lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4cncc(OC)c4)CC3)C2)C1
InChIKey: RPYZUTVAIAMGGY-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Modulatory activity at M5 receptor (unknown origin) expressed in CHO-K1 cells assessed as intracellular calcium flux incubated for 30 mins by Fluo-8 dye based FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.56, ALogP 3.42, HBA 7, HBD 0, PSA 71.03, QED 0.66
Compound (SMILES): CC(C)c1cccc(OCc2cccc3ccccc23)c(=O)c1
InChIKey: QVUCFEFCUSZQBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 304.39, ALogP 4.9, HBA 2, HBD 0, PSA 26.3, QED 0.68
Compound (SMILES): O=C(/C=C/c1cccc(S(=O)(=O)N[C@@H]2C[C@H]2c2ccccc2)c1)NO
InChIKey: JQJNIXATVHQVER-YXWZHEERSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) demethylase-mediated FAD-dependent H2O2 production by fluorescence coupling enzyme assay
Measurement: IC50 = 571 nM (pChEMBL 6.239999771118164)
Descriptors: MW 358.42, ALogP 2.04, HBA 4, HBD 3, PSA 95.5, QED 0.42
Compound (SMILES): CCc1cnc(N2CCC(COc3ccc(C4=CC[C@H](C(=O)N5CCC[C@@H]5CO)CC4)cc3)CC2)nc1
InChIKey: VVOHWUFMNGRYMK-RRPNLBNLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate incubated for 20 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.68, ALogP 4.5, HBA 6, HBD 1, PSA 78.79, QED 0.57
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(F)(F)F)ccc21
InChIKey: QORHMXRPXOGKGZ-DBHFXHLNSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A in wild type human HCT-116 cells assessed as inhibition of PRMT5-mediated symmetric demethyl-arginine (SDMA) level
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 345.32, ALogP 2.84, HBA 3, HBD 1, PSA 54.35, QED 0.8
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4ccc(=O)n(C)c4)CC3)C2)C1
InChIKey: QGNKTRVGKDRABY-HXUWFJFHSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Modulatory activity at M5 receptor (unknown origin) expressed in CHO-K1 cells assessed as intracellular calcium flux incubated for 30 mins by Fluo-8 dye based FLIPR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 469.56, ALogP 2.72, HBA 7, HBD 0, PSA 70.91, QED 0.69
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)NO)cc3)ccnc2c1
InChIKey: CBBAJCXGDTVFAS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 324.34, ALogP 3.08, HBA 5, HBD 2, PSA 80.68, QED 0.56
Compound (SMILES): O=c1cccccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: YQDITWJHEDBVFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 257.25, ALogP 2.53, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(Cl)cc1
InChIKey: ZTSWJYLSSMNWHB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: Inhibition of mouse TRPC6 expressed in HEK293 cells assessed as reduction in OAG stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.91, ALogP 3.35, HBA 7, HBD 1, PSA 82.05, QED 0.58
Compound (SMILES): CC(C)Oc1ccn2c(-c3ccnc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: FRKBJIBHJMIOHI-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of NanoLuc-fused IRAK4 (unknown origin) transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 to 3 mins in presence of K5 tracer by NanoBRET assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 370.43, ALogP 2.69, HBA 7, HBD 2, PSA 76.37, QED 0.72
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)=O)CC3)nc(N3CCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: FVQAXYJPSNPMAT-UHFFFAOYSA-N
Target: PHD finger protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43189
Assay: Antagonist activity at PHF1 chromodomain (unknown origin) using UNC6957 as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 538.74, ALogP 4.33, HBA 8, HBD 0, PSA 74.27, QED 0.44
Compound (SMILES): O=C(NO)c1cccc2[nH]c(C#Cc3cccc(C(F)(F)F)c3)cc12
InChIKey: XLRSFMDEDSFKAM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal His-tagged full length human recombinant HDAC8 (1 to 377 end residues) expressed in Sf9 cells using Boc-Lys-(trifluoroacetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 344.29, ALogP 3.71, HBA 2, HBD 3, PSA 65.12, QED 0.36
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(-c3ccc(C)c(C#Cc4cnc5cccnn45)c3)nc2c1
InChIKey: CVPPYTBXQSXMGE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA D842V mutant (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 418.46, ALogP 4.11, HBA 5, HBD 2, PSA 87.97, QED 0.34
