lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCC/C=C/C(=O)N1CCCCCCC1
InChIKey: CBIBGXQISPWPAN-LVZFUZTISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Competitive inhibition of electric eel AChE assessed as inhibition constant for enzyme inhibitor complex preincubated for 20 mins followed by acetylthiocholine iodide substrate addition and measured for 30 mins at 1 min intervals by Ellman's method
Measurement: Ki = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 349.6, ALogP 7.04, HBA 1, HBD 0, PSA 20.31, QED 0.26
Compound (SMILES): COc1ccc(C(CC(=O)Nc2ccc(C(C)(C)C)cc2)N(C)C(=O)c2ccc(=O)[nH]c2)cc1
InChIKey: CJGMUGCAQBRQJI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-cholesterol from human His-tagged RORgammat after 20 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.56, ALogP 4.52, HBA 4, HBD 2, PSA 91.5, QED 0.54
Compound (SMILES): O=C1OCCN1C(=O)c1ccc(OC2CCCC2)cc1
InChIKey: AGCBKEQKMLZEFY-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 275.3, ALogP 2.6, HBA 4, HBD 0, PSA 55.84, QED 0.85
Compound (SMILES): Oc1ccc(/C=N/c2ccc(OCc3ccccc3)cc2)c(O)c1
InChIKey: ASUXGUKWMXFSLP-FYJGNVAPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by fluorescence-based Amplex Red MAO assay
Measurement: IC50 = 6780 nM (pChEMBL 5.170000076293945)
Descriptors: MW 319.36, ALogP 4.43, HBA 4, HBD 2, PSA 62.05, QED 0.68
Compound (SMILES): O=C(O)Cn1c2c(c3cc(F)ccc31)CN(C(=O)c1ccc3ccccc3c1)CC2
InChIKey: OSPYHSMJASUWOU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Wistar rat eye lens assessed as reduction in NADPH consumption preincubated for 1 min followed by D,L-glyceraldehyde addition measured after 4 mins by spectrophotometric analysis
Measurement: IC50 = 141.2 nM (pChEMBL 6.849999904632568)
Descriptors: MW 402.43, ALogP 4.22, HBA 3, HBD 1, PSA 62.54, QED 0.56
Compound (SMILES): [2H]C([2H])([2H])Oc1ccc(C(N)=O)cn1
InChIKey: KXDSMFBEVSJYRF-FIBGUPNXSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT at 30 uM preincubated for 30 mins followed by nicotinamide substrate and SAM addition measured after 60 mins by fluorescence assay
Measurement: IC50 = 922.1 nM (pChEMBL 6.039999961853027)
Descriptors: MW 152.15, ALogP 0.19, HBA 3, HBD 1, PSA 65.21, QED 0.66
Compound (SMILES): CCC(C(=O)N[C@H]1CC(=O)OC(O)C1)n1c(=O)c(NC(=O)c2ccc(Nc3ccc4ccccc4c3)cc2C)cn(C(C)C)c1=O
InChIKey: MVGWMLIGPTZNGV-DYHAMKINSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of caspase-1 in human THP1 cells assessed as decrease in LPS-induced IL-1beta secretion after overnight incubation by sandwich immunoassay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 627.7, ALogP 4.14, HBA 10, HBD 4, PSA 160.76, QED 0.2
Compound (SMILES): C[C@@H]1C[C@H]([C@@H](O)C(C)(C)O)O[C@]2(O)[C@H]1[C@@]1(C)CC[C@@]34C[C@@]35CC[C@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)C(C)(C)[C@@H]5CC=C4[C@]1(C)[C@H]2O
InChIKey: XTASMTJQVSFKKE-MOBUXCPGSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using PHOME as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 636.82, ALogP 2, HBA 10, HBD 7, PSA 169.3, QED 0.23
Compound (SMILES): O=C1Cc2cc(-c3c(Cl)cccc3OC(F)(F)F)ccc2N1
InChIKey: KDQVOHZGLRUPLF-UHFFFAOYSA-N
Target: GRIA1/CACNG8 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXS5
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma8 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 327.69, ALogP 4.4, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): CCOC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(C)(C)C
