lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H]([C@H](O)CCNc1ccccc1)[C@@H](O)c1cc(O)cc(O)c1
InChIKey: QQLSCRPXUOONIJ-NJYVYQBISA-N
Target: L-2,3-diaminopropanoate--citrate ligase (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325 / PS 47)
UniProt: Q2G1M9
Assay: Inhibition of Staphylococcus aureus SbnE incubated for 1 hr by malachite green staining based microplate reader analysis
Measurement: IC50 = 18230 nM (pChEMBL 4.739999771118164)
Descriptors: MW 359.47, ALogP 3.66, HBA 5, HBD 5, PSA 92.95, QED 0.47
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)C#CC(C)(C)O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: UFETWAJPYXCBCW-ACXKHFGCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 517.63, ALogP 5.47, HBA 4, HBD 2, PSA 82.53, QED 0.32
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(NCc2cn(Cc3ccc(Oc4ccccc4)c(O)c3)nn2)c2nonc12
InChIKey: SLJHFUORNVKXEA-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WGR1
Assay: Inhibition of his6-tagged Mycobacterium tuberculosis InhA using trans-2-dodecenoyl-coenzyme as substrate in presence of NADPH
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 521.56, ALogP 3.22, HBA 11, HBD 2, PSA 148.5, QED 0.3
Compound (SMILES): CN1C2(CCN(c3ccncc3)CC2)CN2C(=O)CN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC21CO
InChIKey: QBAQFVXBKCWKDJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 556.09, ALogP 2.39, HBA 7, HBD 1, PSA 97.29, QED 0.53
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCC1CCCC1
InChIKey: WLMLCXDFQDGVDT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 589.72, ALogP 6.4, HBA 9, HBD 1, PSA 125.42, QED 0.22
Compound (SMILES): C[C@H](Nc1nccc(N2CCCC2=O)n1)c1ccc(Oc2ccccc2)cc1
InChIKey: VOOGTNMRUFZMDU-INIZCTEOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of human IDH1 R132H mutant
Measurement: IC50 = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 374.44, ALogP 4.57, HBA 5, HBD 1, PSA 67.35, QED 0.68
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4cc(F)cc(F)c4)c3c2)[nH]n1)NO
InChIKey: HPKLKHFIRQCIST-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by filter-binding method relative to control
Measurement: IC50 = 31.4 nM (pChEMBL 7.5)
Descriptors: MW 482.49, ALogP 4.15, HBA 6, HBD 4, PSA 124.93, QED 0.15
Compound (SMILES): O=C(NCCn1[se]c2ccccc2c1=O)c1ccccc1Nc1cccc(C(F)(F)F)c1
InChIKey: UODPOGBVIHUCJL-UHFFFAOYSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Rattus norvegicus
UniProt: O89049
Assay: Inhibition of rat TrxR1 using DTNB as substrate preincubated for 15 mins followed by substrate addition and measured for 20 mins by colorimetric method
Measurement: EC50 = 24800 nM (pChEMBL 4.610000133514404)
Descriptors: MW 504.37
Compound (SMILES): Nc1cnn2ccc(N3CCC(O)CC3)nc12
InChIKey: JGKUPNLZOPIVNF-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 233.28, ALogP 0.27, HBA 6, HBD 2, PSA 79.68, QED 0.74
Compound (SMILES): Fc1ccc(Cn2cc(CNC3CCCCCC3)nn2)cc1
InChIKey: BUSKLBGDXQVOQG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 1 min for 20 mins by spectrophotometric analysis
Measurement: IC50 = 1824 nM (pChEMBL 5.739999771118164)
Descriptors: MW 302.4, ALogP 3.28, HBA 4, HBD 1, PSA 42.74, QED 0.86
Compound (SMILES): CN(C)c1ccc(Nc2c3ccccc3nc3ccc(Cl)cc23)cc1
InChIKey: IXQPLVCAAGRTJC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 347.85, ALogP 5.85, HBA 3, HBD 1, PSA 28.16, QED 0.47
Compound (SMILES): COc1cc(CN(CCCCc2ccccc2)C(=O)NC2(C(=O)O)CCCCC2)cc(OC)c1C
InChIKey: QSSIAPHRYYXOGU-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor stably expressed in rat RH7777 cells assessed as reduction in LPA-induced intracellular Ca2+ concentration preincubated for 30 mins followed by LPA addition measured by Fluo-4 probe based fluorescence assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 482.62, ALogP 5.33, HBA 4, HBD 2, PSA 88.1, QED 0.42
Compound (SMILES): CC(C)CN(c1ccc(-c2cccc(C3(C(=O)O)CC3)c2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: VDSIZKJMFWJYEQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR LBD (unknown origin) using fluorescein-SRC2-2 as substrate incubated for 3 hrs by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.46, ALogP 6.63, HBA 3, HBD 1, PSA 74.68, QED 0.36