Compound (SMILES): O=c1cccccc1OCc1ccc(Br)cc1
InChIKey: POXJHAUAWJWGDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 291.14, ALogP 3.39, HBA 2, HBD 0, PSA 26.3, QED 0.87
Compound (SMILES): CC1(C)CN(c2cc(N3CCC4(CCCC(=O)N4c4ccc(Cl)c(F)c4)CC3)ncn2)C1
InChIKey: BZKBEABOPVGHFX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by qube-automated patch clamp method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 457.98, ALogP 4.67, HBA 5, HBD 0, PSA 52.57, QED 0.67
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCC(=O)NO
InChIKey: VVQUZSHZGZOQRU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of C-terminal His-tagged recombinant full length human HDAC8 extracted from baculovirus infected Sf9 insect cells preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.5, ALogP 4.11, HBA 5, HBD 3, PSA 83.48, QED 0.28
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CCC(Cc4ccc(C(F)(F)F)cc4)CC3)C[C@H]2N1
InChIKey: YUPLWIRVNVZRHU-MSOLQXFVSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 425.45, ALogP 2.67, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CCCc1ccc(CCc2cc(O)cc(OCC3COCCO3)n2)cc1
InChIKey: PVEAJYWHLXMMDW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIM5
Assay: Antagonist activity at mouse GPR84 expressed in Flp-In-T-REx-293 cells co-expressing Galphai2 assessed as IBMX/forskolin-induced cAMP accumulation pretreated with compound for 10 mins followed by IBMX/forskolin induction and measured after 15 mins by FRET assay
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 357.45, ALogP 3.32, HBA 5, HBD 1, PSA 60.81, QED 0.79
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](C(C)C)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2Cc2c[nH]cn2)cc1
InChIKey: JWWFFXVZAYJBNW-VDYROPKHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 759.11, ALogP 4.25, HBA 6, HBD 6, PSA 151.93, QED 0.11
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(Cl)ccnc4Cl)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: HUNMSOUQNGRQCY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells by ELISA
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 499.31, ALogP 5, HBA 6, HBD 0, PSA 76.8, QED 0.29
Compound (SMILES): O=c1cccccc1OCc1ccccc1C(F)(F)F
InChIKey: CLJSXMYYNNVWLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 280.25, ALogP 3.64, HBA 2, HBD 0, PSA 26.3, QED 0.86
Compound (SMILES): CCN1CCC(NC(=O)c2ccc(OCc3c(C)noc3C)c(OC)c2)CC1
InChIKey: OMYHFYBKBHLXKI-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human THP1-Dual MD2-CD14-TLR4 cells assessed as inhibition of TL8-506 induced DMR signals preincubated with compound for 1.5 hrs followed by TL8-506 addition and measured after 250 min by dynamic mass redistribution label-free assay
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 387.48, ALogP 3.09, HBA 6, HBD 1, PSA 76.83, QED 0.79
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(COCc2ccc(F)c(F)c2)cn1
InChIKey: DFRXRGBPBSNHGP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GRIN2A in human recombinant expressed in T-REx CHO-K1 cells using Fluorometric Calcium Mobilization Assays (GRIN2A) ( FLIPR assay)
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 370.36, ALogP 2.8, HBA 5, HBD 1, PSA 77, QED 0.69
Compound (SMILES): Cc1cc2c(cc1C(=O)/C(Br)=C\c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: XVVBVBVCMXXDPT-FYJGNVAPSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity to N-terminal His-tagged human RARalpha LBD extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by fluorescence quenching assay
Measurement: Kd = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 455.39, ALogP 6.66, HBA 2, HBD 1, PSA 54.37, QED 0.41
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CCC[C@@H]2CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1
InChIKey: OITILHDVPLSCCZ-RUZDIDTESA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using ULight-4E-BP1 as substrate measured after 45 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 588.67, ALogP 2.45, HBA 10, HBD 3, PSA 145.28, QED 0.38