InChIKey: IDBABUOCPKQXID-QNRQBBOASA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human NTS1 receptor expressed in CHOK1 cell membranes after 60 mins by gamma counting analysis
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 812.07, ALogP 1.88, HBA 10, HBD 8, PSA 256.86, QED 0.06
Compound (SMILES): CN(C)C(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(C#N)(c3ccccc3)CC2)CC1
InChIKey: PPBCUUQKHUQVHT-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 514.61, ALogP 3.88, HBA 5, HBD 0, PSA 83.78, QED 0.53
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/Nc1ncnc2sc3c(c12)CCCC3
InChIKey: SFHKAINNARPGCX-BHGWPJFGSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of recombinant PDE9A2 catalytic domain (unknown origin) expressed in Escherichia coli BL21 using [3H]-cGMP as substrate after 15 mins by liquid scintillation counting method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 374.47, ALogP 4.87, HBA 6, HBD 2, PSA 70.4, QED 0.4
Compound (SMILES): C/C=C(\C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]1C(=O)N[C@@H](CCC(=O)NCCO)C(=O)N2[C@H](OC)CC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)O[C@@H]1C
InChIKey: HCNWTASKWLYYJZ-TTYFGDPKSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Inhibition of bovine pancreas alpha-chymotrypsin using N-succinyl-Gly-Gly-Phe-p-nitroanilide as substrate incubated for 15 mins followed by substrate addition measured every 30 secs
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 1006.12
Compound (SMILES): CC1C(=O)N(C)c2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2N1C1CC1
InChIKey: ZWKLQCZWWAEJJO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 1108.5 nM (pChEMBL 5.960000038146973)
Descriptors: MW 399.47, ALogP 2.14, HBA 5, HBD 1, PSA 86.79, QED 0.85
Compound (SMILES): O=C1CCc2c(Oc3ccc4c(c3)[C@H]3[C@@H](O4)[C@@H]3c3nc4ccc(C(F)(F)F)cc4[nH]3)ccnc2N1
InChIKey: NGFFVZQXSRKHBM-YPAWHYETSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Time-Resolved Fluorescence Energy Transfer Assay: Compounds disclosed herein were tested against B-Raf (V600E) (PV3849, from Invitrogen) or C-Raf (Y340D/Y341D) (PV3805, from Invitrogen) in a time-resolved fluorescence energy transfer assay. The assay was carried out in reactions (10 μL) containing 0.0625 nM B-Raf or 0.5 nM C-Raf, 25 mM Tris pH7.4, 10 mM MgCl2, 0.5 mM EGTA, 0.5 mM Na3BO4, 5 mM beta-glycerophosphate, 0.01% Triton X-100, 2.5 mM DTT, 0.1% BSA, 0.1 mM ATP, 13.7 nM GST-tagged MEK1 (Full-length protein with K97R mutation, recombinant protein purified from bacterial expression system) and 0-5 μM compounds disclosed herein (final concentration of 1% DMSO). The enzyme was incubated with the compounds at room temperature for 60 minutes and the reactions were initiated by the addition of ATP and GST-MEK1. After incubating at room temperature for 60 minutes, an equal volume of stop buffer containing 25 mM Tris pH7.4, 400 mM KF, 50 mM EDTA, 0.01% BSA, 0.01% Triton X-100, 1 test of Eu3+ Cryptate-conjugated rabbit polyclonal antibody anti-Phospho MEK1/2 (Ser217/221) and 1 test of d2-conjugated mouse monoclonal antibody anti-glutathione S-transferase was added to stop the reactions. Plates were sealed and incubated at room temperature for 2 hours, and then the TR-FRET signals were read on BMG PHERAstar FS instrument.
