lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: QGQJNXQVPVENJB-LPHOPBHVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of wild type PI3K-beta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 100 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 529.6, ALogP 2.01, HBA 10, HBD 1, PSA 118.53, QED 0.49
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: MHGMEBPPOVMOGK-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K-beta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 579.61, ALogP 1.91, HBA 11, HBD 2, PSA 138.76, QED 0.33
Compound (SMILES): O=C([C@@H]1CCCN1)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: RHXSBAVYCAXUKN-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K-beta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 513.55, ALogP 1.39, HBA 10, HBD 1, PSA 104.54, QED 0.54
Compound (SMILES): NCCCC[C@H](N)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: ATJCRSZHSTUDOS-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K-beta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 544.61, ALogP 1.09, HBA 11, HBD 2, PSA 144.55, QED 0.38
Compound (SMILES): NCCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: QRMZTRMRHZQBPA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K-beta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 487.52, ALogP 0.98, HBA 10, HBD 1, PSA 118.53, QED 0.54
Compound (SMILES): CN[C@@H](C)C(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: BCGKFGZVBFCDPM-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K-beta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 501.54, ALogP 1.24, HBA 10, HBD 1, PSA 104.54, QED 0.53
Compound (SMILES): CN(C)CC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: IJFZMPCDFUOOOD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3K-beta (unknown origin) assessed as decrease in ATP consumption using phosphatidylinositol bisphosphate and 10 uM ATP as substrate measured after 60 mins by luminescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 501.54, ALogP 1.19, HBA 10, HBD 0, PSA 95.75, QED 0.49
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)C(F)C2)CC1
InChIKey: UVNVDXZOLDWJKU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Antagonist activity at rat muscarinic M1 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 422.55, ALogP 3.89, HBA 4, HBD 1, PSA 44.27, QED 0.69
Compound (SMILES): Cc1ccccc1CN1CCC(N2CC3CC(n4c(=O)[nH]c5ccccc54)CC3C2)CC1
InChIKey: QRRQQYRPTIHQKL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Antagonist activity at rat muscarinic M4 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.6, ALogP 4.19, HBA 4, HBD 1, PSA 44.27, QED 0.68
Compound (SMILES): CCOC(=O)N1CCC(N2CCC[C@@H](NC(=O)c3ccc(C(F)(F)F)nc3)C2)CC1
InChIKey: GRLHAVISXZHNTO-OAHLLOKOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Antagonist activity at rat muscarinic M4 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.46, ALogP 2.92, HBA 5, HBD 1, PSA 74.77, QED 0.8
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@H](N)CC(=O)O)cc1
InChIKey: YXZLBQTXTXILMV-INIZCTEOSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 336.43, ALogP 3.17, HBA 4, HBD 3, PSA 101.65, QED 0.51
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@H](N)CC(=O)O)cc1C(F)(F)F
InChIKey: XGMZCYSFQVYLAH-HNNXBMFYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 404.43, ALogP 4.19, HBA 4, HBD 3, PSA 101.65, QED 0.45
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)[C@@](C)(N)CC(=O)O)cc1C(F)(F)F
InChIKey: KSSHDSRUZZMQAH-IBGZPJMESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 418.46, ALogP 4.58, HBA 4, HBD 3, PSA 101.65, QED 0.43
Compound (SMILES): C[C@](N)(CC(=O)O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1
InChIKey: FDNAXNKZGRCNLU-SANMLTNESA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 495.5, ALogP 5.99, HBA 4, HBD 3, PSA 101.23, QED 0.28
Compound (SMILES): N[C@@H](CC(=O)O)c1nc(-c2ccc(OCc3ccc(-c4ccccc4)cc3)c(C(F)(F)F)c2)c[nH]1