Compound (SMILES): CCCCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: ZBCFZPLXMRZCKM-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using Bos-Lys(TFA)-AMC as substrate preincubated with compound for 5 mins and measured after 90 mins by NOVOstar microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.69, ALogP 4.14, HBA 5, HBD 3, PSA 93.78, QED 0.22
Compound (SMILES): C[C@@H](O)[C@H]1CN(CCN(CCN2C[C@H](CCCNC(=N)N)N(CCCC3CCCCC3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCc1ccc(F)cc1
InChIKey: IMJWOIMZLAAKJY-LMUOQGPPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 784.09, ALogP 2.11, HBA 7, HBD 9, PSA 205.38, QED 0.04
Compound (SMILES): CCCNNC(=O)CCCNCc1ccc(-c2cccc(-c3ccccc3)c2C)nc1OC
InChIKey: BGFOUVCGPHQKTJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using Ac-Leu-Gly-Lys (Tfa)-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 45 mins by TECAN microtiter plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.6, ALogP 4.63, HBA 5, HBD 3, PSA 75.28, QED 0.28
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C
InChIKey: YNEYLFSUGLRNQV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA D842V mutant (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 435.49, ALogP 4.12, HBA 5, HBD 2, PSA 88.39, QED 0.37
Compound (SMILES): CCOC(=O)N1CC2(CC[C@@H](N3CCN(c4cc(F)cnc4-c4ccc(=O)[nH]c4)CC3)C2)C1
InChIKey: UULQGKLOZVIIFS-LJQANCHMSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Modulatory activity at M5 receptor (unknown origin) expressed in CHO-K1 cells assessed as intracellular calcium flux incubated for 30 mins by Fluo-8 dye based FLIPR analysis
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 455.53, ALogP 2.71, HBA 6, HBD 1, PSA 81.77, QED 0.76
Compound (SMILES): Cc1nc2ccc(CN3CCCN3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1
InChIKey: ALSUHNRRMDFCPI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 438.94, ALogP 4.1, HBA 7, HBD 0, PSA 67.15, QED 0.48
Compound (SMILES): C=CC(=O)Nc1ccccc1NC(=O)c1ccc(C)c(C#Cc2cnc3cccnn23)c1
InChIKey: NBIXYUICJXVMER-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA D842V mutant (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 421.46, ALogP 3.81, HBA 5, HBD 2, PSA 88.39, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F
InChIKey: NWJLKFZOBGFPDO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA D842V mutant (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 477.45, ALogP 4.67, HBA 5, HBD 2, PSA 88.39, QED 0.42
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(Nc5cc(C(F)(F)F)cc(C(F)(F)F)c5)ncc34)cc2)CC1
InChIKey: CPWDPNAAVHWMCG-DIVCQZSQSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) expressed in HEK293 cells assessed as cellular target engagement measured after 1 hr incubation by NanoBRET intracellular kinase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 632.65, ALogP 7.1, HBA 7, HBD 2, PSA 69.45, QED 0.22
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2ccc3ccccc3c2)c2ccccc21.[Br-]
InChIKey: SBLBKUZNZPRWCR-YNMZEGNTSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of RSK1 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 674.1 nM (pChEMBL 6.170000076293945)
Descriptors: MW 647.64, ALogP 8.6, HBA 2, HBD 2, PSA 49.94, QED 0.13
Compound (SMILES): CC(Nc1nc(-c2cccc(N(C)C)c2)cnc1N)c1ccccc1
InChIKey: WLNKURYLSFZCLZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 (unknown origin)
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 333.44, ALogP 3.96, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CC5CC(C4)N5C)cc3)ncc12
InChIKey: LIUOHDYYNCNQLT-UHFFFAOYSA-N
Target: AMPK alpha1/beta2/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Inhibition of AMPKA alpha1/beta2/gamma1(unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 430.56, ALogP 3.85, HBA 7, HBD 1, PSA 66.29, QED 0.68
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(F)cc1
InChIKey: VGZCUIGNJPITTG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q61143
Assay: Inhibition of mouse TRPC6 expressed in HEK293 cells assessed as reduction in OAG stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.45, ALogP 2.84, HBA 7, HBD 1, PSA 82.05, QED 0.56
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C1CC1
InChIKey: ZYVDAOLGVWPUCT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA D842V mutant (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 596 nM (pChEMBL 6.21999979019165)
Descriptors: MW 461.53, ALogP 4.69, HBA 5, HBD 2, PSA 88.39, QED 0.33