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 478.43, ALogP 5.3, HBA 5, HBD 2, PSA 89.13, QED 0.42
Compound (SMILES): N#Cc1ccnc(N2C(=O)OC[C@H]2C(=O)N(c2cccc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)c1
InChIKey: LXXKKNROBAICHG-NGQVCNFZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 575.55, ALogP 4.21, HBA 6, HBD 1, PSA 115.63, QED 0.47
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(C4CCN(CC(C)(C)O)CC4)C5)ncc3F)cc2n1C(C)C
InChIKey: DHDRSDPRAQJACL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/G1/S-specific cyclin-E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of human CDK4/cyclin D1 using ULight-substrate after 1 hr by LANCE assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 590.72, ALogP 5.39, HBA 9, HBD 2, PSA 95.23, QED 0.3
Compound (SMILES): COc1cc2ccc3cc2cc1OCCCN(C1CC1)CCOC(=O)N[C@@H](C(C)(C)C)C(=O)N1C[C@@]3(OC)C[C@H]1C(=O)N[C@]1(C(=O)NS(=O)(=O)C2CC2)C[C@H]1C1CC1
InChIKey: FEFNLFCTQOKVTA-NDTVTOFESA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Inhibition of HCV genotype 1b Con1 NS3 protease infected in human HuH7 replicon cells assessed as reduction in viral replication after 4 days by luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 824.01, ALogP 3.57, HBA 11, HBD 3, PSA 181.91, QED 0.34
Compound (SMILES): CCc1ccc(-c2cc(NC3CCN(C)CC3)c3cc(OC)c(OCCCN(C)C)cc3n2)o1
InChIKey: AJHIQURHJXOCCP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 466.63, ALogP 4.9, HBA 7, HBD 1, PSA 63, QED 0.43
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2CCN1CCN(C)CC1
InChIKey: OSDOKPSDDMWTPM-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Displacement of fluorescein-labeled MLL4-43 from full length human menin expressed in Escherichia coli BL21 (DE3) cells after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 610.75, ALogP 5.25, HBA 9, HBD 1, PSA 76.25, QED 0.29
Compound (SMILES): COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1N=C(c2ccccc2O)S[C@@H]1C
InChIKey: WSMFZWOSGRIXPV-RIEGTJTDSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from human 5-HT1D receptor expressed in HEKT cells after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 388.45, ALogP 1.27, HBA 7, HBD 3, PSA 116.67, QED 0.64
Compound (SMILES): CC(=O)N1c2ccc(-c3ccccc3)cc2N(C(=O)c2ccco2)C[C@@H]1C
InChIKey: KNFQVRRKTXLXDN-HNNXBMFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-epitope tagged BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) using biotinylated K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by Alphascreen assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 360.41, ALogP 4.35, HBA 3, HBD 0, PSA 53.76, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(=O)NCCNc2c3c(nc4ccccc24)CCCC3)ccc1OCc1nc(C)c(C)nc1C
InChIKey: JOIUNXXHYIVJAN-JQIJEIRASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by DTNB addition for 5 mins and subsequent addition of substrate measured after 3 mins by Ellman's method
Measurement: IC50 = 33.1 nM (pChEMBL 7.480000019073486)
Descriptors: MW 551.69, ALogP 5.66, HBA 7, HBD 2, PSA 98.26, QED 0.19
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cccc(CNCCC2CCNCC2)c1
InChIKey: RJCDRKHKDVFRBG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells by automated patchXpress electrophysiology method
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 609.18, ALogP 5.8, HBA 9, HBD 3, PSA 129.03, QED 0.18
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(Cl)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: JEYXZKQSCPQWJD-JCNLHEQBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) ITD mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 425.97, ALogP 5.02, HBA 7, HBD 3, PSA 93.68, QED 0.53
Compound (SMILES): CC(O)n1cc(-n2ncc3cc(O[C@H](c4ccccc4)[C@H](C)NC(=O)C(C)(F)F)ccc32)ccc1=O
InChIKey: MSRNIYKKQAFYGG-DZNFTPFFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Displacement of fluormone RED from human full length glucocorticoid receptor after 4 hrs by fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 496.51, ALogP 3.98, HBA 7, HBD 2, PSA 98.38, QED 0.38
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(C(OC)c4ccc(C(=O)NO)cc4)ccc3OCC)nc12
InChIKey: USGFHVSYPWSGEG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 491.55, ALogP 3.53, HBA 8, HBD 3, PSA 131.36, QED 0.24
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1-c1ccccc1