InChIKey: IYBAVFGDFPBGFB-NRFANRHFSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Displacement of [33P]S1P from human S1P1 receptor expressed in HEK293T cells after 1 hr by liquid scintillation counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 481.47, ALogP 5.82, HBA 4, HBD 3, PSA 101.23, QED 0.29
Compound (SMILES): O=C(N[C@H]1CCC[C@@H]1OCc1ccccc1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: ADUCABZHOQVMAT-UNMCSNQZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35355
Assay: Inhibition of COX2 in rat synovial fibroblast assessed as inhibition of IL-1-mediated PGE2 production
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.97, ALogP 4.95, HBA 5, HBD 1, PSA 67.6, QED 0.57
Compound (SMILES): O=C(N[C@H]1CC[C@H](CO)CC1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: DCIAJQYVIKONRS-SAZUREKKSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 by ELISA
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 391.9, ALogP 3.36, HBA 5, HBD 2, PSA 78.6, QED 0.83
Compound (SMILES): O=C(N[C@H]1CC[C@@H](CO)CC1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1
InChIKey: DCIAJQYVIKONRS-AKAXFMLLSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES1 mediated PGE2 production in LPS-stimulated human whole blood by ELISA
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 391.9, ALogP 3.36, HBA 5, HBD 2, PSA 78.6, QED 0.83
Compound (SMILES): O=C(CNc1ncnc2ccc(C(F)(F)F)cc12)NC1CN([C@H]2CC[C@@](O)(c3nccs3)CC2)C1
InChIKey: FCRCLSDNFGBESZ-CIEDQVTBSA-N
Target: C-C chemokine receptor-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00421
Assay: Receptor Binding Assay: Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-1640 (RPMI: Roswell Park Memorial Institute Medium-cell culture growth media) supplemented with 10% fetal bovine serum in a humidified 5% CO2 atmosphere at 37° C. The cell density was maintained between 0.5×106 cells/mL.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 506.55, ALogP 3.15, HBA 8, HBD 3, PSA 103.27, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)sc1nc(-c3cc4ccccc4oc3=O)cn12
InChIKey: BIBMGOMAPOAXCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 397.44, ALogP 2.97, HBA 7, HBD 1, PSA 107.67, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)sc1nc(-c3cc4cc(Cl)ccc4oc3=O)cn12
InChIKey: XMZKFAPDXBPXLI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 431.88, ALogP 3.62, HBA 7, HBD 1, PSA 107.67, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)sc1nc(-c3cc4cc(Br)ccc4oc3=O)cn12
InChIKey: AWNHWELMVPGCNN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 using saturated CO2 as substrate incubated for 10 mins prior to testing by stopped-flow CO2 hydrase assay
Measurement: Ki = 3.48 nM (pChEMBL 8.460000038146973)
Descriptors: MW 476.33, ALogP 3.73, HBA 7, HBD 1, PSA 107.67, QED 0.39
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)c4ccccc4)c3)cc1CC2
InChIKey: JWZSSEWMVYKYKW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of NanoBRET kinase tracer K4 binding to full-length human C-terminal NanoLuc-tagged p38alpha MAPK expressed in HEK293T cells incubated for 2 hrs by NanoBRET NanoGlo substrate based NanoBRET assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 592.67, ALogP 5.21, HBA 6, HBD 3, PSA 99.77, QED 0.26
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)c(C)sc21
InChIKey: AFIXFFULGZXNJF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 4.26 nM (pChEMBL 8.369999885559082)
Descriptors: MW 426.63, ALogP 5.57, HBA 4, HBD 1, PSA 51.1, QED 0.61
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2ncnc12
InChIKey: RGXIGVIQTHRPTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 383.5, ALogP 2.78, HBA 6, HBD 1, PSA 81.29, QED 0.78
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)n2nc(-c3ccccc3)nc12
InChIKey: XWPJLGDKHKMXNQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 459.59, ALogP 4.45, HBA 6, HBD 1, PSA 81.29, QED 0.53