Compound (SMILES): O=C1CCCC2(CCN(c3cc(OCC(F)(F)F)ncn3)CC2)N1c1ccc(Cl)c(F)c1
InChIKey: XFNOBGBFOXWYDG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by qube-automated patch clamp method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 472.87, ALogP 4.77, HBA 5, HBD 0, PSA 58.56, QED 0.6
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCCCc3ccccc3)cc2)cc1
InChIKey: JPZKMBXESWTNTJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant HDAC8 (unknown origin) using Bos-Lys(TFA)-AMC as substrate preincubated with compound for 5 mins and measured after 90 mins by NOVOstar microplate reader analysis
Measurement: IC50 = 7190 nM (pChEMBL 5.139999866485596)
Descriptors: MW 577.73, ALogP 4.58, HBA 5, HBD 3, PSA 93.78, QED 0.15
Compound (SMILES): O=c1cccccc1OCCCCl
InChIKey: CVLMJJPKSLGEST-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA-IX incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 8940 nM (pChEMBL 5.050000190734863)
Descriptors: MW 198.65, ALogP 2.05, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CC#CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(=O)OC
InChIKey: PRFSMELGALYILG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRA D842V mutant (unknown origin) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 9975 nM (pChEMBL 5)
Descriptors: MW 491.51, ALogP 3.44, HBA 7, HBD 2, PSA 114.69, QED 0.33
Compound (SMILES): CCOC(=O)Cn1c2ccc(C)cc2c(=O)c2cc(OC)c(C)c(C)c21
InChIKey: BGSVOROMEUZHGP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Potentiation of cGAMP-induced mouse STING pathway activation expressed in HEK293 cells assessed as cGAMP EC50 at 33 uM incubated for 48 hrs by QUANTI-Blue solution based spectrophotometric analysis (Rvb = 5.38 microM)
Measurement: EC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 353.42, ALogP 3.65, HBA 5, HBD 0, PSA 57.53, QED 0.53
Compound (SMILES): Oc1cc(CCc2ccc(C(F)(F)F)cc2)nc(OCC2CCCCO2)c1
InChIKey: YJGGCXDJWHUJRF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Mus musculus
UniProt: Q8CIM5
Assay: Antagonist activity at mouse GPR84 expressed in Flp-In-T-REx-293 cells co-expressing Galphai2 assessed as IBMX/forskolin-induced cAMP accumulation pretreated with compound for 10 mins followed by IBMX/forskolin induction and measured after 15 mins by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.39, ALogP 4.54, HBA 4, HBD 1, PSA 51.58, QED 0.8
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccccc3)[nH]2)cc1
InChIKey: LVXLXAQAEFGYLU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.45, ALogP 2.65, HBA 4, HBD 4, PSA 98.91, QED 0.36
Compound (SMILES): N=C(N)NCCC[C@H]1CN(CCN(CCN2C[C@H](Cc3c[nH]cn3)N(CCc3ccc(F)cc3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCCC1CCCCC1
InChIKey: JLWPGHBCSQOAAO-QXUSSCGESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 820.12, ALogP 2.69, HBA 7, HBD 9, PSA 213.83, QED 0.04
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)cc(F)c2F)n1
InChIKey: TYETXTJMHISJDG-SECBINFHSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as reduction of dextrophan metabolite formation using dextromethorphan as substrate incubated for 8 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.35, ALogP 3.15, HBA 5, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): CC(=O)Nc1cccc(-c2cnc(N)c(NC(C)c3ccccc3)n2)c1
InChIKey: APEHHZNVVDMLLR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC (unknown origin) by Z-LYTE Kinase assay
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 347.42, ALogP 3.86, HBA 5, HBD 3, PSA 92.93, QED 0.65
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CCc1c-2nn(Cc2cccc(F)c2)c1C(=O)NCCCCCCC(=O)NO
InChIKey: HBDQXAXAVBSOBW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of recombinant human HDAC8 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 559.64, ALogP 5.29, HBA 7, HBD 3, PSA 122.28, QED 0.13
Compound (SMILES): O=C(Nc1ccc(-c2cc(N3CCOCC3)c3nc(N4CCOCC4)sc3c2)cc1)Nc1cccnc1
InChIKey: QSRFYGNECVTXBQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin)
Measurement: IC50 = 39850 nM (pChEMBL 4.400000095367432)
Descriptors: MW 516.63, ALogP 4.68, HBA 8, HBD 2, PSA 91.85, QED 0.4
Compound (SMILES): c1cc2c(s1)[C@@H]1CNCCN1CC2
