lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COCCNc1nnc2c3ccc(-c4c(C)noc4C)cc3n(Cc3ccc(F)cc3)c2n1
InChIKey: CWLJIWPRBUJUNA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 446.49, ALogP 4.5, HBA 8, HBD 1, PSA 90.89, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cccc(NC2=CC(c3ccco3)N(c3cccc(S(N)(=O)=O)c3)C2=O)c1
InChIKey: UHGCYTBHOHBPOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA-I incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 96.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 474.52, ALogP 1.66, HBA 7, HBD 3, PSA 165.8, QED 0.49
Compound (SMILES): Cc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4)c23)ccc1Oc1ccn2ncnc2c1
InChIKey: NEHFHWPQVNBCOJ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 481.56, ALogP 4.99, HBA 9, HBD 1, PSA 89.7, QED 0.36
Compound (SMILES): CCOC(=O)N1CCC(NC(=S)Nc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: YPAIUGPJUCQAEN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 352.42, ALogP 2.5, HBA 5, HBD 2, PSA 96.74, QED 0.49
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3cc(Cl)cnc32)c(F)c1
InChIKey: CWIHTZGOIARXAK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 4.15 nM (pChEMBL 8.380000114440918)
Descriptors: MW 335.77, ALogP 2.95, HBA 4, HBD 2, PSA 65.46, QED 0.67
Compound (SMILES): CC(=O)N1CCC(Nc2ccc3c(c2)C(=O)N(C[C@H](O)CN2CCc4ccccc4C2)CC32CCOC2)CC1
InChIKey: ZPNPACAYVXXOGE-RCEYKGAOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant N-terminal FLAG-tagged human full-length PRMT5/full length human MEP50 extracted from baculovirus expression system using [3H]-SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by multimode plate reader analysis
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 532.69, ALogP 2.64, HBA 6, HBD 2, PSA 85.35, QED 0.6
Compound (SMILES): CCS(=O)(=O)N1CCc2ccc(C(=O)NCc3cc4nc(-c5cccc(N6C[C@@H](C)O[C@@H](C)C6)n5)ccc4cn3)cc21
InChIKey: LPSBSUHJPRDWKU-OYRHEFFESA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of N-terminal hexa-histidine-tagged truncated human SMARCA2 (470 to 1590 residues) extracted from Sf9 insect cells using poly(dA-dT) linear dsDNA as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 180 mins by ADP-Glo assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 586.72, ALogP 3.95, HBA 8, HBD 1, PSA 117.62, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1ccc(/C=C/C(=O)Nc3ccccc3N)cc1)S2
InChIKey: YNKUFTMIJMMQPK-RBDDCPLMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr under dark condition by fluorogenic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.51, ALogP 5.26, HBA 5, HBD 2, PSA 81.42, QED 0.43
Compound (SMILES): O=C(O)c1cc2c(nc(CN3CCC(Oc4ccnc(COc5ccc(Cl)cc5F)n4)CC3)n2C[C@@H]2CCO2)s1
InChIKey: QFZKUCMRIMLKCB-SFHVURJKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 588.06, ALogP 4.79, HBA 10, HBD 1, PSA 111.83, QED 0.28
Compound (SMILES): CCc1ccc(C#Cc2cc3c(C(=O)NO)cccc3[nH]2)cc1
InChIKey: HWXUEWHOQONPQG-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 (1 to 347 end residues) expressed in Sf9 cells using AcetylETDKmyr-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 304.35, ALogP 3.25, HBA 2, HBD 3, PSA 65.12, QED 0.39
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)[C@@H](C(=O)NC23CC(C)(C2)C3)c2ccccc2)c1-n1nccn1
InChIKey: PRSUFQLITBMZLQ-OMXGPXTPSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 487.61, ALogP 3.11, HBA 7, HBD 1, PSA 97.94, QED 0.53
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCN(C(=O)c5ccc(N6CCCCC6)nc5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: WOWVQYKPCNDQJA-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 599.78, ALogP 6.46, HBA 6, HBD 2, PSA 80.39, QED 0.21
Compound (SMILES): O=C(CCCCCCCNC(=O)c1cc2ccc(-c3ccncc3)cc2s1)NO