Compound (SMILES): CCCCCn1cc(C(=O)Nc2ccccc2)c(=O)c2c(C)nn(C)c21
InChIKey: VRJHLQCRQKFOQK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 352.44, ALogP 3.49, HBA 5, HBD 1, PSA 68.92, QED 0.69
Compound (SMILES): CCCCCn1cc(C(=O)Nc2ccc(OC)cc2)c(=O)c2c(C)nn(C)c21
InChIKey: AIAGUSOMSQCWDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 3.49, HBA 6, HBD 1, PSA 78.15, QED 0.63
Compound (SMILES): CCCCCn1cc(C(=O)Nc2ccc(F)cc2)c(=O)c2c(C)nn(C)c21
InChIKey: LQIDSALQLDMRCB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 370.43, ALogP 3.63, HBA 5, HBD 1, PSA 68.92, QED 0.67
Compound (SMILES): CCCCCn1cc(C(=O)NCc2ccccc2)c(=O)c2c(C)nn(C)c21
InChIKey: XKFBHGPWMSXLFC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.47, ALogP 3.16, HBA 5, HBD 1, PSA 68.92, QED 0.65
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(CC)nn(C)c21
InChIKey: SFIYKAOEKVQMFE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 516 nM (pChEMBL 6.289999961853027)
Descriptors: MW 372.51, ALogP 3.55, HBA 5, HBD 1, PSA 68.92, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(CC)nn(C)c21
InChIKey: JGBRLAUJLHTDKZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 424.59, ALogP 4.19, HBA 5, HBD 1, PSA 68.92, QED 0.68
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C(C)(C)C)nn(C)c21
InChIKey: LHMQBWFULYGLMM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 400.57, ALogP 4.29, HBA 5, HBD 1, PSA 68.92, QED 0.74
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C(C)(C)C)nn(C)c21
InChIKey: HVARCGCHTAQUHJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 452.64, ALogP 4.92, HBA 5, HBD 1, PSA 68.92, QED 0.63
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2cnn(C)c21
InChIKey: JLRWXZDRAZQWDA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 344.46, ALogP 2.99, HBA 5, HBD 1, PSA 68.92, QED 0.82
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2cnn(C)c21
InChIKey: MNNZEZWGQJQHEV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 358.49, ALogP 3.38, HBA 5, HBD 1, PSA 68.92, QED 0.64
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cnn(C)c21
InChIKey: PUUYIGONXWIUKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 396.54, ALogP 3.62, HBA 5, HBD 1, PSA 68.92, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(-c3ccccc3)nn(C)c21
InChIKey: WVICZDPAZBDYEW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 420.56, ALogP 4.65, HBA 5, HBD 1, PSA 68.92, QED 0.57
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(-c3ccccc3)nn(C)c21
InChIKey: YSCQWHZQNIOJFL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 434.58, ALogP 5.04, HBA 5, HBD 1, PSA 68.92, QED 0.42
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(-c3ccc(Cl)cc3)nn(C)c21
InChIKey: BWAUZVRXILHVNY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455, ALogP 5.31, HBA 5, HBD 1, PSA 68.92, QED 0.49
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(-c3ccc(Cl)cc3)nn(C)c21
InChIKey: ARVFXAYGEHUEPX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 469.03, ALogP 5.7, HBA 5, HBD 1, PSA 68.92, QED 0.36
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)noc21
InChIKey: BMNUQAZPOQDTNO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 345.44, ALogP 3.55, HBA 5, HBD 1, PSA 77.13, QED 0.81
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(C)noc21
InChIKey: KSNNTOPCPZZHSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 359.47, ALogP 3.94, HBA 5, HBD 1, PSA 77.13, QED 0.63
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)noc21
InChIKey: BBFSXGGHVLOEMF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 397.52, ALogP 4.19, HBA 5, HBD 1, PSA 77.13, QED 0.74
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)csc21
InChIKey: FZAWWBUFWDNIHB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 14.8 nM (pChEMBL 7.829999923706055)
Descriptors: MW 360.52, ALogP 4.62, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(C)csc21
