lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](c1ccc(-c2ccn(C)c(=O)n2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
InChIKey: PZTXOQMKLGALKG-HFJWLAOPSA-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 = 79.64 nM (pChEMBL 7.099999904632568)
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 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 = 1.39 nM (pChEMBL 8.859999656677246)
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 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 = 1.52 nM (pChEMBL 8.819999694824219)
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 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 = 0.49 nM (pChEMBL 9.3100004196167)
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 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 = 1.14 nM (pChEMBL 8.9399995803833)
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 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 = 1.25 nM (pChEMBL 8.899999618530273)
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 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 > 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 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 = 0.86 nM (pChEMBL 9.069999694824219)
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 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 = 1.08 nM (pChEMBL 8.970000267028809)
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: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: The inhibition assay using 11β-HSD1.
Measurement: IC50 = 11.97 nM (pChEMBL 7.920000076293945)
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: 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 = 1.8 nM (pChEMBL 8.739999771118164)
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: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: The inhibition assay using 11β-HSD1.
Measurement: IC50 = 15.24 nM (pChEMBL 7.820000171661377)
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 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 = 1.48 nM (pChEMBL 8.829999923706055)
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: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: The inhibition assay using 11β-HSD1.
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
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: 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 = 1.08 nM (pChEMBL 8.970000267028809)
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 human 11beta-HSD1 expressed in CHO cell microsomes using [3H]cortisone as substrate preincubated with substrate for 10 mins followed by enzyme addition measured after 90 mins by microbeta scintillation proximity assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
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: 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 = 1.3 nM (pChEMBL 8.890000343322754)
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: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Biological Assay Example 4: The inhibition assay using 11β-HSD1.
Measurement: IC50 = 8.94 nM (pChEMBL 8.050000190734863)
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 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 = 6.16 nM (pChEMBL 8.210000038146973)
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 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 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 456.55, ALogP 5.18, HBA 5, HBD 1, PSA 99.08, QED 0.55
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)[nH]n2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
InChIKey: KBXHOFLTZOWQQD-SSOJOUAXSA-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 = 36.96 nM (pChEMBL 7.429999828338623)
Descriptors: MW 451.5, ALogP 4.15, HBA 5, HBD 2, PSA 95.52, QED 0.56
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 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 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 451.5, ALogP 4.15, HBA 5, HBD 2, PSA 95.52, QED 0.56
Compound (SMILES): C[C@@H](c1ccc(-c2cc(=O)[nH]cn2)cc1)N1CC[C@](CCCO)(c2ccc(F)cc2)OC1=O
InChIKey: VBKJQBLLAFCHLK-SSOJOUAXSA-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 = 83.94 nM (pChEMBL 7.079999923706055)
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 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 = 1.78 nM (pChEMBL 8.75)
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 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 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 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 > 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 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 = 2700 nM (pChEMBL 5.570000171661377)
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 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 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 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 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: 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 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: 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 = 175 nM (pChEMBL 6.760000228881836)
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 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 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: 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 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 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 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 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 = 18000 nM (pChEMBL 4.75)
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: 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 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: 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 > 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: 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 0.74
Compound (SMILES): O=C(CN1CCOCC1)Nc1cccc(-c2cnc3ccccc3n2)c1
InChIKey: IVKSMVLEKBVDAI-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 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: 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 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 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 3.42, HBA 3, HBD 1, PSA 54.88, QED 0.75
Compound (SMILES): CCC(C)Sc1ccc(C#Cc2csc(C)n2)cn1
InChIKey: AXHDRTIVYTVBIZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 288.44, ALogP 4.14, HBA 4, HBD 0, PSA 25.78, QED 0.63
Compound (SMILES): Cc1nc(C#Cc2cncc(-c3ccccc3CO)c2)cs1
InChIKey: NRSCMQFCENAKKP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 306.39, ALogP 3.41, HBA 4, HBD 1, PSA 46.01, QED 0.74