InChIKey: SKXWEBXSFORRKO-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of N-terminal GST-tagged human recombinant ROCK1 (17 to 535 residues) expressed in baculovirus-infected Sf9 cells by HTRF KinEASE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.53, ALogP 4.54, HBA 5, HBD 3, PSA 91.32, QED 0.26
Compound (SMILES): CC1(C)O[C@@H](n2cnc3c(NCc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: FFDASBYXFQSYJO-JKIFEVAISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3 receptor extracted from human HeLa cell membrane assessed as inhibition of radioligand binding incubated for 180 mins by by microplate beta scintillation counter analysis
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 434.29, ALogP 2.23, HBA 8, HBD 3, PSA 105.32, QED 0.58
Compound (SMILES): CC(C)C[C@](C)(N)COc1ccc(-c2ccnc(C(F)F)c2)c2ncc(Cl)n12
InChIKey: MWEJGCVUBXHPQQ-FQEVSTJZSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of AAK1 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.88, ALogP 5.13, HBA 5, HBD 1, PSA 65.44, QED 0.59
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)C1CCCCC12CC2)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1c(O)cccc1F
InChIKey: PXJLPCRFUYRUAU-GPNIZQGCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 509 nM (pChEMBL 6.289999961853027)
Descriptors: MW 568.69, ALogP 6.8, HBA 4, HBD 4, PSA 107.11, QED 0.16
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc1O2
InChIKey: HLNYWLDZQPOIGH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 545.62, ALogP 3.52, HBA 9, HBD 1, PSA 103.79, QED 0.53
Compound (SMILES): Cn1ncc(CC(=O)N(C(C(=O)NC23CC(C)(C2)C3)c2cccc(F)c2)C2(C)CC2)c1-c1ccccc1
InChIKey: PSNBARNEOMJHQN-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 500.62, ALogP 4.95, HBA 4, HBD 1, PSA 67.23, QED 0.48
Compound (SMILES): O=c1c(NCCc2ccc(N3CCCCC3)cc2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: AYJYJEPHNYNKAO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor stably expressed in CHO-RD-HGA16 cells assessed as inhibition of CP55940-induced intracellular calcium mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.92, ALogP 4.32, HBA 5, HBD 2, PSA 61.44, QED 0.57
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(NS(=O)(=O)C(C)(C)C)cc2)nnn1C)c1ccccc1Cl
InChIKey: IPOSIGVQKXGXKE-CQSZACIVSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492, ALogP 4.99, HBA 7, HBD 2, PSA 115.21, QED 0.5
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCN(C(=O)[C@H](C)c5ccccc5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: PYPOYTGFPUNGBX-AREMUKBSSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 543.72, ALogP 6.57, HBA 4, HBD 2, PSA 64.26, QED 0.23
Compound (SMILES): COc1cc(OC)c2c(=O)[nH]c(-c3ccc(C(=O)N4CCC(CNc5ncc6c(C)cc(=O)n(C7CCCC7)c6n5)C4)cc3)nc2c1
InChIKey: CFOVRYYWVOYTOY-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of full length recombinant human CDK6/CyclinD3 co-expressed by baculovirus in Sf9 insect cells using histone H1 as substrate by ADP-glo kinase assay
Measurement: IC50 = 815.8 nM (pChEMBL 6.090000152587891)
Descriptors: MW 635.73, ALogP 4.71, HBA 10, HBD 2, PSA 144.33, QED 0.25
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCOCCOCCn4cc(CN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: DXMSHPCQWZNHRC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 725.76, ALogP 1.54, HBA 14, HBD 4, PSA 210.21, QED 0.05
Compound (SMILES): CCCC1(F)CN(C(=O)Cn2cnc3sc(C)c(-c4cccc(Br)c4)c3c2=O)C1
InChIKey: XWARCXKWNSWCBN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Positive allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 478.39, ALogP 4.55, HBA 5, HBD 0, PSA 55.2, QED 0.54
Compound (SMILES): COc1cccc2c(N3CCC(F)(CNS(N)(=O)=O)CC3)c(C#N)cnc12