InChIKey: DOIMMVIRDRVFHE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in HEK293 cells co-expressing CMX-beta-galactosidase incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 437.11, ALogP 6.77, HBA 2, HBD 0, PSA 37.38, QED 0.25
Compound (SMILES): Cc1nn(-c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1C(=O)O
InChIKey: OZKWXPZCKCZNFO-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidoreductase pre-incubated for 3 mins followed xanthine substrate addition and measured every 1 mins for 10 mins by spectrophotometry
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 332.32, ALogP 1.62, HBA 7, HBD 1, PSA 110.73, QED 0.67
Compound (SMILES): Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@]2(C)CCC[C@]3(C)c4cc(S(=O)(=O)N[C@@H](Cc5ccccc5)C(=O)Nc5ccc(C)cc5)c(C(C)C)cc4CC[C@@H]23)cc1
InChIKey: VOYLXDWNTDEMMJ-ULBMYSQZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human MMP3 (Tyr18 to Cys477 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 853.14, ALogP 9.33, HBA 5, HBD 4, PSA 133.47, QED 0.09
Compound (SMILES): O=C(O)c1noc(-c2ccccc2)c1-c1cccc(-c2cc(Cl)cc(Cl)c2)c1
InChIKey: KFVNPLSZKCTJMO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 410.26, ALogP 6.68, HBA 3, HBD 1, PSA 63.33, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)CN)C(C)C)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O
InChIKey: UXDADWPKMOBMEB-AQSKNYQYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor protease using substrate containing CyPet and YPet linked by RRKKVYPYPMEGTIA sequence preincubated for 30 mins followed by substrate addition measured every 2 mins for 3 hrs by FRET assay
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 2105.68
Compound (SMILES): C[C@@H]1CC(=O)Nc2cccc(-c3cnn(C(C)(C)C)c3)c2N1
InChIKey: HPSNXSAYALRMQW-LLVKDONJSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: CBP TR-FRET Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and purified to homogeneity. CBP binding and inhibition was assessed by monitoring the engagement of a biotinylated small molecule compound with the target using the TR-FRET assay technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate CBP (4 nM final) was combined with biotin-ligand (60 nM final) in 50 mM HEPES (pH 7.5), 50 mM NaCl, 1 mM TCEP, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 0.2% DMSO) or compound dilution series in DMSO. After 10 minutes incubation at room temperature, a mixture Eu-W1024 Anti-6×His antibody (Perkin Elmer ADO 110) and SureLight Allophycocyanin-Streptavidin (APC-SA, Perkin Elmer CR130-100) were added to a final concentrations of 0.2 nMolar antibody and 50 nMolar APC-SA, respectively. After twenty minutes of equilibration, the plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
Measurement: IC50 = 456 nM (pChEMBL 6.340000152587891)
Descriptors: MW 298.39, ALogP 3.45, HBA 4, HBD 2, PSA 58.95, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(/C=N/NC(=O)c2cccc(O)c2)cc1
InChIKey: QBYOHKUNMVPEKY-XDHOZWIPSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Agonist activity at human N-terminal alphaHis-SUMO-tagged ERRgamma-LBD (229 to 458 residues) expressed in Escherichia coli BL21 gold (DE3) cells assessed as decrease in RIP140 peptide recruitment after 2 hrs by TR-FRET assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 296.37, ALogP 3.45, HBA 3, HBD 2, PSA 61.69, QED 0.67
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cc(Cl)cc4ccncc34)nn2C2CCOCC2)C1
InChIKey: CMZOBKNUNUQZEN-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 410.91, ALogP 4.01, HBA 5, HBD 0, PSA 60.25, QED 0.64
Compound (SMILES): Cc1ncc(-c2ccc3c(c2)N(c2ccc4c(n2)N(C)C(=O)C4(C)C)C(=O)C3(C)C)cn1
InChIKey: MXWCLVXVUNZMRJ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9JIM1
Assay: Inhibition of mouse ENT1 expressed in mammalian cells assessed as reduction in [2,8-H]adenosine uptake by liquid scintillation counting method
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 427.51, ALogP 4.06, HBA 5, HBD 0, PSA 79.29, QED 0.62
Compound (SMILES): CC(C)(C)c1cccc(OCCN2CCC(NS(=O)(=O)c3ccccc3)CC2)c1
InChIKey: HPQZRVJVROEREX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 416.59, ALogP 3.81, HBA 4, HBD 1, PSA 58.64, QED 0.75
Compound (SMILES): O=C(CCc1ccc(-c2ccccc2)cc1)N1CCCC1
InChIKey: LTMRFYOAVRNGOL-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in HEK293 cells by LC/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.38, ALogP 3.91, HBA 1, HBD 0, PSA 20.31, QED 0.83
Compound (SMILES): C[C@H](CO)Nc1nc(N[C@H]2CC[C@@H](NC(=O)NC3CC3)CC2)c2cc(-c3cccc(F)c3)ccc2n1