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnnc3-c3cc(OC)c(OC)c(OC)c3)cc1)CC2
InChIKey: ODFXQKOIGUTYDL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 531.61, ALogP 3.97, HBA 10, HBD 0, PSA 92.99, QED 0.3
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cc2)nc(-c2ncccn2)nc1OCCC(C)C
InChIKey: BHKFDSDRONRERT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 535.63, ALogP 5.27, HBA 9, HBD 1, PSA 125.42, QED 0.27
Compound (SMILES): Nc1nc(Cl)c2ccn(Cc3ccc(-c4noc(C(F)(F)F)n4)cc3F)c2n1
InChIKey: AMODCVWSCAMNGK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 45400 nM (pChEMBL 4.340000152587891)
Descriptors: MW 412.73, ALogP 3.92, HBA 7, HBD 1, PSA 95.65, QED 0.4
Compound (SMILES): CC1CCN2c3nc(ccc3C(=O)NC2(C)C)-n2c(=O)[nH]c3nccc(c32)O1
InChIKey: VWMGVMIQUFQRRV-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of ATP at Km
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 380.41, ALogP 1.57, HBA 7, HBD 2, PSA 105.14, QED 0.61
Compound (SMILES): Cc1cccc(-c2nc3ccccc3c(=S)[nH]2)c1
InChIKey: LGYAVGGFXVBCHT-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Partial agonist activity at human CAR LBD (151 to 349 residues) expressed in HepG2 cells coexpressed with pGL5-luc luciferase measured after 1 to 4 hrs by LanthaScreen TR-FRET assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 252.34, ALogP 4.27, HBA 2, HBD 1, PSA 28.68, QED 0.66
Compound (SMILES): Cn1cccc1-c1cc2c(Nc3ccc4scnc4c3)ncnc2cc1-c1cccc(CO)c1
InChIKey: UMLPCOVOJFEKRE-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.57, ALogP 6.15, HBA 7, HBD 2, PSA 75.86, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(Nc3ccc(F)cc3)c3c4c(sc3n2)CCCC4)cc1
InChIKey: UPGVNVLZVMZHFR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 7180 nM (pChEMBL 5.139999866485596)
Descriptors: MW 420.47, ALogP 6.03, HBA 6, HBD 1, PSA 80.95, QED 0.32
Compound (SMILES): N=C(N)c1ccc2cc(OC(=O)c3cc4cc(Br)ccc4oc3=O)ccc2c1
InChIKey: JGBKESBUYUNPNF-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of beta-FXIIa in human plasma using S-2302 as substrate incubated for 10 mins by chromogenic assay
Measurement: Ki = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 437.25, ALogP 4.21, HBA 5, HBD 2, PSA 106.38, QED 0.16
Compound (SMILES): CN(C)CCCOc1ccc2c(c1)CN(C(=O)c1cc(C(=O)N3Cc4cccc(F)c4C3)ccc1O)C2
InChIKey: FQQFZYBBJPQLHT-UHFFFAOYSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Binding affinity to TRAP1 (unknown origin) assessed as dissociation constant incubated for 24 hrs by fluorescence polarization assay
Measurement: Kd = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 503.57, ALogP 4.17, HBA 5, HBD 1, PSA 73.32, QED 0.49
Compound (SMILES): Nc1nc(Cl)c2ncn(Cc3ccc(NC(=O)CS)cc3)c2n1
InChIKey: KUEJXGYPNGKIRG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 348.82, ALogP 1.98, HBA 7, HBD 3, PSA 98.72, QED 0.49
Compound (SMILES): COc1cc(-c2n[nH]c3ncc(-c4cccc(O)c4)cc23)cc(OC)c1OC
InChIKey: AQPGSKXVUOGJPP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human ABL1 in presence of ATP by microplate reader analysis
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 377.4, ALogP 4.02, HBA 6, HBD 2, PSA 89.49, QED 0.55
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3O)n(-c3ccccc3)n2)c(O)c1
InChIKey: NXPHVABOOLKIFL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.39, ALogP 4.02, HBA 6, HBD 2, PSA 80.4, QED 0.58
Compound (SMILES): CN1c2ccc(NCc3ccc(C(=O)Nc4ccccc4N)cc3)cc2C(=O)N2CCc3c([nH]c4ccccc34)[C@H]21
InChIKey: HIZHUDPBZOJZPE-YTTGMZPUSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 542.64, ALogP 5.76, HBA 5, HBD 4, PSA 106.49, QED 0.21
Compound (SMILES): COc1ccccc1Oc1c(NS(C)(=O)=O)nc(-c2ncccn2)nc1OCCC(C)C
InChIKey: YXFGTVYULLXKKL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 459.53, ALogP 3.53, HBA 9, HBD 1, PSA 125.42, QED 0.48
Compound (SMILES): CCOC(=O)CCCCCCn1cc(-c2ccc(Cn3ccc(=O)[nH]c3=O)cc2)nn1