InChIKey: XCWILHKLVDXCDQ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 = 3.28 nM (pChEMBL 8.479999542236328)
Descriptors: MW 393.44, ALogP 1.22, HBA 6, HBD 2, PSA 121.34, QED 0.79
Compound (SMILES): O=C(NCc1cnn2ccccc12)c1cc(-c2ccccc2)ccc1Cl
InChIKey: YWWCTVSDLLDSGK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of tetracycline-inducible wild type human mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 434 nM (pChEMBL 6.360000133514404)
Descriptors: MW 361.83, ALogP 4.58, HBA 3, HBD 1, PSA 46.4, QED 0.58
Compound (SMILES): COCCN1C(=O)c2c(O)c(=O)c(C(=O)NCc3ccc(F)cc3F)cn2CN1C
InChIKey: XTCAXGHUYHKNRT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 422.39, ALogP 0.67, HBA 7, HBD 2, PSA 104.11, QED 0.71
Compound (SMILES): CC(=O)Nc1cccc(NC(=O)c2cccc(-c3ccc(CN4CCOCC4)cc3)c2)c1
InChIKey: QRQJRHIGYRYMTL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 429.52, ALogP 4.4, HBA 4, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): CN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(NC(=O)c2ccccc2)cc13
InChIKey: UXVUZXPACCQAFB-SFLYRZDNSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 360.5, ALogP 4.63, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(-c4cnn(CCCCCC(=O)NO)c4)c3)cc2)no1
InChIKey: HUDNZLQAFKAEGS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 547.62, ALogP 5.73, HBA 9, HBD 4, PSA 156.43, QED 0.11
Compound (SMILES): COc1ccc2c(Oc3ccc(C4(C(=O)NO)CC4)cc3)ccnc2n1
InChIKey: GZSYIKAPVJTOEP-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 351.36, ALogP 2.97, HBA 6, HBD 2, PSA 93.57, QED 0.54
Compound (SMILES): CC(=O)NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3c(C)cccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)SSC(C)(C)[C@@H](C(=O)N[C@@H](Cc2ccc(OCCCCC[N+](C)(C)C)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC2(C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3cccnc3)C(=O)N(C)CC(N)=O)CCOCC2)NC1=O
InChIKey: FCUGYRNXJIRMNE-DNTSWXDQSA-O
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Binding affinity to Interleukin-23 receptor in HEK293 cells transfected with firefly luciferase reporter incubated for 5 hrs by luminescence based analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 2024.47
Compound (SMILES): CC1=C(CC(=O)N2CCCC2C#N)C(C)NC(=O)N1
InChIKey: ITUOHMPSLCVQKC-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 1033 nM (pChEMBL 5.989999771118164)
Descriptors: MW 262.31, ALogP 0.87, HBA 3, HBD 2, PSA 85.23, QED 0.77
Compound (SMILES): CCCOc1ccc(-c2nc(C)c(C(=O)O)s2)cc1
InChIKey: ZDVIRZPRMZYYRK-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 277.35, ALogP 3.61, HBA 4, HBD 1, PSA 59.42, QED 0.91
Compound (SMILES): O=C1Nc2c(cccc2-c2ccc(C(=O)NC3CCOCC3)cc2)/C1=C/c1ccnc2ccccc12
InChIKey: ILVPXIJHXGCHQX-ITYLOYPMSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 97.6 nM (pChEMBL 7.010000228881836)
Descriptors: MW 475.55, ALogP 5.3, HBA 4, HBD 2, PSA 80.32, QED 0.39
Compound (SMILES): CCn1c(N[C@@H]2CCN(C(=O)c3ccc(OC)cc3)C2)nc(C2CC2)c(Cl)c1=O
InChIKey: WWTNUSSADLGLCQ-OAHLLOKOSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of TEV protease cleavable N-terminal His6/Thioredoxin-tagged human recombinant PDE7A1 (47 to 482 residues) expressed in baculovirus-infected Sf21 cells using cAMP as substrate incubated for 60 mins by chemiluminescence based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.91, ALogP 3.13, HBA 6, HBD 1, PSA 76.46, QED 0.78
Compound (SMILES): Cn1c(=O)c2c(nc(Oc3ccc([N+](=O)[O-])cc3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIKey: HTFAOTMNZSSBDB-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP-4 using Gly-Pro-AMC as fluorogenic substrate by measuring fluorescence intensity incubated for 30 mins