InChIKey: OZBJFLMZWUDPCT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 8.23 nM (pChEMBL 8.09000015258789)
Descriptors: MW 374.55, ALogP 5.01, HBA 4, HBD 1, PSA 51.1, QED 0.57
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)csc21
InChIKey: HRLKLBHUUARAHR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 412.6, ALogP 5.26, HBA 4, HBD 1, PSA 51.1, QED 0.66
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: QWWIQCNBCCSETJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 358.49, ALogP 3.3, HBA 5, HBD 1, PSA 68.92, QED 0.81
Compound (SMILES): CCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: CCRVBVOPXQWFCB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 344.46, ALogP 2.91, HBA 5, HBD 1, PSA 68.92, QED 0.91
Compound (SMILES): CCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: ODPUKHOCHODROO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 330.43, ALogP 2.52, HBA 5, HBD 1, PSA 68.92, QED 0.94
Compound (SMILES): C=CCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: XDQKZKVOUNRTNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 328.42, ALogP 2.29, HBA 5, HBD 1, PSA 68.92, QED 0.88
Compound (SMILES): CCOCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: CFPCMFLPKKZGMJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 2.14, HBA 6, HBD 1, PSA 78.15, QED 0.8
Compound (SMILES): Cc1nn(C)c2c1c(=O)c(C(=O)NC1CCCCC1)cn2CCCCC#N
InChIKey: PERSDNDAZVUCRW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 369.47, ALogP 2.8, HBA 6, HBD 1, PSA 92.71, QED 0.79
Compound (SMILES): CCCCCCn1cc(C(=O)NC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: XRDHVWZYNOSNQZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 372.51, ALogP 3.69, HBA 5, HBD 1, PSA 68.92, QED 0.75
Compound (SMILES): Cc1nn(C)c2c1c(=O)c(C(=O)NC1CCCCC1)cn2Cc1ccccc1
InChIKey: JYEFPJKEFHNPMZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 378.48, ALogP 3.15, HBA 5, HBD 1, PSA 68.92, QED 0.76
Compound (SMILES): Cc1ccc(Cn2cc(C(=O)NC3CCCCC3)c(=O)c3c(C)nn(C)c32)cc1
InChIKey: RNLCRGRXTZFYLG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 3.46, HBA 5, HBD 1, PSA 68.92, QED 0.74
Compound (SMILES): Cc1nn(C)c2c1c(=O)c(C(=O)NC1CCCCC1)cn2CCN1CCOCC1
InChIKey: RGOYFUXOVMJGSI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat brain CB1 receptor by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 1.44, HBA 7, HBD 1, PSA 81.39, QED 0.82
Compound (SMILES): CCCCCn1cc(C(=O)NCC2CCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: VLCRLODYWJIILG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 372.51, ALogP 3.54, HBA 5, HBD 1, PSA 68.92, QED 0.76
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H]2CC[C@H](C)CC2)c(=O)c2c(C)nn(C)c21
InChIKey: SGCIQRTVVCWDMN-KOMQPUFPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 372.51, ALogP 3.54, HBA 5, HBD 1, PSA 68.92, QED 0.79
Compound (SMILES): CCCCCn1cc(C(=O)N[C@H]2CC[C@@H](C)CC2)c(=O)c2c(C)nn(C)c21
InChIKey: SGCIQRTVVCWDMN-FZNQNYSPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 372.51, ALogP 3.54, HBA 5, HBD 1, PSA 68.92, QED 0.79
Compound (SMILES): CCCCCn1cc(C(=O)NC2CCCCCC2)c(=O)c2c(C)nn(C)c21
InChIKey: KEWRWAAUFINIRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 372.51, ALogP 3.69, HBA 5, HBD 1, PSA 68.92, QED 0.62
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2c(C)nn(C)c21
InChIKey: OBTIUCWWJXZKHI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 410.56, ALogP 3.93, HBA 5, HBD 1, PSA 68.92, QED 0.73
Compound (SMILES): CCCCCn1cc(C(=O)NC23CC4CC(C)(CC(C)(C4)C2)C3)c(=O)c2c(C)nn(C)c21
InChIKey: JGJAHDJMUVNSEP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 438.62, ALogP 4.71, HBA 5, HBD 1, PSA 68.92, QED 0.66
Compound (SMILES): CCCCCn1cc(C(=O)NC(C)CCC(C)C)c(=O)c2c(C)nn(C)c21
InChIKey: XXPWCWGFJLGBFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QZN9
Assay: Displacement of [3H]CP-55,940 from Sprague-Dawley rat spleen CB2 receptor by scintillation counting analysis