InChIKey: GRZJHSYAMIXFJO-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 425.49, ALogP 2.36, HBA 8, HBD 1, PSA 111.87, QED 0.37
Compound (SMILES): C=CC(=O)N1CCN(C(CC)c2ccc([C@H](C)Nc3nccc(N4CCOC4=O)n3)cc2)CC1
InChIKey: VLZWVMXOKOOBSV-YMXDCFFPSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Biochemical Assay: IDH1 mutant (R132H and R132C) and IDH2 mutant (R140Q and R172K) proteins containing N-terminal His-tag are expressed in E. coli and purified using nickel affinity chromatography by methods commonly used and well known to those skilled in the art. The enzyme assays are carried out in V-bottom 96 well polypropylene plates containing 100 mM Tris-HCl buffer, 1 mM DTT, 0.005% TRITON X-100, 120 mM NaCl. For IDH1 R132H, α-ketoglutarate, NADPH and MnCl2 are included at final concentrations of 300 μM, 2.5 μM and 300 μM respectively. For IDH1 R132C, α-ketoglutarate, NADPH and MnCl2 are included at final concentrations of 100 μM, 10 μM and 100 μM respectively. For IDH2 R172K, α-ketoglutarate, NADPH, and MnCl2 are included at final concentrations of 150 μM, 10 μM and 150 μM respectively. For IDH2 R140Q, α-ketoglutarate, NADPH, and MnCl2 are included at final concentrations of 300 μM, 10 μM, and 100 μM respectively. Final pH=7.0. Test compound, dissolved in DMSO stock, is diluted in the reaction mixture at a final DMSO concentration of 4%. Compounds are tested in dose-response format. The assay is started by addition of enzyme. Enzymes are used at the following final concentrations: IDH1 R132H, 2 nM; IDH1 R132C, 0.5 nM; IDH2 R172K, 1.2 nM; IDH2 R140Q, 1.2 nM and the assay is allowed to continue for the following times: 40 minutes for IDH-1R132C, 60 minutes for IDH-1HR132H and 50 minutes for the IDH-2172K and IDH-2R140Q enzymes. The reaction is quenched by adding ACN (50:50) containing d5-3HG as an internal standard for mass spectrometry analysis and quantitation of reaction product.
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 464.57, ALogP 3.39, HBA 7, HBD 1, PSA 90.9, QED 0.6
Compound (SMILES): CNC(=O)O[C@H]1CC[C@](CNC(=O)c2ccccc2OC)(c2cccs2)CC1
InChIKey: IMHXLTLXQHNHIU-WEHONNDLSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in mouse LTK- cells by manual patch clamp electrophysiological recording
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 402.52, ALogP 3.72, HBA 5, HBD 2, PSA 76.66, QED 0.77
Compound (SMILES): O=C(O)CC[C@H](NC(=O)Cc1ccc(Br)cc1)C(=O)NCc1ccc(Cl)c(Cl)c1
InChIKey: OBFKSNPUAUVWTM-KRWDZBQOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) by fluorescence based assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 502.19, ALogP 3.96, HBA 3, HBD 3, PSA 95.5, QED 0.48
Compound (SMILES): c1csc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)c1
InChIKey: CKZNIIZTVZQXIP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 360.47, ALogP 5.71, HBA 6, HBD 1, PSA 50.7, QED 0.45
Compound (SMILES): COc1cc(CN(CCCCc2ccccc2)C(=O)NC2(C(=O)O)CC(F)(F)C2)cc(OC)c1C
InChIKey: AOMYCYUNRGAILP-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor stably expressed in rat RH7777 cells assessed as reduction in LPA-induced intracellular Ca2+ concentration preincubated for 30 mins followed by LPA addition measured by Fluo-4 probe based fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 490.55, ALogP 4.8, HBA 4, HBD 2, PSA 88.1, QED 0.44
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2ccc3c(c2)OC2(CCCCC2)N(Cc2ccccc2)C3=O)cc1
InChIKey: XNWBLKSDRGRRNA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant Cannabinoid receptor 2 by GTPgammaS binding assay
Measurement: EC50 = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 493.58, ALogP 5.16, HBA 6, HBD 0, PSA 82.14, QED 0.44
Compound (SMILES): O=C(NO)[C@@H](Cc1ccccc1)n1nnc(-c2ccccc2)c1C#CC1CC1
InChIKey: WQUMCIJBZDIUPT-HXUWFJFHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Ac-Leu-Gly-Lys(Ac)-AMC as substrate pre-incubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 372.43, ALogP 3, HBA 5, HBD 2, PSA 80.04, QED 0.41
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccc(Cl)cc3O)nc2-c2ccc(Cl)cc2O)cc1