InChIKey: GDYQHGUKSUFMKC-VIFPVBQESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 194.3, ALogP 1.25, HBA 3, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): CC(C)c1cccc(OCc2cccc3ccccc23)c(=O)c1
InChIKey: QVUCFEFCUSZQBC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 304.39, ALogP 4.9, HBA 2, HBD 0, PSA 26.3, QED 0.68
Compound (SMILES): CCc1cnc(N2CCC(COc3ccc(C4=CC[C@H](C(=O)N5CCC[C@@H]5CO)CC4)cc3)CC2)nc1
InChIKey: VVOHWUFMNGRYMK-RRPNLBNLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 5 min in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 504.68, ALogP 4.5, HBA 6, HBD 1, PSA 78.79, QED 0.57
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(F)(F)F)ccc21
InChIKey: QORHMXRPXOGKGZ-DBHFXHLNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.32, ALogP 2.84, HBA 3, HBD 1, PSA 54.35, QED 0.8
Compound (SMILES): COc1ccc2c(Oc3ccc(CC(=O)NO)cc3)ccnc2c1
InChIKey: CBBAJCXGDTVFAS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 324.34, ALogP 3.08, HBA 5, HBD 2, PSA 80.68, QED 0.56
Compound (SMILES): O=c1cccccc1OCc1ccc([N+](=O)[O-])cc1
InChIKey: YQDITWJHEDBVFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 257.25, ALogP 2.53, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(Cl)cc1
InChIKey: ZTSWJYLSSMNWHB-UHFFFAOYSA-N
Target: Short transient receptor potential channel 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCX4
Assay: Inhibition of human TRPC7 expressed in HEK293 cells assessed as reduction in OAG stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.91, ALogP 3.35, HBA 7, HBD 1, PSA 82.05, QED 0.58
Compound (SMILES): CC(C)Oc1ccn2c(-c3ccnc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: FRKBJIBHJMIOHI-HOCLYGCPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of NanoLuc-fused FLT3 (unknown origin) transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 to 3 mins in presence of K5 tracer by NanoBRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 370.43, ALogP 2.69, HBA 7, HBD 2, PSA 76.37, QED 0.72
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)=O)CC3)nc(N3CCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: FVQAXYJPSNPMAT-UHFFFAOYSA-N
Target: PHD finger protein 19 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5T6S3
Assay: Antagonist activity at PHF19 tudor domain (unknown origin) using UNC6957 as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 538.74, ALogP 4.33, HBA 8, HBD 0, PSA 74.27, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(-c3ccc(C)c(C#Cc4cnc5cccnn45)c3)nc2c1
InChIKey: CVPPYTBXQSXMGE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal His10-tagged human PDGFRA T674I mutant (550 to 973 residues) extracted from Sf9 cells by HTRF assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 418.46, ALogP 4.11, HBA 5, HBD 2, PSA 87.97, QED 0.34
Compound (SMILES): O=c1cccccc1OCc1ccc(Br)cc1
InChIKey: POXJHAUAWJWGDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6070 nM (pChEMBL 5.21999979019165)
Descriptors: MW 291.14, ALogP 3.39, HBA 2, HBD 0, PSA 26.3, QED 0.87
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CCC(Cc4ccc(C(F)(F)F)cc4)CC3)C[C@H]2N1
InChIKey: YUPLWIRVNVZRHU-MSOLQXFVSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 425.45, ALogP 2.67, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](C(C)C)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2Cc2c[nH]cn2)cc1
InChIKey: JWWFFXVZAYJBNW-VDYROPKHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 759.11, ALogP 4.25, HBA 6, HBD 6, PSA 151.93, QED 0.11
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(Cl)ccnc4Cl)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: HUNMSOUQNGRQCY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFRD770-N771InsSVD/T790M mutant (unknown origin) expressed in human NCI-H2073 cells by HTRF assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 499.31, ALogP 5, HBA 6, HBD 0, PSA 76.8, QED 0.29
Compound (SMILES): O=c1cccccc1OCc1ccccc1C(F)(F)F
InChIKey: CLJSXMYYNNVWLB-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 280.25, ALogP 3.64, HBA 2, HBD 0, PSA 26.3, QED 0.86
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(COCc2ccc(F)c(F)c2)cn1
InChIKey: DFRXRGBPBSNHGP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Inhibition of human GRIN2B in human recombinant expressed in T-REx CHO-K1 cells using Fluorometric Calcium Mobilization Assays (GRIN2B) ( FLIPR assay)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.36, ALogP 2.8, HBA 5, HBD 1, PSA 77, QED 0.69