Measurement: Ki = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 374.53, ALogP 3.79, HBA 5, HBD 1, PSA 68.92, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Cn3ccnn3)c3ccccc23)c(C(=O)NCC2CCOCC2)n1
InChIKey: YVITVABZYDPMHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 500.56, ALogP 3.29, HBA 8, HBD 2, PSA 120.26, QED 0.38
Compound (SMILES): O=C(NCC1CCOCC1)c1ncccc1NC(=O)c1ccc(Cn2ccnn2)c2ccccc12
InChIKey: SBMZVMAQHHRTLR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 470.53, ALogP 3.28, HBA 7, HBD 2, PSA 111.03, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C[S+](C)[O-])c3ccccc23)c(C(=O)NCC2CCOCC2)n1
InChIKey: RTEBTDAJVQZWBC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 495.6, ALogP 3.53, HBA 6, HBD 2, PSA 112.61, QED 0.46
Compound (SMILES): C[S+]([O-])Cc1ccc(C(=O)Nc2cccnc2C(=O)NCC2CCOCC2)c2ccccc12
InChIKey: ZOHCTKDFWBPLPP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 465.58, ALogP 3.52, HBA 5, HBD 2, PSA 103.38, QED 0.52
Compound (SMILES): C[S+]([O-])Cc1ccc(C(=O)Nc2nccnc2C(=O)NCC2CCC2)c2ccccc12
InChIKey: RSYSXDBUOKOFIE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in HEK293S cell membranes after 1 hr by GTPgamma[35S] binding assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 436.54, ALogP 3.29, HBA 5, HBD 2, PSA 107.04, QED 0.55
Compound (SMILES): C[S+]([O-])Cc1ccc(C(=O)Nc2ccc(OCCOCCO)nc2C(=O)NCC2CCC2)c2ccccc12
InChIKey: UBFBCNIBTXDRJO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55,940 from human CB2 receptor expressed in Sf9 cell membranes by scintillation counting analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 539.65, ALogP 3.28, HBA 7, HBD 3, PSA 132.84, QED 0.22
Compound (SMILES): O=C(Nc1cc(Nc2ccc3c(c2)CCc2ccc(OC[C@@H](O)CO)cc2C3=O)ccc1F)c1ccccc1
InChIKey: ZPBRNNLSMHDHFY-DEOSSOPVSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAP kinase (unknown origin) in presence of 100 uM ATP
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 526.56, ALogP 4.88, HBA 6, HBD 4, PSA 107.89, QED 0.26
Compound (SMILES): NS(=O)(=O)c1cccc2cc(SCCOc3ccccc3)[nH]c12
InChIKey: ANFHSVOTUGCGOQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of BF3 site of androgen receptor in human LNCAP cells expressing ARR2PB after 3 days by eGFP transcriptional assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 348.45, ALogP 2.99, HBA 4, HBD 2, PSA 85.18, QED 0.53
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc2[nH]ncc2c1
InChIKey: MEIGAGGFRISEMW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 Q252H mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 531.58, ALogP 5.29, HBA 4, HBD 2, PSA 64.26, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2c(cnn2C)c1
InChIKey: UPKSXVLHHYRHGK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 Q252H mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 546.6, ALogP 4.7, HBA 6, HBD 1, PSA 66.29, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ncnn2c1
InChIKey: VVUAISPVTHIENZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 Q252H mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 533.56, ALogP 3.85, HBA 7, HBD 1, PSA 78.66, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1
InChIKey: TZKBVRDEOITLRB-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human recombinant CYP2C19 after 30 mins
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 532.57, ALogP 4.68, HBA 5, HBD 2, PSA 77.15, QED 0.37
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cccc(C#Cc4cnc5[nH]ncc5c4)c3)cc2C(F)(F)F)CC1
InChIKey: PZVUMQCERICNEV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 Q252H mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 518.54, ALogP 4.38, HBA 5, HBD 2, PSA 77.15, QED 0.39
Compound (SMILES): CCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]ncc2c1
InChIKey: MLJBVAHRZATRDE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 Q252H mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 546.6, ALogP 4.94, HBA 5, HBD 2, PSA 77.15, QED 0.35