Compound (SMILES): Cc1nc(C#Cc2cncc(-c3cccc(C#N)c3)c2)cs1
InChIKey: CXUBBCLDIYOWOQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 301.37, ALogP 3.79, HBA 4, HBD 0, PSA 49.57, QED 0.64
Compound (SMILES): CCCN(C)c1ccc(C#Cc2csc(C)n2)cn1
InChIKey: QOGACFLKJNIQAH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 271.39, ALogP 3.09, HBA 4, HBD 0, PSA 29.02, QED 0.8
Compound (SMILES): Cc1nc(C#Cc2ccc(N3CCC(F)CC3)nc2)cs1
InChIKey: QRZXUQDZALTFIM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 301.39, ALogP 3.18, HBA 4, HBD 0, PSA 29.02, QED 0.76
Compound (SMILES): CCOc1ccccc1-c1ccc(C#Cc2csc(C)n2)cn1
InChIKey: UZDZABMPOBFPQG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 320.42, ALogP 4.31, HBA 4, HBD 0, PSA 35.01, QED 0.67
Compound (SMILES): Cc1nc(C#Cc2cncc(Cl)c2)cs1
InChIKey: XBCYSQWDGWTRBU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 234.71, ALogP 2.9, HBA 3, HBD 0, PSA 25.78, QED 0.66
Compound (SMILES): Cc1nc(C#Cc2cncc(Oc3cccnc3)c2)cs1
InChIKey: BYSWPWACIXVTRD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 293.35, ALogP 3.43, HBA 5, HBD 0, PSA 47.9, QED 0.68
Compound (SMILES): Cc1nc(C#Cc2cnc(N3CCCC(CO)C3)nc2)cs1
InChIKey: GXPPUYCACFFBRB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 314.41, ALogP 1.85, HBA 6, HBD 1, PSA 62.14, QED 0.86
Compound (SMILES): Cc1nc(C#Cc2cnc(N3CCCCCC3)nc2)cs1
InChIKey: BQVSTXQBFYKFEJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 298.42, ALogP 3.02, HBA 5, HBD 0, PSA 41.91, QED 0.76
Compound (SMILES): CCC(C)Nc1ncc(C#Cc2csc(C)n2)cn1
InChIKey: HOYQBAKKYYPJGF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 272.38, ALogP 2.85, HBA 5, HBD 1, PSA 50.7, QED 0.87
Compound (SMILES): Cc1nc(C#Cc2cnc(O[C@@H](C)c3ccccc3)nc2)cs1
InChIKey: KMGIEOQQVMEZMT-ZDUSSCGKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 321.41, ALogP 3.78, HBA 5, HBD 0, PSA 47.9, QED 0.69
Compound (SMILES): Cc1nc(C#Cc2cnc(N3CCCCC3C)nc2)cs1
InChIKey: WDMWRVFJDRZXIU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 298.42, ALogP 3.02, HBA 5, HBD 0, PSA 41.91, QED 0.76
Compound (SMILES): Cc1nc(C#Cc2cnc(N3CCCC3)nc2)cs1
InChIKey: DHNANQOTJBIEIG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 270.36, ALogP 2.24, HBA 5, HBD 0, PSA 41.91, QED 0.75
Compound (SMILES): CCN(CC)c1ncc(C#Cc2csc(C)n2)cn1
InChIKey: BIDAJHDJDYKBSK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 272.38, ALogP 2.49, HBA 5, HBD 0, PSA 41.91, QED 0.81
Compound (SMILES): Cc1nc(C#Cc2cnc(N3CCSCC3)nc2)cs1
InChIKey: ASBAFZRJJSGDFS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 302.43, ALogP 2.19, HBA 6, HBD 0, PSA 41.91, QED 0.76
Compound (SMILES): Cc1nc(C#Cc2cnc(OC3CCN(C(=O)OC(C)(C)C)CC3)nc2)cs1
InChIKey: TZVDRMCGZOUBHY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 400.5, ALogP 3.42, HBA 7, HBD 0, PSA 77.44, QED 0.72
Compound (SMILES): Cc1nc(C#Cc2cnc(NC3CCCC3)nc2)cs1
InChIKey: RRRPPXUUABPEBR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 284.39, ALogP 3, HBA 5, HBD 1, PSA 50.7, QED 0.86
Compound (SMILES): Cc1nc(C#Cc2cnc(N3CC=CC3)nc2)cs1
InChIKey: PCOAYBVKQIERLF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 268.35, ALogP 2.02, HBA 5, HBD 0, PSA 41.91, QED 0.59
Compound (SMILES): Cc1nc(C#Cc2cnc(-c3ccccc3F)nc2)cs1
InChIKey: ICOVVDZIGFKNGN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 295.34, ALogP 3.45, HBA 4, HBD 0, PSA 38.67, QED 0.65
Compound (SMILES): Cc1nc(C#Cc2cnc(N3CCCCC3CO)nc2)cs1
InChIKey: VXKIFAUGABLDRU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding Assay: Binding assays were performed as described in Schaffhauser H, Richards J G, Cartmell J, Chaboz S, Kemp J A, Klingelschmidt A, Messer J, Stadler H, Woltering T and Mutel V (1998) In vitro binding characteristics of a new selective group II metabotropic glutamate receptor radioligand, [3H]LY354740, in rat brain. Mol Pharmacol 53:228-233) at room temperature with slight modifications.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 314.41, ALogP 1.99, HBA 6, HBD 1, PSA 62.14, QED 0.86
Compound (SMILES): Cc1ccc(-c2ccc(SC(CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)cc2)cc1C
InChIKey: GQSLKSSTHUALIB-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Scintillation Proximity Assay : The binding assays are carried out using a Scintillation Proximity Assay (Amersham).
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 475.65, ALogP 7.05, HBA 3, HBD 2, PSA 66.4, QED 0.31
Compound (SMILES): CCCC(Oc1ccc(-c2ccc(CC(C)C)cc2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: AREUABAZAWIIIU-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: Scintillation Proximity Assay : The binding assays are carried out using a Scintillation Proximity Assay (Amersham).
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 474.6, ALogP 6.07, HBA 4, HBD 2, PSA 88.52, QED 0.33
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: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition Assay: The inhibitory activity of certain compounds 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: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition Assay: The inhibitory activity of certain compounds 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: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition Assay: The inhibitory activity of certain compounds 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: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition Assay: The inhibitory activity of certain compounds 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: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition Assay: The inhibitory activity of certain compounds 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: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition Assay: The inhibitory activity of certain compounds 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: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition Assay: The inhibitory activity of certain compounds 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: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition Assay: The inhibitory activity of certain compounds 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: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition Assay: The inhibitory activity of certain compounds 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: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition Assay: The inhibitory activity of certain compounds 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: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition Assay: The inhibitory activity of certain compounds 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