Measurement: IC50 = 22.48 nM (pChEMBL 7.650000095367432)
Descriptors: MW 476.28, ALogP 3.49, HBA 9, HBD 0, PSA 114.19, QED 0.32
Compound (SMILES): Cc1cccc(NC(=O)c2cc(O[C@@H]3CCOC3)c3sccc3n2)c1
InChIKey: STBFMBJGXFSYMV-CQSZACIVSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 354.43, ALogP 4.02, HBA 5, HBD 1, PSA 60.45, QED 0.77
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)CC(C)(C)CC3=O)cc1
InChIKey: WYHYXVIMEYVIAO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 297.36, ALogP 3.38, HBA 5, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): CC(C)c1ccc(C2C(C#N)=C3N=C(O)c4ccccc4N3C3=C2C(=O)CCC3)cc1
InChIKey: NDFZINFLECQLHT-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92835
Assay: Inhibition of human SHIP-1 (397 to 715 residues) catalytic domain expressed in Rosetta DE3 BL21 cells using 1-(1,2-dioctanoylphosphatidyl) inositol-3,4,5-trisphosphate as substrate by malachite green based spectramax microplate reader analysis
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 409.49, ALogP 5.47, HBA 4, HBD 1, PSA 76.69, QED 0.71
Compound (SMILES): CC(C)(O)c1coc(S(N)(=O)=NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1
InChIKey: TUWCTDBOZYWERS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Antagonist activity against NLRP3 in PMA-primed human THP-1 cells assessed as inhibition of gramicidin-induced IL-1beta release measured after 1 hr incubation by HTRF analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 403.5, ALogP 3.42, HBA 4, HBD 3, PSA 117.92, QED 0.73
Compound (SMILES): CCc1ccc2c(c1F)CCC(CC)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: WQMGSQKGYJUVNN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 491.63, ALogP 4.61, HBA 5, HBD 1, PSA 76.07, QED 0.58
Compound (SMILES): COc1cccc(CNC(=O)c2c(C)cc(N3CCOCC3)nc2OC(C)C)c1
InChIKey: NHMXDEQYEMOHLZ-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Induction of Kv7.2/3 (unknown origin) channel opening overexpressed in HEK293 cells by FLIPR potassium assay
Measurement: EC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 399.49, ALogP 2.95, HBA 6, HBD 1, PSA 72.92, QED 0.77
Compound (SMILES): CCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: UMXRIVZFUMBAKL-VXKWHMMOSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin) using Ac-LGKglu-AMC as substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 622.79, ALogP 1.05, HBA 7, HBD 9, PSA 219.79, QED 0.04
Compound (SMILES): Nc1ccc(C(=O)NCC(=O)Nc2nc(-c3cccc(-c4cccnc4)c3)cs2)cc1
InChIKey: QSXHSFNLSCHWTD-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 429.51, ALogP 3.82, HBA 6, HBD 3, PSA 110, QED 0.4
Compound (SMILES): CO[C@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(-c3ccccc3NS(=O)(=O)c3ccc(C)cc3)nn2)[C@H]1O
InChIKey: MFLYFWJNPWCIGV-CTWRKMMKSA-N
Target: Galectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56470
Assay: Binding affinity to C-terminal human Galectin-4 assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 490.54, ALogP 0.68, HBA 10, HBD 4, PSA 156.03, QED 0.37
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2cnccc2C(F)(F)F)N=C(c2ccccc2)c2ccccc21
InChIKey: DMSWQXQIXNLCAU-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 586.62, ALogP 4.2, HBA 7, HBD 3, PSA 115.79, QED 0.38
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OC4(CCC(F)(F)CC4)CC5=O)n3)nc2)CC1
InChIKey: LFROXZHJMWEJFG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 538.57, ALogP 5.09, HBA 8, HBD 1, PSA 83.48, QED 0.49
Compound (SMILES): C=Cc1ccc(C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)Cc2ccccc2)cc1
InChIKey: GMLIECLHLMBNBY-VXKWHMMOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 3.4, HBA 3, HBD 2, PSA 75.27, QED 0.61
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC43CC3)nc2n1-c1ccccn1