InChIKey: GAKYCRNNELMBPK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.33, ALogP 3.97, HBA 7, HBD 3, PSA 131.33, QED 0.41
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@H]2Cc3c([nH]c4ccccc34)[C@H](C3CCCC3)N2)cc1
InChIKey: WSYDKNXHXSELKW-YADHBBJMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) expressed in baculovirus infected in Sf9 cells using RHKKAc as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 432.52, ALogP 3.35, HBA 4, HBD 5, PSA 106.25, QED 0.31
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(Br)c1
InChIKey: MEUQVIATKQSEIN-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of recombinant human KAT6A catalytic domain using [3H]-acetyl-coA as substrate pretreated with compound for 20 mins followed by substrate addition and measured after 4 hrs by liquid scintillation counter analysis
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 404.29, ALogP 3.76, HBA 3, HBD 1, PSA 63.24, QED 0.66
Compound (SMILES): CC(=O)Nc1cnn2cccnc12
InChIKey: UTYQPZJGPLTKEO-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 176.18, ALogP 0.69, HBA 4, HBD 1, PSA 59.29, QED 0.69
Compound (SMILES): NC(=O)c1cccc2[nH]c(NC(=O)c3cccc(C(=O)N4CCC(Nc5ncc(Cl)cn5)CC4)c3)nc12
InChIKey: VVVYIXNVAPSYSE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) in presence of ATP by kinase-glo plus luminescent assay
Measurement: IC50 = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 518.97, ALogP 3.07, HBA 7, HBD 4, PSA 158.99, QED 0.3
Compound (SMILES): CC1CCCOc2ccnc3[nH]c(=O)n(c23)-c2nc(c(C(N)=O)cc2-c2ncc[nH]2)O1
InChIKey: HTLCUINLPKLTDS-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of ATP at Km
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 421.42, ALogP 1.54, HBA 8, HBD 3, PSA 153.8, QED 0.44
Compound (SMILES): COc1cc2c(cc1OCc1ccc(C(=O)Nc3ccccc3N)cc1)CC[C@@H]1[C@H]3CC[C@@H](O)[C@]3(C)CC[C@@H]21
InChIKey: RURFTJVUUIVVFR-LRLNDGSOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 526.68, ALogP 6.33, HBA 5, HBD 3, PSA 93.81, QED 0.33
Compound (SMILES): FC(F)(F)c1ncccc1Sc1cnc2[nH]c(N3CCC4CCC(C3)N4)nc2n1
InChIKey: YGXMTOYLDGGBIJ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 421.45, ALogP 3.25, HBA 7, HBD 2, PSA 82.62, QED 0.67
Compound (SMILES): CN1CC(Oc2nc3c(cc2C(=O)Nc2cccc(-c4cnn(C)c4)n2)CC(C)(C)O3)C1
InChIKey: RENUOGZBYLWEEM-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 434.5, ALogP 2.54, HBA 8, HBD 1, PSA 94.4, QED 0.66
Compound (SMILES): C=CS(=O)(=O)Nc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1
InChIKey: HQEKPBMLTLWKBA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged recombinant human EGFR (668 to end residues) expressed in baculovirus infected Sf9 cells incubated for 1 hrs in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 474.54, ALogP 3.31, HBA 9, HBD 2, PSA 120.9, QED 0.36
Compound (SMILES): COc1cc2nc(-c3ccccc3)n(-c3nnc(-c4ccc(Cl)cc4)s3)c(=O)c2cc1OC
InChIKey: MQSQGRGQBZVPBS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR-2 using biotinylated synthetic peptide biotin-aminohexyl-EEEEYFELVAKKKK-NH2 as substrate pre-incubated for 30 mins and measured after 30 mins by FRET assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 476.95, ALogP 5.24, HBA 8, HBD 0, PSA 79.13, QED 0.34
Compound (SMILES): CCC(c1cc(OC)c(C)c(OC)c1)N(CCCCc1ccccc1)C(=O)NC1(C(=O)O)CC(F)(F)C1
InChIKey: KEPASESSFZRJFO-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor stably expressed in rat RH7777 cells assessed as reduction in LPA-induced intracellular Ca2+ concentration preincubated for 30 mins followed by LPA addition measured by Fluo-4 probe based fluorescence assay
Measurement: IC50 = 30.1 nM (pChEMBL 7.519999980926514)
Descriptors: MW 518.6, ALogP 5.75, HBA 4, HBD 2, PSA 88.1, QED 0.35
Compound (SMILES): O=C(Nc1ccc2c(ccn2Cc2cccc(F)c2)c1)c1cnccn1
InChIKey: SXEIVUHDYGGBHR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in insect cells incubated for 15 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 346.37, ALogP 3.87, HBA 4, HBD 1, PSA 59.81, QED 0.61