Compound (SMILES): Cc1cc2c(cc1C(=O)/C(Br)=C\c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: XVVBVBVCMXXDPT-FYJGNVAPSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Binding affinity to N-terminal His-tagged human RXRalpha LBD extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by fluorescence quenching assay
Measurement: Kd = 852 nM (pChEMBL 6.070000171661377)
Descriptors: MW 455.39, ALogP 6.66, HBA 2, HBD 1, PSA 54.37, QED 0.41
Compound (SMILES): C[C@@H](O)[C@H]1CN(CCN(CCN2C[C@H](CCCNC(=N)N)N(CCCC3CCCCC3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCc1ccc(F)cc1
InChIKey: IMJWOIMZLAAKJY-LMUOQGPPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 784.09, ALogP 2.11, HBA 7, HBD 9, PSA 205.38, QED 0.04
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C
InChIKey: YNEYLFSUGLRNQV-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal His10-tagged human PDGFRA T674I mutant (550 to 973 residues) extracted from Sf9 cells by HTRF assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 435.49, ALogP 4.12, HBA 5, HBD 2, PSA 88.39, QED 0.37
Compound (SMILES): Cc1nc2ccc(CN3CCCN3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1
InChIKey: ALSUHNRRMDFCPI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.94, ALogP 4.1, HBA 7, HBD 0, PSA 67.15, QED 0.48
Compound (SMILES): C=CC(=O)Nc1ccccc1NC(=O)c1ccc(C)c(C#Cc2cnc3cccnn23)c1
InChIKey: NBIXYUICJXVMER-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal His10-tagged human PDGFRA T674I mutant (550 to 973 residues) extracted from Sf9 cells by HTRF assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 421.46, ALogP 3.81, HBA 5, HBD 2, PSA 88.39, QED 0.39
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F
InChIKey: NWJLKFZOBGFPDO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal His10-tagged human PDGFRA T674I mutant (550 to 973 residues) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 477.45, ALogP 4.67, HBA 5, HBD 2, PSA 88.39, QED 0.42
Compound (SMILES): CC(Nc1nc(-c2cccc(N(C)C)c2)cnc1N)c1ccccc1
InChIKey: WLNKURYLSFZCLZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 333.44, ALogP 3.96, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CC5CC(C4)N5C)cc3)ncc12
InChIKey: LIUOHDYYNCNQLT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IYT8
Assay: Inhibition of ULK2 (unknown origin) in presence of 33P-gammaATP by radiometric filter binding ADP-Glo kinase assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 430.56, ALogP 3.85, HBA 7, HBD 1, PSA 66.29, QED 0.68
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(F)cc1
InChIKey: VGZCUIGNJPITTG-UHFFFAOYSA-N
Target: Short transient receptor potential channel 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCX4
Assay: Inhibition of human TRPC7 expressed in HEK293 cells assessed as reduction in OAG stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 468.45, ALogP 2.84, HBA 7, HBD 1, PSA 82.05, QED 0.56
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C1CC1
InChIKey: ZYVDAOLGVWPUCT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal His10-tagged human PDGFRA T674I mutant (550 to 973 residues) extracted from Sf9 cells by HTRF assay
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 461.53, ALogP 4.69, HBA 5, HBD 2, PSA 88.39, QED 0.33
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCCCc3ccccc3)cc2)cc1
InChIKey: JPZKMBXESWTNTJ-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant HDAC4 (unknown origin) using Bos-Lys(TFA)-AMC as substrate preincubated with compound for 5 mins and measured after 90 mins by NOVOstar microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 577.73, ALogP 4.58, HBA 5, HBD 3, PSA 93.78, QED 0.15
Compound (SMILES): O=c1cccccc1OCCCCl
InChIKey: CVLMJJPKSLGEST-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA-XII incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6740 nM (pChEMBL 5.170000076293945)
Descriptors: MW 198.65, ALogP 2.05, HBA 2, HBD 0, PSA 26.3, QED 0.55
Compound (SMILES): CC#CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(=O)OC