InChIKey: CHOKFUTWVAIUMQ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 439.52, ALogP 3.38, HBA 8, HBD 1, PSA 80.87, QED 0.48
Compound (SMILES): CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1CCO1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIKey: OOZYPWZAMOFIAR-RVRBIKBISA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to Avi-tagged Cyclophilin A (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 6520 nM (pChEMBL 5.190000057220459)
Descriptors: MW 714.89, ALogP 4.99, HBA 11, HBD 2, PSA 136.91, QED 0.26
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1)c1ccc(Nc2nccc(-c3ccncc3)n2)cc1
InChIKey: SORLBNVPWJUJKD-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Antagonist activity at RXRalpha (unknown origin) by Alpha Screen assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 441.52, ALogP 3.91, HBA 6, HBD 4, PSA 103.86, QED 0.27
Compound (SMILES): O=C(CCSc1ccc(-c2ccc(F)cc2)cc1)Nc1ccc(F)cc1
InChIKey: SETQSAGPOFALME-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 369.44, ALogP 5.75, HBA 2, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): c1ccc(CCN(CCc2ccc3cc[nH]c3c2)CC2CCC2)cc1
InChIKey: YVIBVMTWTINTBJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 332.49, ALogP 5.06, HBA 1, HBD 1, PSA 19.03, QED 0.61
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Br)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: GKNLUMHZHQTNGG-KWDXPJCYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3 receptor extracted from human HeLa cell membrane assessed as inhibition of radioligand binding incubated for 180 mins by by microplate beta scintillation counter analysis
Measurement: Ki = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 454.71, ALogP 2.49, HBA 8, HBD 3, PSA 105.32, QED 0.52
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N[C@H]2CCc3cc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)ccc32)cc1C=O
InChIKey: SMYNSFVYCOOSPC-HKBQPEDESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Nano Luc-fused wild type AKT1 (unknown origin) expressed in HEK293 cells using luciferase substrate preincubated for 2 hrs followed by substrate added by NanoBRET Live cell target engagement assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 607.67, ALogP 5.92, HBA 8, HBD 3, PSA 144.89, QED 0.19
Compound (SMILES): CC(C)n1cc(-n2cc(C(=O)Nc3cccc(S(N)(=O)=O)c3)c3c4ccccc4n(C)c(=O)c32)cn1
InChIKey: DCQUHWYWNOSPQV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 113.3 nM (pChEMBL 6.949999809265137)
Descriptors: MW 504.57, ALogP 3.16, HBA 8, HBD 2, PSA 134.01, QED 0.38
Compound (SMILES): COCCn1cc(-c2cc(-c3cccs3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)cn1
InChIKey: ZZEKKVSTHCQKEV-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 532.71, ALogP 5.66, HBA 7, HBD 1, PSA 68.62, QED 0.25
Compound (SMILES): COCCn1c2c(c3ccccc31)CCN(C(=O)CCCCCCC(=O)NO)C2
InChIKey: MUEOIPMRNAOXQC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 401.51, ALogP 3.02, HBA 5, HBD 2, PSA 83.8, QED 0.36
Compound (SMILES): COc1ccc(-c2ccn[nH]2)cc1-n1cc(NS(=O)(=O)c2c(OC)cccc2OC)nn1
InChIKey: JKZRJIRBDZNSRN-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 456.48, ALogP 2.48, HBA 9, HBD 2, PSA 133.25, QED 0.41
Compound (SMILES): Cn1cnc2c(-c3nc(C(N)=O)c(Nc4ccc(N5CCOCC5)cc4)nc3C(F)F)cncc21
InChIKey: IFYFIPLCOHYJSO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal GST-tagged human recombinant HPK1 (1 to 346 residues) expressed in Insect cell using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 480.48, ALogP 3.04, HBA 9, HBD 2, PSA 124.08, QED 0.43
Compound (SMILES): CCCc1cc(NCCOCCO)n2nc(C)c(-c3ccccc3)c2n1
InChIKey: IMTPJPVLYNIFJY-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 14380 nM (pChEMBL 4.840000152587891)