Compound (SMILES): COc1cccc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)n1
InChIKey: HGFINDJMAKKKHN-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 385.45, ALogP 5.05, HBA 7, HBD 1, PSA 72.82, QED 0.47
Compound (SMILES): CN1C(=O)/C(=N\NC(=O)C2CCCN(CC(=O)Nc3ccc(S(N)(=O)=O)cc3)C2)c2ccccc21
InChIKey: XANAPOCLCOSTOI-QLYXXIJNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 498.57, ALogP 0.48, HBA 7, HBD 3, PSA 154.27, QED 0.49
Compound (SMILES): Cn1cnc(S(=O)(=O)Oc2ccc3c(c2)OC2(CCCCC2)N(Cc2ccccc2)C3=O)c1
InChIKey: FEZDRTKXUWFRIW-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant Cannabinoid receptor 2 by GTPgammaS binding assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 467.55, ALogP 3.88, HBA 7, HBD 0, PSA 90.73, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc([Se]Cc2ccc(C(=O)N(c3ccccc3)C3CCN(CCc4ccccc4)CC3)cc2)cc1
InChIKey: JJDJTTRLNHZDIK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by stop-flow method
Measurement: Ki = 847.6 nM (pChEMBL 6.070000171661377)
Descriptors: MW 632.69
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc2ccccc2c1)c1ccccc1F
InChIKey: IQEGCGUYNMWYSV-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of recombinant human KAT6A catalytic domain using [3H]-acetyl-coA as substrate pretreated with compound for 20 mins followed by substrate addition and measured after 4 hrs by liquid scintillation counter analysis
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 343.38, ALogP 3.14, HBA 3, HBD 1, PSA 63.24, QED 0.72
Compound (SMILES): COc1cc([C@@H](C)N(CCCc2ccccc2)C(=O)NC2(C(=O)O)CC(F)(F)C2)cc(OC)c1C
InChIKey: BRGGXXOZGQTJKP-GOSISDBHSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor stably expressed in rat RH7777 cells assessed as reduction in LPA-induced intracellular Ca2+ concentration preincubated for 30 mins followed by LPA addition measured by Fluo-4 probe based fluorescence assay
Measurement: IC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 490.55, ALogP 4.97, HBA 4, HBD 2, PSA 88.1, QED 0.49
Compound (SMILES): Cc1ccc2c(Nc3ccc(N(C)C)cc3)c3ccc(C)c(C)c3nc2c1
InChIKey: QPQXXCUFQRHKFR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 355.49, ALogP 6.12, HBA 3, HBD 1, PSA 28.16, QED 0.45
Compound (SMILES): Cc1cscc1-c1ccc2ncnc(Nc3ccc4scnc4c3)c2c1
InChIKey: URQQIGKVUGSADK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 374.49, ALogP 6.02, HBA 6, HBD 1, PSA 50.7, QED 0.42
Compound (SMILES): NC1CCN(c2nc3nc(Sc4cccnc4C(F)(F)F)cnc3[nH]2)C1
InChIKey: DBWPDGVSAGVHNU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 2616 nM (pChEMBL 5.579999923706055)
Descriptors: MW 381.39, ALogP 2.46, HBA 7, HBD 2, PSA 96.61, QED 0.72
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)C1=CC(=O)CC1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: YVCGYHDGHNHKKK-YNBNEFOKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 515.61, ALogP 5.99, HBA 4, HBD 1, PSA 79.37, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc3c(c2)OC(C)(C)N(Cc2ccc(F)cc2)C3=O)cc1
InChIKey: RDCDFXNTJYTRNH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant Cannabinoid receptor 2 by GTPgammaS binding assay
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 455.51, ALogP 4.67, HBA 5, HBD 0, PSA 72.91, QED 0.52
Compound (SMILES): O=c1[nH]c2nccc3c2n1-c1cccc(n1)OCCCCO3
InChIKey: NJWZVHYJFAASMX-UHFFFAOYSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKC theta (unknown origin) in presence of ATP at Km
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 298.3, ALogP 1.66, HBA 6, HBD 1, PSA 82.03, QED 0.68
Compound (SMILES): COC[C@@H](NC(=O)C1CCC(F)(F)CC1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: WXNDVGLKVSXBHK-FGZHOGPDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 530.57, ALogP 1.95, HBA 6, HBD 3, PSA 126.49, QED 0.36
Compound (SMILES): CN(C)c1cnn2ccc(N3CCCCC3)nc12
InChIKey: BFEJGGUOPMWIEO-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of recombinant human nSMase2 using SM as substrate incubated for 1 hr by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 245.33, ALogP 1.79, HBA 5, HBD 0, PSA 36.67, QED 0.81
