lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O[C@H]1CC[C@@H](c2ccc3c(c2)CCC3)CC1
InChIKey: QBABPWSFNQANEW-JNSHFYNHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 216.32, ALogP 3.19, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H](c3ccccc3)C[C@H]1CC[C@@H]2O
InChIKey: IFQWQWTWINRFHD-WCVJEAGWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 230.35, ALogP 3.73, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): O[C@H]1CC[C@@H](c2ccc3c(c2)CCC3)CC1
InChIKey: QBABPWSFNQANEW-JNSHFYNHSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 216.32, ALogP 3.19, HBA 1, HBD 1, PSA 20.23, QED 0.76
Compound (SMILES): C[C@]12CC[C@@H](c3ccccc3)C[C@H]1CC[C@@H]2O
InChIKey: IFQWQWTWINRFHD-WCVJEAGWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P62812
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 230.35, ALogP 3.73, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): CCCCN1C(=O)CC(c2ccccc2)n2nc(-c3ccc(C)cc3)nc21
InChIKey: AZFCJCYFTNDHLH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Potentiation of recombinant human alpha1/beta2/gamma2 GABA receptor expressed in T-REX-CHO cells assessed as increase in current amplitude by whole-cell patch clamp assay
Measurement: EC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 360.46, ALogP 4.38, HBA 4, HBD 0, PSA 51.02, QED 0.68
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(OC2CNC2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: WVBYHNMQEJRJTM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD2 (E352 to M457 residues) (unknown origin) expressed in Escherichia coli BL21 by MicroScale Thermophoresis assay
Measurement: Kd = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 392.44, ALogP 3.13, HBA 6, HBD 2, PSA 80.65, QED 0.56
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2ccc([N+](=O)[O-])c(Cl)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: WHGFPLWOYFWALM-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 597.08, ALogP 4.34, HBA 8, HBD 3, PSA 146.04, QED 0.22
Compound (SMILES): Nc1nccn2c([C@H]3CCCN3C(=O)CCl)nc(-c3ccc(C(=O)Nc4ccccn4)cc3)c12
InChIKey: WKMYJEKEINOJOQ-QGZVFWFLSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to N-terminal 6His-tagged human BTK (387 to 659 residues) extracted from Trichoplusia ni cell incubated for 2 hrs by LC/MS analysis
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 475.94, ALogP 3.53, HBA 7, HBD 2, PSA 118.51, QED 0.43
Compound (SMILES): COc1ncc(-c2ccc3nc4c(c(N)c3c2)CCCC4)cn1
InChIKey: DNZXTJWDEHLFNX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using ATC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 306.37, ALogP 3.16, HBA 5, HBD 1, PSA 73.92, QED 0.79
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1ccc2[nH]ccc2c1
InChIKey: NDAIOQYKSHYRHE-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His-tagged SARS-CoV-2 papain-like protease (PLpro) incubated for 30 mins by FRET assay
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 314.43, ALogP 5.51, HBA 1, HBD 1, PSA 19.03, QED 0.53
Compound (SMILES): Cc1ccc(OCCN(C)C)cc1C(=O)N[C@H](C)c1cc(-c2ccco2)cc(-c2ccco2)c1
InChIKey: UEAYYRJRQVJSQU-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 458.56, ALogP 5.95, HBA 5, HBD 1, PSA 67.85, QED 0.34
Compound (SMILES): CC(C)Oc1ccc2c(c1)c1[nH]c(=O)c3ccccc3c1n2CCCCC(=O)NO
InChIKey: HPRJJVOXWUTRAX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.47, ALogP 4.1, HBA 5, HBD 3, PSA 96.35, QED 0.24
Compound (SMILES): Cc1cc(C#N)ccc1-c1cc2c(cn1)ncn2-c1ccc2c(cnn2C)c1
InChIKey: FAKUZEWTFSNWJS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 364.41, ALogP 4.15, HBA 6, HBD 0, PSA 72.32, QED 0.47
Compound (SMILES): Cc1nc(-c2c[nH]c3ncc(-c4ccc(F)cc4)cc23)cs1
InChIKey: XMWCWLZTZFGKPL-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of 4X tracer 222 from AAK1 (unknown origin) incubated for 1 hr by LanthaScreen Europium Kinase Binding assay
Measurement: IC50 = 898.75 nM (pChEMBL 6.050000190734863)
Descriptors: MW 309.37, ALogP 4.8, HBA 3, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): COc1cc(Cl)cc(-n2ccc3c(=O)n(CC4(O)CCN(C(=O)[C@@H]5CCN(C(=O)c6sc(-c7ccc(C)nc7)nc6C)C[C@H]5c5ccccc5)CC4)cnc32)c1
InChIKey: AOPATVOTGSPNBT-OQBISYOISA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 792.36, ALogP 6.28, HBA 11, HBD 1, PSA 135.68, QED 0.19