Descriptors: MW 354.45, ALogP 3.08, HBA 6, HBD 2, PSA 71.68, QED 0.58
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)N)[C@@H](C)O)C(C)C)CSSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)CNC1=O
InChIKey: FCMAULYCPTYKCE-KKAUSWKJSA-N
Target: Interleukin-11 (SINGLE PROTEIN), Homo sapiens
UniProt: P20809
Assay: Binding affinity to CAP chip-immobilized IL-11 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 2428.7
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccccc2)c(SCc2ccccc2)cc1Cl
InChIKey: SZKJKVSUIDABFI-ZMOGYAJESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 386.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 459.98, ALogP 4.04, HBA 5, HBD 2, PSA 101.62, QED 0.32
Compound (SMILES): Cc1cc(-c2nc3ccc(C(=O)O)cc3n2C)ccc1OCc1c(-c2c(Cl)cccc2Cl)noc1C(C)C
InChIKey: QMHZXFWNAPXMGK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin)
Measurement: EC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 550.44, ALogP 7.91, HBA 6, HBD 1, PSA 90.38, QED 0.22
Compound (SMILES): Cn1c(C(=O)N[C@H]2CCCC(F)(F)[C@@H]2O)nc2ccc(Oc3ncc(Cl)cc3OCC(F)F)nc21
InChIKey: YQTMAAQKOOXDBS-MEDUHNTESA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in baculovirus infected Sf9 cells using diolein/13C oleoyl-CoA as substrate by measuring [13C]18-triolein production by LC/MS/MS analysis
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 517.87, ALogP 3.73, HBA 8, HBD 2, PSA 111.39, QED 0.46
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1-c1ccccc1)c1cc2ccccc2o1
InChIKey: DQQMRRCDYVWLIE-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 377.42, ALogP 4.22, HBA 4, HBD 1, PSA 76.38, QED 0.58
Compound (SMILES): Nc1ccc(C(=O)NCC(=O)Nc2nc(-c3cc(-c4ccncc4)ccn3)cs2)cc1
InChIKey: BSRAWOJLWKBYTJ-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 430.49, ALogP 3.22, HBA 7, HBD 3, PSA 122.89, QED 0.4
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nc(CN5CCN(C)CC5)co4)cc3OC)nc2N1C1CCCC1
InChIKey: GEFOIFXSGKQVSV-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 560.7, ALogP 4.14, HBA 10, HBD 1, PSA 103.1, QED 0.43
Compound (SMILES): COc1cccc(N(CCCC(=O)O)c2ccnc3ccc(C(F)(F)F)cc23)c1
InChIKey: IJZDSQLZDFAZCM-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 (unknown origin) expressed in HEK293 cells using 14C-uric acid as substrate
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 404.39, ALogP 5.27, HBA 4, HBD 1, PSA 62.66, QED 0.58
Compound (SMILES): CCOC(=O)CN1CCN(C(=O)Nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc2)CC1
InChIKey: LGQOQNPGKQUDMO-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 567.05, ALogP 3.69, HBA 9, HBD 4, PSA 140.82, QED 0.29
Compound (SMILES): CCC1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc1O2
InChIKey: MPCWCCLKWZOMSK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 530.65, ALogP 5.48, HBA 8, HBD 1, PSA 83.48, QED 0.46
Compound (SMILES): C[C@@H]1[C@H](F)CN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@@H]1C(=O)O
InChIKey: FOTAYVDKAXQYQD-VYISQYLASA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 473.56, ALogP 5.18, HBA 3, HBD 1, PSA 66.84, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(F)cc2)c(SCc2ccccc2)cc1Cl
InChIKey: ZHAKHTQCYMHQNJ-BRJLIKDPSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 3947 nM (pChEMBL 5.400000095367432)
Descriptors: MW 477.97, ALogP 4.18, HBA 5, HBD 2, PSA 101.62, QED 0.3
Compound (SMILES): CO[C@H]1C[C@@H](N[C@H]2CCc3ccc(-c4cnc5[nH]nc(-c6ccc(-c7ncccc7C)cc6)c5c4)cc3CC2)C1
InChIKey: DUFMTIRRQQHZLV-OIFRRMEBSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 529.69, ALogP 6.68, HBA 5, HBD 2, PSA 75.72, QED 0.24
Compound (SMILES): COc1ccc(-n2nc(C(=O)NC(C)(C)CO)cc2-c2cccs2)cc1
InChIKey: SRDBPDAMYPHQLQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO-K1 cells co-transfected with human Galpha16 assessed as intracellular calcium flux
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.46, ALogP 3.11, HBA 6, HBD 2, PSA 76.38, QED 0.7
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]cc(-c3ccnc(N)n3)c2c1
InChIKey: GPOMYXXTXKJIOZ-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 291.36, ALogP 2.12, HBA 4, HBD 2, PSA 70.83, QED 0.71
Compound (SMILES): Cn1nc(C2CCC(=O)NC2=O)c2ccc(NC3CC4(C3)CN(C(=O)OC(C)(C)C)C4)cc21
InChIKey: ZXFIEHWBMGCWAJ-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 2.9, HBA 7, HBD 2, PSA 105.56, QED 0.69
Compound (SMILES): O=C(CCl)Nc1sc(-c2ccccc2)cc1C(=O)NC1CC1
InChIKey: OSCCAENJVGAMBJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by luciferase reporter assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 334.83, ALogP 3.48, HBA 3, HBD 2, PSA 58.2, QED 0.82
Compound (SMILES): O=C(Nc1cccc(Cl)c1)Nc1nnc(Sc2ncnc3oc(-c4ccccc4)c(-c4ccccc4)c23)s1
InChIKey: HUVGWEOCQHBAMG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3-ITD mutant expressed in baculovirus-infected Sf9 cells using AGLT (poly(Ala,Glu,Lys,Tyr)6:2:5:1 hydrobromide) as substrate in presence of ATP and [gamma-33P]ATP
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 557.06, ALogP 7.86, HBA 8, HBD 2, PSA 105.83, QED 0.16
Compound (SMILES): Cc1nc(C(=O)N2CCOCC2)c(C(=O)Nc2cc(Cl)c(Cl)cc2Cl)[nH]1
InChIKey: VZTNUGJSBPWRIN-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease using Dabcyl-KTSAVLQSGFRKM{Glu(Edans)} as substrate preincubated for 10 mins followed by substrate addition and measured at 60 secs interval for 30 mins by fluorogenic assay
Measurement: IC50 = 13260 nM (pChEMBL 4.880000114440918)
Descriptors: MW 417.68, ALogP 3.4, HBA 4, HBD 2, PSA 87.32, QED 0.75
Compound (SMILES): CCN1CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccccc13
InChIKey: GYKOVWMVMMRYJO-FGTMMUONSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 255.4, ALogP 3.76, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): O=C(NOCc1ccccc1)c1c(-c2ccc3ccccc3c2)nc2occn12
InChIKey: KYYITPBGDJHPQJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 383.41, ALogP 4.61, HBA 5, HBD 1, PSA 68.77, QED 0.45
Compound (SMILES): CC1=CC[C@]2(C(C)C)CC1[C@H](c1ccccc1)N2
InChIKey: RZXKGLUXRPEEMI-LRUHZDSUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 241.38, ALogP 4.08, HBA 1, HBD 1, PSA 12.03, QED 0.77
Compound (SMILES): COc1cc(OC)cc([C@@H]2OC[C@H]3[C@@H]2CO[C@H]3c2c(OC)cc([C@H]3Oc4c(OC)cc(/C=C/C=O)cc4[C@@H]3CO)cc2OC)c1
InChIKey: KEYTWJJSSWFURM-YZFBTPGQSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of DGAT1 (unknown origin)
Measurement: IC50 = 65200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 618.68, ALogP 5.23, HBA 10, HBD 1, PSA 111.14, QED 0.23
Compound (SMILES): COP(=O)(OC)N1CCc2cc(Nc3nccc(Oc4c(C)cc(/C=C/C#N)cc4C)n3)ccc2C1
InChIKey: WXMHYCLDVPYMPI-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase incubated for 1 hrs by ELISA analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 505.52, ALogP 5.93, HBA 8, HBD 1, PSA 109.6, QED 0.29
Compound (SMILES): O=C(CSc1nc2ccccc2o1)Nc1ccc(C(=O)NC2CCCCC2)cc1
InChIKey: CYPLIDNUKTUMCS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 by ELISA method
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 409.51, ALogP 4.62, HBA 5, HBD 2, PSA 84.23, QED 0.58
Compound (SMILES): O=C(N[C@H]1CCCCNC1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: NHRBUHLQCTXGTK-HTAPYJJXSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 390.44, ALogP 1.47, HBA 4, HBD 3, PSA 100.19, QED 0.72
Compound (SMILES): CC(C)(C)[Si](C)(C)O[C@H]1CC[C@]2(C)[C@H]1[C@H]2CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: NHRPBEHSGBYFQF-AZWAZIRRSA-N