InChIKey: PRFSMELGALYILG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of N-terminal His10-tagged human PDGFRA T674I mutant (550 to 973 residues) extracted from Sf9 cells by HTRF assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 491.51, ALogP 3.44, HBA 7, HBD 2, PSA 114.69, QED 0.33
Compound (SMILES): CCOC(=O)Cn1c2ccc(C)cc2c(=O)c2cc(OC)c(C)c(C)c21
InChIKey: BGSVOROMEUZHGP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Binding affinity to wildtype mouse STING incubated for 3 hrs by HTRF assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 353.42, ALogP 3.65, HBA 5, HBD 0, PSA 57.53, QED 0.53
Compound (SMILES): N=C(N)NCCC[C@H]1CN(CCN(CCN2C[C@H](Cc3c[nH]cn3)N(CCc3ccc(F)cc3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCCC1CCCCC1
InChIKey: JLWPGHBCSQOAAO-QXUSSCGESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 820.12, ALogP 2.69, HBA 7, HBD 9, PSA 213.83, QED 0.04
Compound (SMILES): Cc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)cc(F)c2F)n1
InChIKey: TYETXTJMHISJDG-SECBINFHSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction of 1-hydroxymidazolam metabolite formation using midazolam as substrate incubated for 8 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.35, ALogP 3.15, HBA 5, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CCc1c-2nn(Cc2cccc(F)c2)c1C(=O)NCCCCCCC(=O)NO
InChIKey: HBDQXAXAVBSOBW-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of recombinant human HDAC11 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 559.64, ALogP 5.29, HBA 7, HBD 3, PSA 122.28, QED 0.13
Compound (SMILES): c1cc2c(s1)[C@@H]1CNCCN1CC2
InChIKey: GDYQHGUKSUFMKC-VIFPVBQESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 194.3, ALogP 1.25, HBA 3, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): CCc1cnc(N2CCC(COc3ccc(C4=CC[C@H](C(=O)N5CCC[C@@H]5CO)CC4)cc3)CC2)nc1
InChIKey: VVOHWUFMNGRYMK-RRPNLBNLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG incubated for 150 min by fluorescence polarization based microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.68, ALogP 4.5, HBA 6, HBD 1, PSA 78.79, QED 0.57
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(F)(F)F)ccc21
InChIKey: QORHMXRPXOGKGZ-DBHFXHLNSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.32, ALogP 2.84, HBA 3, HBD 1, PSA 54.35, QED 0.8
Compound (SMILES): CC(C)Oc1ccn2c(-c3ccnc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: FRKBJIBHJMIOHI-HOCLYGCPSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of Nav1.5 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.43, ALogP 2.69, HBA 7, HBD 2, PSA 76.37, QED 0.72
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)=O)CC3)nc(N3CCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: FVQAXYJPSNPMAT-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETDB1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15047
Assay: Antagonist activity at SETDB1 tudor domain (unknown origin) using H3K9Me2K14-Ac-biotin as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 538.74, ALogP 4.33, HBA 8, HBD 0, PSA 74.27, QED 0.44
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CCC(Cc4ccc(C(F)(F)F)cc4)CC3)C[C@H]2N1
InChIKey: YUPLWIRVNVZRHU-MSOLQXFVSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Binding affinity to human MAGL assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 425.45, ALogP 2.67, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(COCc2ccc(F)c(F)c2)cn1
InChIKey: DFRXRGBPBSNHGP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14957
Assay: Inhibition of human GRIN2C in human recombinant expressed in T-REx CHO-K1 cells using Fluorometric Calcium Mobilization Assays (GRIN2C) ( FLIPR assay)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.36, ALogP 2.8, HBA 5, HBD 1, PSA 77, QED 0.69
Compound (SMILES): CC(Nc1nc(-c2cccc(N(C)C)c2)cnc1N)c1ccccc1
InChIKey: WLNKURYLSFZCLZ-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2 (unknown origin)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 333.44, ALogP 3.96, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CC5CC(C4)N5C)cc3)ncc12
InChIKey: LIUOHDYYNCNQLT-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of MELK (unknown origin) in presence of 33P-gammaATP by radiometric filter binding ADP-Glo kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 430.56, ALogP 3.85, HBA 7, HBD 1, PSA 66.29, QED 0.68