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)N1[C@H]2CC[C@@H]([C@H]1c1ccc(C(F)(F)F)cc1)[C@@H](O)C2
InChIKey: POFWBCMHDKEJDR-WZGPROSRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 using dextrometorphan as substrate by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.89, ALogP 4.63, HBA 3, HBD 1, PSA 57.61, QED 0.75
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc(-c2ccc3ncn(C4CCCC4)c3c2)[nH]n1)NO
InChIKey: FLVRTLIFEXOAQK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by filter-binding method relative to control
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 424.51, ALogP 3.94, HBA 6, HBD 4, PSA 124.93, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCC(C(=O)NNC(=S)Nc3cccc(F)c3)CC2)cc1
InChIKey: IPSJJFTUWHCQFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 479.56, ALogP 1.34, HBA 5, HBD 4, PSA 133.63, QED 0.38
Compound (SMILES): C[C@H](NC(=O)C(c1cccnc1)N(C(=O)C#CC1CC1)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: OCBIGHDEZLLIIQ-RUBXLXHKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 499.61, ALogP 6.11, HBA 3, HBD 1, PSA 62.3, QED 0.31
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(C3CC3)n21
InChIKey: HXIMIFDXVHRGTM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 458.5, ALogP 3.34, HBA 6, HBD 1, PSA 96.77, QED 0.51
Compound (SMILES): COc1ccc(NC(=O)COc2ccc(N3C(=O)CSC3c3ccccc3)cc2)cc1
InChIKey: DXXMSZOJVSSAQM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 434.52, ALogP 4.49, HBA 5, HBD 1, PSA 67.87, QED 0.59
Compound (SMILES): O=C(CNC(=O)C1CCC(F)(F)CC1)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)C(=O)NCc1ccccn1
InChIKey: PFSTYEJAMIGWSI-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 555.41, ALogP 3.24, HBA 5, HBD 3, PSA 117.26, QED 0.39
Compound (SMILES): FC(F)(F)c1ncccc1Sc1cnc2[nH]c(NCC3CCNC3)nc2n1
InChIKey: ANSSNGAGSHAKFH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 1074 nM (pChEMBL 5.96999979019165)
Descriptors: MW 395.41, ALogP 2.94, HBA 7, HBD 3, PSA 91.41, QED 0.61
Compound (SMILES): COC(=O)c1ccc(CCCCn2cc(Cn3ccc(N)nc3=O)nn2)cc1
InChIKey: PKIOTFFUQPZFMB-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 382.42, ALogP 1.27, HBA 9, HBD 1, PSA 117.92, QED 0.46
Compound (SMILES): FC(F)(F)c1ncccc1Sc1cnc2[nH]c(NC[C@H]3CN[C@@H](c4ccccc4)C3)nc2n1
InChIKey: RZNLHKIZYUAZEQ-UKRRQHHQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 717 nM (pChEMBL 6.139999866485596)
Descriptors: MW 471.51, ALogP 4.68, HBA 7, HBD 3, PSA 91.41, QED 0.38
Compound (SMILES): CCc1cccc2c(Nc3ccc(N(C)C)cc3)c3ccccc3nc12
InChIKey: USFGWCFORDUNMJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 341.46, ALogP 5.76, HBA 3, HBD 1, PSA 28.16, QED 0.48
Compound (SMILES): COc1ccc2oc(=O)c(C(=O)Oc3ccc4cc(C(=N)N)ccc4c3)cc2c1
InChIKey: XMCBAJORGVQLDN-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of beta-FXIIa in human plasma using S-2302 as substrate incubated for 10 mins by chromogenic assay
Measurement: Ki = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 388.38, ALogP 3.46, HBA 6, HBD 2, PSA 115.61, QED 0.18
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)c3cc4c(nc3O)OC(C)(C)C4)n2)cn1
InChIKey: OLOFOTRUTYUWBC-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) using FAM-labeled peptide as substrate incubated for 10 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 365.39, ALogP 2.55, HBA 7, HBD 2, PSA 102.16, QED 0.74
Compound (SMILES): COc1ccc2c3c([nH]c2c1)[C@H](CC(C)C)N1C(=O)[C@H](CCC(=O)Nc2ccccc2)NC(=O)[C@@H]1C3
InChIKey: DEOFBAXNJMYGHH-XWGVYQGASA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 in human A549 cells assessed as increase in PPIX level preincubated for ALA for 4 hrs followed by compound addition and measured after 2 hrs by UPLC-QTOFMS analysis
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 488.59, ALogP 3.93, HBA 4, HBD 3, PSA 103.53, QED 0.47
Compound (SMILES): CN1C(=O)C(C(=O)Nc2ncc(Cc3ccccc3)s2)CCc2ccccc21
InChIKey: OEZMFNLTXDTJOC-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 assessed as inhibition constant by ADP-Glo Kinase assay
