC1)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: KDWMCCGEVVUUSI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 346.43, ALogP 3.72, HBA 4, HBD 1, PSA 58.12, QED 0.78
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(-c3cnc4ccccc4n3)c2)cc1
InChIKey: HNYMIBDUKIOVBK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.41, ALogP 4.95, HBA 4, HBD 2, PSA 76.14, QED 0.53
Compound (SMILES): O=S(=O)(Nc1cccc(-c2cnc3ccccc3n2)c1)c1cccs1
InChIKey: ZVEAXJMWGAWVFV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 367.46, ALogP 4.16, HBA 5, HBD 1, PSA 71.95, QED 0.59
Compound (SMILES): O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)C1CC1
InChIKey: GGSGXXLVTMCOAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 289.34, ALogP 3.65, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(CN1CCN(c2ccccc2)CC1)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: KANPWRCCZWMBEX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 423.52, ALogP 4.06, HBA 5, HBD 1, PSA 61.36, QED 0.52
Compound (SMILES): CN1CCN(CC(=O)Nc2cccc(-c3cnc4ccccc4n3)c2)CC1
InChIKey: RETALPAJDGZPSB-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.45, ALogP 2.48, HBA 5, HBD 1, PSA 61.36, QED 0.77
Compound (SMILES): O=C(Nc1cccc(-c2cnc3ccccc3n2)c1)C(Cl)Cl
InChIKey: GCWQNTFVSFUHNG-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.19, ALogP 4.04, HBA 3, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): O=C(CCCl)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: DDNQKRCESDJORY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.77, ALogP 3.86, HBA 3, HBD 1, PSA 54.88, QED 0.74
Compound (SMILES): O=C(CN1CCOCC1)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: IVKSMVLEKBVDAI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 348.41, ALogP 2.57, HBA 5, HBD 1, PSA 67.35, QED 0.78
Compound (SMILES): CC(Cl)C(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: ZPGLKTJHUUFKFT-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 311.77, ALogP 3.86, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: XGTXKHNTUGUVRE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: In Vitro Kinase Enzyme Assay: In vitro kinase enzyme assay using Jak3, Jak2, Jak1, and Tyk2.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 275.31, ALogP 3.42, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: HTUQPKQGKVEYJP-KKCWNKOXSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 663.88, ALogP 3.24, HBA 7, HBD 3, PSA 154.22, QED 0.34
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: JTHOMYNBQBGFIB-BLJWBDLOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 777.04, ALogP 3.77, HBA 8, HBD 4, PSA 183.32, QED 0.24
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: LUMMUNDAQFULAJ-NITOYNOBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 830.15, ALogP 3.63, HBA 8, HBD 4, PSA 177.33, QED 0.22
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN(CC)C1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: GHDPNYZUGAGWJK-LRBUVLLBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 816.12, ALogP 3.1, HBA 8, HBD 4, PSA 177.33, QED 0.22
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCOCC1
InChIKey: JGKKRCCODYCYEA-BLJWBDLOSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 6650 nM (pChEMBL 5.179999828338623)
Descriptors: MW 793.04, ALogP 3.01, HBA 9, HBD 4, PSA 192.55, QED 0.24
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCOCC1
InChIKey: NHNUZULGAZMHGX-NITOYNOBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 846.15, ALogP 2.86, HBA 9, HBD 4, PSA 186.56, QED 0.21
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN(CC)C1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCOCC1
InChIKey: IVXYYGOHTXDSPQ-LRBUVLLBSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 832.12, ALogP 2.33, HBA 9, HBD 4, PSA 186.56, QED 0.21
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1CCF)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCOCC1
InChIKey: HGAMFPMAHINILC-ULNABUBSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 850.11, ALogP 2.42, HBA 9, HBD 4, PSA 186.56, QED 0.2
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](N1CCCC1=O)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: IRCSMPPIHNRCHT-NPDWYKJASA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 745, ALogP 2.87, HBA 7, HBD 3, PSA 165.3, QED 0.29
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)N1CCCC1)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: TUGCYOIYHXSOKI-AHUXVUCJSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 816.12, ALogP 3.24, HBA 8, HBD 4, PSA 177.33, QED 0.22
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: NAEFTBYPSLMAJV-ULNABUBSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 816.12, ALogP 3.24, HBA 8, HBD 4, PSA 177.33, QED 0.22
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCN1C(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: VMGAVHOARRCARD-BVZDXHHWSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 802.1, ALogP 2.85, HBA 8, HBD 4, PSA 177.33, QED 0.22
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: IQGJMNCUACIRBB-LDFRYFKTSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 856.19, ALogP 4.16, HBA 8, HBD 4, PSA 177.33, QED 0.2
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)N1CCCC1)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: HPKSTJTTXUFYNM-BOMYSYMSSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 842.16, ALogP 3.77, HBA 8, HBD 4, PSA 177.33, QED 0.2
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: XONCCNBWLVICPL-BOJPUYJCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 842.16, ALogP 3.77, HBA 8, HBD 4, PSA 177.33, QED 0.2
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1CCCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: XONCCNBWLVICPL-UPQPDWJYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 842.16, ALogP 3.77, HBA 8, HBD 4, PSA 177.33, QED 0.2
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: VNMXHBWOMGLDIH-ZPWJQIKTSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 828.13, ALogP 3.38, HBA 8, HBD 4, PSA 177.33, QED 0.2
Compound (SMILES): C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H]1CCN1C(C)C)C1CCCCC1)C(C)(C)C)C(C)(C)C21CCC1)C(=O)NS(=O)(=O)N1CCCC1
InChIKey: VNMXHBWOMGLDIH-NEJAIESCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1a (isolate H) (HCV)
UniProt: P27958
Assay: Protease Assay: The inhibitory activity of certain compounds of Table A against HCV NS3-4A serine protease is determined in a homogenous assay using the full-length NS3-4A protein (genotype 1a, strain HCV-1) and a commercially available internally-quenched fluorogenic peptide substrate as described by Taliani, M., et al. 1996 Anal. Biochem. 240:60-67, which is incorporated by reference in its entirety.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 828.13, ALogP 3.38, HBA 8, HBD 4, PSA 177.33, QED 0.2