InChIKey: NFGBSWYFCZVSOZ-HBGVWJBISA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18910
Assay: Agonist activity at rat NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 15 mins by fluorescent assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 492.6, ALogP 4.41, HBA 6, HBD 5, PSA 111.2, QED 0.32
Compound (SMILES): CC(=O)O[C@H](C[C@@H](C)[C@H]1C(=O)[C@H](O)[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)CC[C@@]45C[C@@]35CC[C@]12C)[C@@H](O)C(C)(C)O
InChIKey: HMBXWIISEWSWQK-QMIZWMDOSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin) using PHOME as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 678.86, ALogP 2.41, HBA 11, HBD 6, PSA 183.21, QED 0.16
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nn2cnc3ccccc32)c(Cl)cc1Cl
InChIKey: AKBIFIJQRGIDLH-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human N-terminal His6-tagged carbonic anhydrase 14 (20 to 280 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 2.05 nM (pChEMBL 8.6899995803833)
Descriptors: MW 385.23, ALogP 2.37, HBA 5, HBD 2, PSA 107.08, QED 0.72
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nnn[nH]3)ccc2N(CC(C)C)CC(C)C)cc1
InChIKey: CJNMMPAEIYFQIJ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production pre-incubated for 1 hr followed by IFN-gamma addition and measured after 18 hrs
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 497.65, ALogP 6.6, HBA 5, HBD 3, PSA 98.83, QED 0.24
Compound (SMILES): COc1cc2c(cc1OC)CN(c1nc(NCCc3cccc(OC)c3OC)nc3ccc([N+](=O)[O-])cc13)CC2
InChIKey: MZWDDNWMSIULOR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 545.6, ALogP 4.79, HBA 10, HBD 1, PSA 121.11, QED 0.22
Compound (SMILES): O=C(O)c1ccncc1NC[C@@H]1CCCc2ccccc21
InChIKey: DGPKTIKFLWFZTL-ZDUSSCGKSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: JMJD2C Assay: The ability of test compounds to inhibit the activity of JMJD2C was determined in 384-well plate format under the following reaction conditions: 0.3 nM JMJD2C, 300 nM H3K9me3-biotin labeled peptide (Anaspec cat #64360), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-di-methylated histone H3 lysine 9 (H3K9me2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 50 nM and 1 nM, respectively.The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K9me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO were added to each well of the plate, followed by the addition of 2 μl of 0.9 nM JMJD2C to initiate the reaction. The reaction mixture was incubated at room temperature for 30 min, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 100 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K9me2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hr incubation at rt. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 282.34, ALogP 3.31, HBA 3, HBD 2, PSA 62.22, QED 0.9
Compound (SMILES): CC(=O)c1c(OCCCCN2CCN(c3ccccc3C(F)(F)F)CC2)ccc2c(C)cc(=O)oc12
InChIKey: IRMZKSNJYIBYFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 502.53, ALogP 5.3, HBA 6, HBD 0, PSA 62.99, QED 0.24
Compound (SMILES): CC(C)c1nc(C(=O)NCC2CCN(C(C)C)CC2)n2ccccc12
InChIKey: CLIKPGJUHXSYAA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 342.49, ALogP 3.31, HBA 4, HBD 1, PSA 49.64, QED 0.91
Compound (SMILES): O=C1NCCc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc21
InChIKey: KIIYIIKQDDRKIH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: ERK2 In Vitro Inhibition Assay: Activity of ERK2 enzyme (Life Technologies) was determined using a time-resolved fluorescence format measuring the phosphorylation of a truncated version of Activating transcription factor 2 labelled with green fluorescent protein (ATF2-GFP) (Life Technologies). Assay reactions containing 50 mM Tris pH 7.5, 10 mM MgCl2, 1 mM EGTA, 0.01% Triton X-100, 1 mM DTT, 2.5% DMSO, 0.4 mM ATF2-GFP, 20 μM ATP and 0.25 nM ERK2 were set up in the presence of compound and allowed to proceed for 30 min at room temperature. Reactions were then stopped using TR-FRET dilution buffer (Life Technologies), 25 mM EDTA and 2 nM Tb-Anti-pATF2 (Thr71) (Life Technologies). After a further incubation period of at least 30 minutes, fluorescence was read on a Pherastar reader (Lanthascreen optic module; excitation 340 nm, emission 520 nm (channel A), 495 nm (channel B)). The ratio between A and B counts was used to calculate signal. IC50 values were calculated using a sigmoidal dose response equation (Prism GraphPad software, La Jolla, Calif., USA).