Measurement: Ki = 1.905 nM (pChEMBL 8.720000267028809)
Descriptors: MW 391.5, ALogP 3.9, HBA 4, HBD 1, PSA 62.3, QED 0.69
Compound (SMILES): CC(C)[C@@H](NC(=O)C1CCC(F)(F)CC1)C(=O)N[C@H](Cc1ccccc1)C(=O)C(=O)NCc1ccccn1
InChIKey: UKUREEPCLFOLNG-DHIUTWEWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease by FRET assay
Measurement: IC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 528.6, ALogP 2.96, HBA 5, HBD 3, PSA 117.26, QED 0.39
Compound (SMILES): CCSC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCCC4)C4CCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ZQZXMTBGWGRXRW-YZSDQEEOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 506.12, ALogP 4.68, HBA 8, HBD 3, PSA 96.09, QED 0.45
Compound (SMILES): CC(C)C#CC(=O)N(c1ccc(-c2ccccc2)cc1)C(C(=O)N[C@@H](C)c1ccccc1)c1cccnc1
InChIKey: GYXQTUSNDOTSJX-HKIGIVDHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of MPro of SARS CoV-2 BetaCoV/Wuhan/WIV04/2019 preincubated for 30 mins followed by substrate addition measured for 1 hr by FRET assay
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 501.63, ALogP 6.36, HBA 3, HBD 1, PSA 62.3, QED 0.3
Compound (SMILES): O=C(CCCCCC(=O)Nc1cc(-c2ccc3ncn(Cc4cccc(Cl)c4)c3c2)[nH]n1)NO
InChIKey: LUQKCRWQTHNCRL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human FLT3 ITD mutant using EAIYAAPFAKKK as substrate preincubated for 20 mins followed by 33P-ATP addition and measured after 120 mins by filter-binding method relative to control
Measurement: IC50 = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 480.96, ALogP 4.52, HBA 6, HBD 4, PSA 124.93, QED 0.15
Compound (SMILES): CCOC(=O)CCCCn1cc(Cn2cnc(N)nc2=O)nn1
InChIKey: CRBRAKICWHHIRM-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 321.34, ALogP -0.41, HBA 10, HBD 1, PSA 130.81, QED 0.51
Compound (SMILES): COc1ccccc1C(=O)NCC1(c2ccsc2)CCC(=O)CC1
InChIKey: PVPJCIDBNKSRRA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22001
Assay: Inhibition of human Kv1.3 expressed in mouse LTK- cells by manual patch clamp electrophysiological recording
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 343.45, ALogP 3.57, HBA 4, HBD 1, PSA 55.4, QED 0.9
Compound (SMILES): NC(=O)c1cccc2[nH]c(NC(=O)c3cccc(C(=O)N4CCC(Nc5ncc(C(F)(F)F)cn5)CC4)c3)nc12
InChIKey: VQPODCQNXLPCBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) in presence of ATP by kinase-glo plus luminescent assay
Measurement: IC50 = 269 nM (pChEMBL 6.570000171661377)
Descriptors: MW 552.52, ALogP 3.44, HBA 7, HBD 4, PSA 158.99, QED 0.29
Compound (SMILES): Cc1ccc2nc3ccccc3c(Nc3ccc(N(C)C)cc3)c2c1
InChIKey: NQWSUGPMHRYYIT-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 327.43, ALogP 5.51, HBA 3, HBD 1, PSA 28.16, QED 0.5
Compound (SMILES): Cc1ccc2c(Nc3ccc(N(C)C)cc3)c3cc(F)c(F)cc3nc2c1C
InChIKey: FVIRWSJWFJRAAM-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 ( unknown origin) expressed in Escherichia coli BL21 (DE3) cells using H3K4me2 peptide as substrate incubated for 30 mins in presence of FAD by fluorescence microplate reader analysis
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 377.44, ALogP 6.09, HBA 3, HBD 1, PSA 28.16, QED 0.44
Compound (SMILES): Cn1cnc(-c2ccc3ncnc(Nc4ccc5scnc5c4)c3c2)c1
InChIKey: LSXCRNMLNPTLQQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 358.43, ALogP 4.38, HBA 7, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): O=C1CN[C@H](Cc2cc3ccccc3[nH]2)C(=O)N1
InChIKey: SJZZJVUINDAWJS-LLVKDONJSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using fluorogenic HDAC substrate class 2A preincubated for 30 mins followed by substrate addition and measured after 15 mins by fluorogenic assay
Measurement: IC50 = 51.11 nM (pChEMBL 7.289999961853027)
Descriptors: MW 243.27, ALogP 0.33, HBA 3, HBD 3, PSA 73.99, QED 0.67
Compound (SMILES): Nc1nc(Cl)c2ccn(Cc3ccc(CC(=O)NO)cc3)c2n1
InChIKey: MZTDXVZOZWLBBH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using RHKK-Ac-AMC as substrate
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 331.76, ALogP 1.76, HBA 6, HBD 3, PSA 106.06, QED 0.38