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(C4CC4)c(C#Cc4cnc5[nH]ncc5c4)c3)cc2C(F)(F)F)CC1
InChIKey: IVHGBCHHMXTINX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 Q252H mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 558.61, ALogP 5.25, HBA 5, HBD 2, PSA 77.15, QED 0.33
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3ccc(Cl)c(C#Cc4cnc5[nH]ncc5c4)c3)cc2C(F)(F)F)CC1
InChIKey: QZIPFXBDHNETBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 Q252H mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 552.99, ALogP 5.03, HBA 5, HBD 2, PSA 77.15, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]nc(C)c2c1
InChIKey: DPKVKUFCPDBWMD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 Q252H mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 546.6, ALogP 4.99, HBA 5, HBD 2, PSA 77.15, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]nc(C3CC3)c2c1
InChIKey: UMYCRRLKKNLFAJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 Q252H mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 572.64, ALogP 5.56, HBA 5, HBD 2, PSA 77.15, QED 0.31
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2[nH]nc(-c3ccccc3)c2c1
InChIKey: ZCVSFAMUZKLEDA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 Q252H mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 3.47 nM (pChEMBL 8.460000038146973)
Descriptors: MW 608.67, ALogP 6.35, HBA 5, HBD 2, PSA 77.15, QED 0.23
Compound (SMILES): COc1n[nH]c2ncc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cc12
InChIKey: PJUBIESWUWVCHJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant ABL1 Q252H mutant expressed in insect cells after 30 mins by FRET assay
Measurement: IC50 = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 562.6, ALogP 4.69, HBA 6, HBD 2, PSA 86.38, QED 0.34
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2ccc(O)c(O)c2)SC1=S
InChIKey: MNPZQUQRMCXSTL-WTKPLQERSA-N
Target: Malate dehydrogenase (SINGLE PROTEIN), Thermus thermophilus
UniProt: P10584
Assay: Inhibition of Thermus flavus MDH pre-incubated for 4 mins before reaction initiation in presence of OAA and NAPH in absence of 0.01% Triton X100 by UV-Vis spectrophotometry
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 311.34, ALogP 1.38, HBA 6, HBD 3, PSA 98.07, QED 0.44
Compound (SMILES): COc1cc(OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COc2cc(F)cc(-c3ccc(C(=O)O)cn3)c2)c(Cl)cc1NC(=O)CSc1ccc(C(=O)O)cn1
InChIKey: HTDBANWISVPXTR-KWINWIPXSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDH-A (unknown origin) in absence of 0.1% Triton
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 748.14, ALogP 2.97, HBA 13, HBD 7, PSA 238.09, QED 0.08
Compound (SMILES): O=C(O)c1cc2c(CCc3cccc(C(F)(F)F)c3)c(-c3ccccc3)oc2cc1O
InChIKey: IEBNAETVMASINC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 426.39, ALogP 6.31, HBA 3, HBD 2, PSA 70.67, QED 0.39
Compound (SMILES): O=C(O)c1cc2c(CCc3ccc(OC(F)(F)F)cc3)c(-c3ccccc3)oc2cc1O
InChIKey: MNEMOJGJWIZPMH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 442.39, ALogP 6.19, HBA 4, HBD 2, PSA 79.9, QED 0.37
Compound (SMILES): O=C(O)c1cc2c(CCc3ccc(Oc4ccccc4)cc3)c(-c3ccccc3)oc2cc1O
InChIKey: NPVWJWIWAAMACP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 450.49, ALogP 7.08, HBA 4, HBD 2, PSA 79.9, QED 0.28
Compound (SMILES): O=C(O)c1cc2c(/C=C\c3ccc(OC(F)(F)F)cc3)c(-c3ccccc3)oc2cc1O
InChIKey: FCEHHFXUHSFLBJ-FLIBITNWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 440.37, ALogP 6.57, HBA 4, HBD 2, PSA 79.9, QED 0.37
Compound (SMILES): O=C(O)c1cc2c(CCc3cccc(F)c3)c(-c3ccccc3)oc2cc1O
InChIKey: YNJPEZCBLHRGMZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29350
Assay: Inhibition of SHP1 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 376.38, ALogP 5.43, HBA 3, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(O)C#Cc1c(-c2ccccc2)oc2cc(O)c(C(=O)O)cc12
InChIKey: GZSSFAYNTILHTH-MTOANQJASA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 564.68, ALogP 7.12, HBA 5, HBD 3, PSA 107.97, QED 0.29