Compound (SMILES): CCOC(=O)Cn1c2ccc(C)cc2c(=O)c2cc(OC)c(C)c(C)c21
InChIKey: BGSVOROMEUZHGP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to wildtype human STING R232 variant incubated for 3 hrs by HTRF assay
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 353.42, ALogP 3.65, HBA 5, HBD 0, PSA 57.53, QED 0.53
Compound (SMILES): c1cc2c(s1)[C@@H]1CNCCN1CC2
InChIKey: GDYQHGUKSUFMKC-VIFPVBQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 194.3, ALogP 1.25, HBA 3, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(F)(F)F)ccc21
InChIKey: QORHMXRPXOGKGZ-DBHFXHLNSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.32, ALogP 2.84, HBA 3, HBD 1, PSA 54.35, QED 0.8
Compound (SMILES): CC(C)Oc1ccn2c(-c3ccnc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: FRKBJIBHJMIOHI-HOCLYGCPSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.43, ALogP 2.69, HBA 7, HBD 2, PSA 76.37, QED 0.72
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CCC(Cc4ccc(C(F)(F)F)cc4)CC3)C[C@H]2N1
InChIKey: YUPLWIRVNVZRHU-MSOLQXFVSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Binding affinity to rat MAGL assessed as equilibrium dissociation constant by SPR analysis
Measurement: Kd = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 425.45, ALogP 2.67, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): O=C(NCc1cccnc1)c1cnc(COCc2ccc(F)c(F)c2)cn1
InChIKey: DFRXRGBPBSNHGP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Homo sapiens
UniProt: O15399
Assay: Inhibition of human GRIN2D in human recombinant expressed in T-REx CHO-K1 cells using Fluorometric Calcium Mobilization Assays (GRIN2D) ( FLIPR assay)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.36, ALogP 2.8, HBA 5, HBD 1, PSA 77, QED 0.69
Compound (SMILES): CC(Nc1nc(-c2cccc(N(C)C)c2)cnc1N)c1ccccc1
InChIKey: WLNKURYLSFZCLZ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Binding affinity to TRKA (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 333.44, ALogP 3.96, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CC5CC(C4)N5C)cc3)ncc12
InChIKey: LIUOHDYYNCNQLT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Inhibition of MAP4K5 (unknown origin) in presence of 33P-gammaATP by radiometric filter binding ADP-Glo kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 430.56, ALogP 3.85, HBA 7, HBD 1, PSA 66.29, QED 0.68
Compound (SMILES): CCOC(=O)Cn1c2ccc(C)cc2c(=O)c2cc(OC)c(C)c(C)c21
InChIKey: BGSVOROMEUZHGP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to human STING H232 variant incubated for 3 hrs by HTRF assay
Measurement: IC50 = 10110 nM (pChEMBL 5)
Descriptors: MW 353.42, ALogP 3.65, HBA 5, HBD 0, PSA 57.53, QED 0.53
Compound (SMILES): c1cc2c(s1)[C@@H]1CNCCN1CC2
InChIKey: GDYQHGUKSUFMKC-VIFPVBQESA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q923Y8
Assay: Agonist activity at mouse TAAR1
Measurement: EC50 = 72.31 nM (pChEMBL 7.139999866485596)
Descriptors: MW 194.3, ALogP 1.25, HBA 3, HBD 1, PSA 15.27, QED 0.67
Compound (SMILES): [2H]C([2H])([2H])NC1=NC(=O)[C@]2(CCc3ncccc32)c2cc(C(F)(F)F)ccc21
InChIKey: QORHMXRPXOGKGZ-DBHFXHLNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.32, ALogP 2.84, HBA 3, HBD 1, PSA 54.35, QED 0.8
Compound (SMILES): CC(C)Oc1ccn2c(-c3ccnc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: FRKBJIBHJMIOHI-HOCLYGCPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 370.43, ALogP 2.69, HBA 7, HBD 2, PSA 76.37, QED 0.72
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CCC(Cc4ccc(C(F)(F)F)cc4)CC3)C[C@H]2N1
InChIKey: YUPLWIRVNVZRHU-MSOLQXFVSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 425.45, ALogP 2.67, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CC(Nc1nc(-c2cccc(N(C)C)c2)cnc1N)c1ccccc1
InChIKey: WLNKURYLSFZCLZ-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Binding affinity to TRKB (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 333.44, ALogP 3.96, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CC5CC(C4)N5C)cc3)ncc12
InChIKey: LIUOHDYYNCNQLT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of YES1 (unknown origin) in presence of 33P-gammaATP by radiometric filter binding ADP-Glo kinase assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 430.56, ALogP 3.85, HBA 7, HBD 1, PSA 66.29, QED 0.68