Target: Heat shock protein 75 kDa, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q12931
Assay: Inhibition of TRAP1 (unknown origin) assessed as inhibition of 8-[methyl-[2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.1(5,9).0(2,17).0(4,15).0(23,27.)0(13,28)]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoyl]amino]octyl-triphenyl-phosphonium binding incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 529.8
Compound (SMILES): O=C(CN1CCN(S(=O)(=O)c2cc(F)ccc2F)CC1)c1cnc2ncccn12
InChIKey: ABBNYVXTVPOPST-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 using pyruvate as substrate measured for 20 mins in presence of beta-NADH by LDH-coupled assay
Measurement: EC50 = 648 nM (pChEMBL 6.190000057220459)
Descriptors: MW 421.43, ALogP 1.2, HBA 7, HBD 0, PSA 87.88, QED 0.58
Compound (SMILES): COc1ccc(-n2nc(C(=O)O)c(=O)n(Cc3cccc(F)c3)c2=O)cc1OC
InChIKey: VTUPCHBIBQVTGG-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 29600 nM (pChEMBL 4.53000020980835)
Descriptors: MW 401.35, ALogP 1.3, HBA 8, HBD 1, PSA 112.65, QED 0.66
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)C(C(=O)NC23CC(C)(C2)C3)c2ccccc2)c1-c1ncccn1
InChIKey: IHCSFRFHSFUKJH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 498.63, ALogP 3.99, HBA 6, HBD 1, PSA 93.01, QED 0.51
Compound (SMILES): O=C(CCCCCCn1cc(-c2cc(Oc3ccc(NC(=O)Nc4ccc(C(F)(F)F)c(Cl)c4)cc3)ccn2)cn1)NO
InChIKey: ZMMMNGYWQCNCBK-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 617.03, ALogP 7.51, HBA 7, HBD 4, PSA 130.4, QED 0.07
Compound (SMILES): O=c1c2cc(O)c(O)cc2oc2cc(OCc3ccccc3)cc(O)c12
InChIKey: LUOFHWSBCWSZTG-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin)
Measurement: IC50 = 3297 nM (pChEMBL 5.480000019073486)
Descriptors: MW 350.33, ALogP 3.64, HBA 6, HBD 3, PSA 100.13, QED 0.39
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](n4ccc5c(N6CCNCC6)ncnc54)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: IMRUALVYPKCIEI-VAFVZNMKSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using histone H4/SAM as substrate incubated for 150 mins by AlphaLISA assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 552.48, ALogP 2.65, HBA 9, HBD 4, PSA 125.35, QED 0.3
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(F)nc2)cc1
InChIKey: CXYVLCAFIXGFEI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin) using tyramine hydrochloride as substrate preincubated with compound for 90 mins followed by substrate addition and measured after 90 mins by absorbance based analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 245.25, ALogP 3, HBA 3, HBD 0, PSA 39.19, QED 0.61
Compound (SMILES): Cc1cc(SCc2nnc(-c3ccc(OC(C)(C)C)cc3)s2)ccc1OC(C)(C)C(=O)O
InChIKey: RZMWPVQSYFSOTM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey CV-1 cells using fluorescein-C33 coactivator peptide as substrate incubated for 60 mins in presence of LBD protein by TR-FRET assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 472.63, ALogP 6.23, HBA 7, HBD 1, PSA 81.54, QED 0.39
Compound (SMILES): Cc1nn(-c2ccncc2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12
InChIKey: JTFGGRJTQQZTEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) assessed as reduction in p53 phosphorylation level incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 467.54, ALogP 3.35, HBA 9, HBD 1, PSA 102.05, QED 0.43
Compound (SMILES): Nc1c(-c2c(F)ccc3[nH]ncc23)c2ncc(Cl)cc2[nH]c1=O
InChIKey: FXJVEFZLSFKVLJ-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to GST-tagged PKMYT1 (unknown origin) assessed as apparent inhibition constant by morrison equation based analysis
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 329.72, ALogP 2.84, HBA 4, HBD 3, PSA 100.45, QED 0.5