Compound (SMILES): O=C(O)c1cc2c(C#CCO)c(-c3ccccc3)oc2cc1O
InChIKey: RSHMBMATQNHXMT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.29, ALogP 2.85, HBA 4, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): C#Cc1c(-c2ccccc2)oc2cc(O)c(C(=O)O)cc12
InChIKey: BGKWXWITXXDDOF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 278.26, ALogP 3.48, HBA 3, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=C(O)c1cc2c(C#Cc3cccc(C(F)(F)F)c3)c(-c3ccccc3)oc2cc1O
InChIKey: BEVZTTHCKAIJNU-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNH5
Assay: Inhibition of CDC14A (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 422.36, ALogP 5.92, HBA 3, HBD 2, PSA 70.67, QED 0.39
Compound (SMILES): O=C(O)c1cc2c(C#Cc3ccccc3)c(-c3ccccc3)oc2cc1O
InChIKey: IFYDYBOAXSAUAD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 354.36, ALogP 4.9, HBA 3, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): O=C(O)c1cc2c(C#Cc3cccc(F)c3)c(-c3ccccc3)oc2cc1O
InChIKey: JOUNAPPVGWHUHN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 372.35, ALogP 5.04, HBA 3, HBD 2, PSA 70.67, QED 0.48
Compound (SMILES): O=C(O)c1cc2c(C#Cc3cccc(Cl)c3)c(-c3ccccc3)oc2cc1O
InChIKey: HGVQYZBTBWAEFA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 388.81, ALogP 5.56, HBA 3, HBD 2, PSA 70.67, QED 0.44
Compound (SMILES): O=C(O)c1cc2c(C#Cc3cc(F)cc(F)c3)c(-c3ccccc3)oc2cc1O
InChIKey: QRYRNLXHTNVLET-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNH5
Assay: Inhibition of CDC14A (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 390.34, ALogP 5.18, HBA 3, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): O=C(O)c1cc2c(C#Cc3ccc(OC(F)(F)F)cc3)c(-c3ccccc3)oc2cc1O
InChIKey: CMOKPKRDZUEWNH-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase CDC14A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNH5
Assay: Inhibition of CDC14A (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 438.36, ALogP 5.8, HBA 4, HBD 2, PSA 79.9, QED 0.4
Compound (SMILES): O=C(O)c1cc2c(C#Cc3ccc(Oc4ccccc4)cc3)c(-c3ccccc3)oc2cc1O
InChIKey: WVNQJOXFTBTXOE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 446.46, ALogP 6.7, HBA 4, HBD 2, PSA 79.9, QED 0.3
Compound (SMILES): O=C(O)c1cc2c(/C=C\c3cc(F)cc(F)c3)c(-c3ccccc3)oc2cc1O
InChIKey: ZWEPXWAPQHFGJL-SREVYHEPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 392.36, ALogP 5.95, HBA 3, HBD 2, PSA 70.67, QED 0.45
Compound (SMILES): COc1cccc(C#Cc2c(-c3ccccc3)oc3cc(O)c(C(=O)O)cc23)c1
InChIKey: LMUDZCADMSVBHA-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 384.39, ALogP 4.91, HBA 4, HBD 2, PSA 79.9, QED 0.49
Compound (SMILES): O=C(O)c1cc2c(C#Cc3ccc(F)cc3F)c(-c3ccccc3)oc2cc1O
InChIKey: XLDWFNORYRAUDE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) expressed in Escherichia coli using pNPP substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 390.34, ALogP 5.18, HBA 3, HBD 2, PSA 70.67, QED 0.46
Compound (SMILES): CC(C)=CC(=O)CCC(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: DLNUPKDFXMWRFP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4Kbeta (unknown origin) by ADP-GLO assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 573.72, ALogP 4.03, HBA 9, HBD 1, PSA 107.55, QED 0.32
Compound (SMILES): COc1cc2c(cc1Oc1ccccc1)C[C@H](N)C(=O)N2O
InChIKey: HAJSIZYRDXXXND-LBPRGKRZSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human KAT2 using L-kynurenine as substrate measured after 15-20 hrs by SpectraMax plate reader analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 300.31, ALogP 2.09, HBA 5, HBD 2, PSA 85.02, QED 0.85
Compound (SMILES): N[C@H]1Cc2cc(Oc3ccccc3)ccc2N(O)C1=O
InChIKey: COBQSWIQOSRUIK-ZDUSSCGKSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human KAT2 using L-kynurenine as substrate measured after 15-20 hrs by SpectraMax plate reader analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 270.29, ALogP 2.08, HBA 4, HBD 2, PSA 75.79, QED 0.82