Compound (SMILES): CC(C)CN(c1ccc(-c2ccc(C(=O)O)cc2)cc1)S(=O)(=O)c1c(Cl)cccc1Cl
InChIKey: CFVDODQRBRPWLM-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR LBD (unknown origin) using fluorescein-SRC2-2 as substrate incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 478.4, ALogP 6.21, HBA 3, HBD 1, PSA 74.68, QED 0.44
Compound (SMILES): CSC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: MVXQUGZXCXZXGN-NQWXTVAOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells assessed as inhibition constant incubated for 1 hr
Measurement: Ki = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 435.98, ALogP 2.73, HBA 8, HBD 3, PSA 96.09, QED 0.58
Compound (SMILES): Cn1cc(C2=C(c3c[nH]c4cc(Cl)ccc34)C(=O)NC2=O)c2cccnc21
InChIKey: KHKXZLWMIAJYPR-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of full length N-terminal GST-tagged human IDH1 R132H mutant expressed in Escherichia coli in presence of alpha-KG by fluorescence based biochemical assay
Measurement: IC50 = 19390 nM (pChEMBL 4.710000038146973)
Descriptors: MW 376.8, ALogP 3.28, HBA 4, HBD 2, PSA 79.78, QED 0.53
Compound (SMILES): COc1ccccc1Oc1c(NS(C)(=O)=O)nc(-c2ncccn2)nc1OCC1CCCN1C
InChIKey: JIBFMJRNXLNMQZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity against human ET-1 by ELISA analysis
Measurement: IC50 = 2.33 nM (pChEMBL 8.630000114440918)
Descriptors: MW 486.55, ALogP 2.58, HBA 10, HBD 1, PSA 128.66, QED 0.48
Compound (SMILES): Nc1nc(=O)n(Cc2ccc(-c3cn(CCCCc4ccc(C(=O)O)cc4)nn3)cc2)cc1F
InChIKey: OZVMWKVYCYAPBO-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 462.49, ALogP 2.99, HBA 8, HBD 2, PSA 128.92, QED 0.37
Compound (SMILES): NC12CC(CNc3nc4nc(Sc5cccnc5C(F)(F)F)cnc4[nH]3)(C1)C2
InChIKey: KIKVAFVPTGCQMZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild type SHP2 (unknown origin) assessed as dephosphorylation of DIFMUP by fluorescence based envision microplate reader analysis
Measurement: IC50 = 1153 nM (pChEMBL 5.940000057220459)
Descriptors: MW 407.43, ALogP 3.21, HBA 7, HBD 3, PSA 105.4, QED 0.6
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3O)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: CVKJTOZXSCRWHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.47, ALogP 2.96, HBA 7, HBD 2, PSA 120.33, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)CN(CCc1ccc(-n3nnnc3-c3c(OC)ccc4ccccc34)cc1)CC2
InChIKey: SKHUNFQQGSVRGD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) overexpressed in MDCK cells using Calcein-AM as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 521.62, ALogP 5.11, HBA 8, HBD 0, PSA 74.53, QED 0.28
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3cccs3)n21
InChIKey: GQWOBBJCRJSEDD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 500.56, ALogP 4.19, HBA 7, HBD 1, PSA 96.77, QED 0.4
Compound (SMILES): Cn1ccnc1-c1ccc2ncnc(Nc3ccc4scnc4c3)c2c1
InChIKey: UQXNAUMNERLXHB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of N-terminal polyHis-tagged human RIPK2 (8 to 310 residues) expressed in Sf9 cells using MBP as substrate preincubated for 15 mins followed by ATP addition measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 358.43, ALogP 4.38, HBA 7, HBD 1, PSA 68.52, QED 0.52
Compound (SMILES): O=C(O)c1ccc(CCCCn2cc(-c3ccc(Cn4ccc(=O)[nH]c4=O)cc3)nn2)cc1
InChIKey: HGXDSKUIYFKNJZ-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin)
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 445.48, ALogP 2.56, HBA 7, HBD 2, PSA 122.87, QED 0.38
Compound (SMILES): CC(C)CN(c1ccc(-c2ccc(OCC(=O)O)c(F)c2)cc1)S(=O)(=O)c1ccccc1
InChIKey: ZIPIOFOCUOZFJA-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR LBD (unknown origin) using fluorescein-SRC2-2 as substrate incubated for 3 hrs by TR-FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.52, ALogP 4.81, HBA 4, HBD 1, PSA 83.91, QED 0.5
Compound (SMILES): CC1CN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)Cc2nnc(-c3cnn(C)c3)n21
InChIKey: QDMWHDVENDJKEQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 498.52, ALogP 2.86, HBA 8, HBD 1, PSA 114.59, QED 0.41