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 358.83, ALogP 2.67, HBA 5, HBD 2, PSA 76.14, QED 0.88
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]1CCCN1C(=O)[C@H](CO)NC(=O)c1c[nH]cn1)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: YWQKUMULEVVJQS-XCHNGYSSSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human neuropeptide Y2 receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 120 mins by liquid scintillation counting method
Measurement: EC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1902.29
Compound (SMILES): CC#C[C@@H](Cc1nnn[nH]1)c1ccc(OCc2ccc3sc(C(F)(F)F)c(-c4ccc(OCCOC)cc4C)c3c2)cc1
InChIKey: DJVBCZBYJKHFSI-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 assessed as increase in intracellular calcium flux by cell based FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 606.67, ALogP 7.36, HBA 7, HBD 1, PSA 82.15, QED 0.12
Compound (SMILES): COc1cc(-c2cc(=O)c3ccc(OCCCN4CCC(C)CC4)cc3o2)cc(OC)c1OC
InChIKey: SDIUTHYHEIBTNX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat brain AChE using acetylthiocholine iodide as substrate by spectroscopic method
Measurement: IC50 = 6.12 nM (pChEMBL 8.210000038146973)
Descriptors: MW 467.56, ALogP 4.99, HBA 7, HBD 0, PSA 70.37, QED 0.41
Compound (SMILES): O=C(O)CCc1ccc(OCc2c(C(F)(F)F)ccn2-c2ccc(F)cc2)cc1Cl
InChIKey: IGJDPIDKZDYLQL-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at recombinant human GPR120 short isoform expressed in HEK293 cells assessed as intracellular calcium flux measured for 300 secs at 1 sec time interval by Fluo-4 NW based FLIPR assay
Measurement: EC50 = 923 nM (pChEMBL 6.039999961853027)
Descriptors: MW 441.81, ALogP 5.88, HBA 3, HBD 1, PSA 51.46, QED 0.47
Compound (SMILES): C#CCNC(=O)COc1ccc(CCCO/N=c2\ccn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c(=O)[nH]2)cc1
InChIKey: MQUPXRUWVDVIKR-BRKWEVRTSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Agonist activity at human P2Y2 receptor expressed in 1321N1 cells assessed as [3H]-inositol phosphate accumulation measured after 90 mins by anion exchange chromatographic method
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 728.43, ALogP -1.27, HBA 15, HBD 8, PSA 307.22, QED 0.04
Compound (SMILES): CC(C)C1(C)NC(=O)c2sc(-c3ccncc3)cc2N1
InChIKey: SMJQHCKLPYGUNB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human Cdk2 (1 to 298 residues)/human N-terminal GST-tagged cyclinE (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate after 90 mins in presence of ATP by kinase-glo assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 287.39, ALogP 3.34, HBA 4, HBD 2, PSA 54.02, QED 0.89
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)oc4ccccc34)c12
InChIKey: VRWRLXQGMJQOAT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 424.46, ALogP 6.11, HBA 6, HBD 1, PSA 89.97, QED 0.37
Compound (SMILES): COC(=O)c1ccc(OC/C(C)=C/CC/C(C)=C/COC(C)=O)cc1O
InChIKey: LUQBXWITAMGSFV-SADFVUDUSA-N
Target: Alternative oxidase, mitochondrial (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: Q26710
Assay: Inhibition of recombinant Trypanosoma brucei brucei alternative oxidase using ubiquinol-1 as substrate incubated for 2 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 362.42, ALogP 3.79, HBA 6, HBD 1, PSA 82.06, QED 0.53
Compound (SMILES): N#CCC(=O)NNC(=S)Nc1ccc(Cl)c(Cl)c1
InChIKey: XKQJVBSDCOCZFV-UHFFFAOYSA-N
Target: Mediator of RNA polymerase II transcription subunit 15 (SINGLE PROTEIN), Candida glabrata (strain ATCC 2001 / CBS 138 / JCM 3761 / NBRC 0622 /NRRL Y-65) (Yeast) (Torulopsis glabrata)
UniProt: Q6FRS9
Assay: Binding affinity to Candida glabrata Gal11A KIX domain
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 303.17, ALogP 2.22, HBA 3, HBD 3, PSA 76.95, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(Cl)cc3c2-c2ccc(C3(C#N)CC3)cc2)CC1
InChIKey: MIVWUIQZCQTJER-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human ALDH1A1 using NAD+/propionaldehyde as substrate/cofactor preincubated for 15 mins followed by substrate/cofactor addition measured for 30 mins by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 495, ALogP 3.83, HBA 5, HBD 0, PSA 94.37, QED 0.55
Compound (SMILES): O=C(O)CCC(=O)N(CCC(F)(F)F)[C@H]1c2ccccc2N(C(=O)c2ccc(OC(F)(F)F)cc2)[C@H]2CCC[C@H]12
InChIKey: XRYNJLFHQQJJAU-PTLVVNQVSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 572.5, ALogP 6.1, HBA 4, HBD 1, PSA 87.15, QED 0.39
Compound (SMILES): Oc1ccc(/C=N/c2ccc(OCc3ccccc3)cc2)c(O)c1O
InChIKey: ROUYSAPMPURTBS-CIAFOILYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by fluorescence-based Amplex Red MAO assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 335.36, ALogP 4.13, HBA 5, HBD 3, PSA 82.28, QED 0.48
Compound (SMILES): Cc1ccccc1CNC(=O)c1sc(C)c2c1C[C@H]1[C@@H]2C1(C)C
InChIKey: ZBHRBCQKQTUZAR-RDJZCZTQSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 325.48, ALogP 4.59, HBA 2, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): COc1ccc(C(C(=O)Nc2ccc(C(C)(C)C)cc2)N(C)C(=O)c2ccco2)cc1
InChIKey: VMFBHJUCESVLNW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 420.51, ALogP 5.04, HBA 4, HBD 1, PSA 71.78, QED 0.61
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCN1CCN(C(C)=O)CC1
InChIKey: JIHSBBSQXFONQF-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 474.63, ALogP 2.12, HBA 7, HBD 2, PSA 83.89, QED 0.4
Compound (SMILES): N[C@@H](Cc1cc(-c2cc(O)ccc2O)c(Cl)c([N+](=O)[O-])c1)C(=O)O
InChIKey: XSAWTCPSWFHFII-NSHDSACASA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of [3H]AMPA from rat GluA2(R) receptor flip isoform expressed in sf9 insect cell membranes by TopCount method
Measurement: Ki = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 352.73, ALogP 2.28, HBA 6, HBD 4, PSA 146.92, QED 0.37
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2cccc(Br)c2)CC1)c1ccc(Cl)cc1
InChIKey: ZXKDLAOAADJQMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 473.82, ALogP 3.92, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccc2)c2cc(OC(F)(F)F)ccc2NC1=S
InChIKey: OEEDWKQJLVWJCZ-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 378.42, ALogP 5.2, HBA 3, HBD 1, PSA 33.62, QED 0.75
Compound (SMILES): CC1CC(=O)C2=C(C1)OC1=C(C(=O)CCC1)C2c1cc2ccccc2n1Cc1ccccc1
InChIKey: ABWIKUUQBMZAMK-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone-tagged ES2 from human recombinant ERalpha after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 16550 nM (pChEMBL 4.78000020980835)
Descriptors: MW 437.54, ALogP 6.06, HBA 4, HBD 0, PSA 48.3, QED 0.5
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3c(Cl)cccc32)c1
InChIKey: TYWUOWGOSPSFNP-FKAPRUDGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 626.01, ALogP 5.17, HBA 5, HBD 1, PSA 106.4, QED 0.38
Compound (SMILES): O=C(N1CCN(c2ncnc3[nH]cc(Br)c23)CC1)C1(c2ccc(Cl)c(Cl)c2)CCNCC1
InChIKey: MZYIZWRBIPCLLL-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using biotinylated-STK as substrate after 45 mins by HTRF assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 538.28, ALogP 4, HBA 5, HBD 2, PSA 77.15, QED 0.53
Compound (SMILES): CN1CCN(c2ccnc(CN(C)C3CCCc4cccnc43)c2)CC1
InChIKey: BAXHMTUVQQKBED-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.5, ALogP 2.74, HBA 5, HBD 0, PSA 35.5, QED 0.85
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCCNC)C2)c1
InChIKey: ZTHQDSYJEPZECE-DDAUYOFQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 527.68, ALogP 4.62, HBA 5, HBD 3, PSA 90.9, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCOCCOc2c(C)cc(C)cc2C)CC1.Cl.Cl
InChIKey: HIGGDBUSQHFDFQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperonee from recombinant human D2 receptor expressed in HEK293 cells cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 398.55, ALogP 3.84, HBA 5, HBD 0, PSA 34.17, QED 0.6
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2Br)CC1)c1ccccc1
InChIKey: RCAOCGLEJKBJEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 439.38, ALogP 3.27, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)Nc1ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c1N=C2
InChIKey: XOGZPGBQSIUGJT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet (unknown origin) using poly(Glu, Tyr)4:1 substrate and ATP incubated fro 60 mins by ELISA
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 568.57, ALogP 5.59, HBA 9, HBD 3, PSA 136.06, QED 0.21
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@@H]1c1ccccc1
InChIKey: GDQOEEGYQOGYPN-UYAOXDASSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 421.5, ALogP 2.36, HBA 6, HBD 1, PSA 84.4, QED 0.62
Compound (SMILES): COc1cccc(Cl)c1-c1ccc2[nH]c(=O)[nH]c2c1
InChIKey: QFOOBTGRDJXRDB-UHFFFAOYSA-N
Target: GRIA1/CACNG8 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXS5
Assay: Modulation of recombinant human GluA1 flop isoform/TARPgamma8 expressed in HEK293F cells assessed as blockade of glutamate-induced calcium flux by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 274.71, ALogP 3.19, HBA 2, HBD 2, PSA 57.88, QED 0.75
Compound (SMILES): Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NC(C)S(=O)(=O)[O-])C(=O)C(O)=C3C(C)C)/C(=C/NC(C)S(=O)(=O)[O-])C(=O)C(O)=C2C(C)C.[Na+].[Na+]
InChIKey: PECVIFKAWKDCRC-HQSYXYBLSA-L
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 3B gp41-induced cell-cell fusion between viral protein expressing human H9 cells and MT-2 target cells assessed as number of syncytia formation treated for 2 hrs measured after 6 hrs
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 732.83, ALogP 4.73, HBA 12, HBD 8, PSA 247.86, QED 0.13
Compound (SMILES): O=C(O)c1cccc(CN[C@H](Cc2ccccc2)C(=O)NO)c1
InChIKey: UJJWXOORPFWWOY-OAHLLOKOSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 314.34, ALogP 1.59, HBA 4, HBD 4, PSA 98.66, QED 0.46
Compound (SMILES): CC1CCC(N(C)C(=O)c2ccc3c(c2)N(C2CC2)C(C)C(=O)N3C)CC1
InChIKey: YSACDDKYMFNXLF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 369.51, ALogP 3.67, HBA 3, HBD 0, PSA 43.86, QED 0.82
Compound (SMILES): O=C(NCC(Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)c1cc(C(F)(F)F)ccn1
InChIKey: XIOJQBVKDSTRPK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 at holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 475.43, ALogP 3.83, HBA 4, HBD 2, PSA 65.46, QED 0.62
Compound (SMILES): CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)[C@@H]3CC[C@H](NC)C3)C2)c1
InChIKey: FSZQGXXDUQSWMB-XWJZKXARSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 570.17, ALogP 5.52, HBA 5, HBD 3, PSA 90.9, QED 0.33
Compound (SMILES): COc1ccc(/C=N/c2n[nH]c(=S)s2)cc1
InChIKey: AFEYMDSMUAWPOK-IZZDOVSWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 41730 nM (pChEMBL 4.380000114440918)
Descriptors: MW 251.34, ALogP 2.96, HBA 5, HBD 1, PSA 50.27, QED 0.67
Compound (SMILES): COCC(C)Oc1cc(Oc2ccc(S(C)(=O)=O)cc2)cc(C(=O)Nc2nc3c(s2)CN(c2ccccc2)CC3)c1
InChIKey: IITLATQBSNABSG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 593.73, ALogP 5.57, HBA 9, HBD 1, PSA 107.06, QED 0.25
Compound (SMILES): CC(C)[C@@H]1COC(Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C(c2cc(Cl)cc(Cl)c2)N1
InChIKey: HTIXSNQIUNOXMW-DZIBYMRMSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 565.45, ALogP 5.01, HBA 8, HBD 2, PSA 102.44, QED 0.42
Compound (SMILES): COc1ncc(-c2ccc3ncc(C(=O)NCCCN4CCOCC4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: GNRMZIZVRFJSOD-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate by HTRF colorimetric assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 586.62, ALogP 2.94, HBA 9, HBD 2, PSA 127.16, QED 0.27
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\[C@@H](C)/C=C\CCCC(=O)NCCO
InChIKey: DYIIIMYTCWNUID-AHAZDQFESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes in absence of FAAH inhibitor PMSF by radioligand binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 361.57, ALogP 5.49, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): C=CC(=O)N[C@@H]1Cn2c(c(-c3ccc(C(=O)N[C@@H](C)c4ccccn4)cc3)c3c(N)ncnc32)C1=C
InChIKey: YXKFOVZJLJKXKT-OXJNMPFZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 479.54, ALogP 3.26, HBA 7, HBD 3, PSA 127.82, QED 0.36
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: IMZRMICAUVSFLL-KSJBZNBFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as increase in calcium flux after 60 to 120 mins by fluo-4 dye based FLIPR assay
Measurement: EC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 724.86, ALogP -2.18, HBA 11, HBD 9, PSA 295, QED 0.12
Compound (SMILES): CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](OC(=O)CC(=O)O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: VMPUMLROAZFJLO-OLAZPVKVSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of recombinant AMPKalpha2beta1gamma1 (unknown origin) expressed in Escherichia coli BL21 in presence of CaMKKbeta (unknown origin) incubated for 45 mins in presence of substrate-1 peptide and ATP by HTRF assay
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1033.21