Compound (SMILES): CN(O)C(=O)CSC(c1cccc(OCCCCCCN2C(=O)c3ccccc3C2=O)c1)P(=O)(O)O
InChIKey: JWFBYEXIZFLUFI-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of recombinant Mycobacterium tuberculosis DXR extracted from Escherichia coli M15 using DXP as substrate by NADPH consumption based photometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 536.54, ALogP 3.68, HBA 7, HBD 3, PSA 144.68, QED 0.11
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3nc(Nc4ccc(CS(C)(=O)=O)cc4)ncc3F)cc21
InChIKey: VCCZXVIAGCFSTO-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 454.53, ALogP 3.59, HBA 6, HBD 2, PSA 101.05, QED 0.61
Compound (SMILES): C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1
InChIKey: PTOHLBJGKPJPOK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of wild type His-tagged KIT (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 421.46, ALogP 3.81, HBA 5, HBD 2, PSA 88.39, QED 0.39
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1)c1cc2ccncc2s1
InChIKey: FSGOIEHRTDLGQE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 526.08, ALogP 6.34, HBA 5, HBD 1, PSA 79.37, QED 0.31
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCN(CC(=O)NCCCCCCOc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: IYAPRXRLQALVBN-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 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 944.15, ALogP 5.2, HBA 14, HBD 2, PSA 184.68, QED 0.06
Compound (SMILES): C=CC(=O)NCCc1c[nH]c2ccccc12
InChIKey: CVUGGBGZQFMMTN-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16613
Assay: Inhibition of human AANAT
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 214.27, ALogP 2.01, HBA 1, HBD 2, PSA 44.89, QED 0.75
Compound (SMILES): Cc1coc(NC(=O)c2cc(O[C@@H]3CCOC3)c3sccc3n2)n1
InChIKey: LLJWJQACSBVMRI-SNVBAGLBSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.38, ALogP 3.01, HBA 7, HBD 1, PSA 86.48, QED 0.78
Compound (SMILES): CC(C)Nc1nc(N[C@H](C)C(F)(F)F)nc(C2=CC(F)CCC2)n1
InChIKey: BMQMLLCIPRQHQF-BFHBGLAWSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 347.36, ALogP 3.96, HBA 5, HBD 2, PSA 62.73, QED 0.79
Compound (SMILES): COc1cc(-c2c[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c(F)cc1C
InChIKey: VTKOTWGDBWFCAB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A using DYTKtide as substrate incubated for 60 mins in presence of ATP by ADP-gloreagent based multimode reader analysis
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 405.48, ALogP 4.47, HBA 5, HBD 2, PSA 67.76, QED 0.53
Compound (SMILES): COc1cccc(S(=N)(=O)/C=C/c2c(F)cc(F)cc2F)c1
InChIKey: ZKJVHIWAQAUVFZ-AATRIKPKSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.33, ALogP 4.19, HBA 3, HBD 1, PSA 50.15, QED 0.92
Compound (SMILES): O=C(O)c1cn(-c2ccc(N3CCNC3=O)cc2)c(=O)n(Cc2cccc(C(F)(F)F)c2)c1=O
InChIKey: YIHIHWBZRUUNLR-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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 474.4, ALogP 2.29, HBA 6, HBD 2, PSA 113.64, QED 0.59
Compound (SMILES): N=C(NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)NCCC[C@H](N)C(N)=O
InChIKey: BXDSYQNXUQHYLW-YMIVVKNQSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 496.6, ALogP -2.14, HBA 12, HBD 8, PSA 236.33, QED 0.09
Compound (SMILES): O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCO[C@H](c2ccccc2)C1)C1CCCCC1)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1
InChIKey: UGQJPJABSBAQPU-ZEZDXWPOSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 689.72, ALogP 5.4, HBA 6, HBD 3, PSA 136.48, QED 0.27
Compound (SMILES): O=C(Nc1ccc(O)c(O)c1)c1cccc(O)c1O
InChIKey: TUWMHXSHDCDLJG-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine Arg-1 using L-ARG as substrate incubated for 60 mins by OPA colorimetric analysis
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 261.23, ALogP 1.76, HBA 5, HBD 5, PSA 110.02, QED 0.42
Compound (SMILES): CCOC(=O)[C@H]1O[C@@H]1C(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](N)c1cc(-c2cnn(C)c2)nc2ccccc12
InChIKey: GDXPNFOBZVZPAA-QKDODKLFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro using Z-RLRGG-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 585.62, ALogP 1.43, HBA 10, HBD 4, PSA 182.86, QED 0.09
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(N3CCN(c4ccc(F)cc4)CC3)cc2)S1
InChIKey: BBQNFZPGEOJXIP-AQTBWJFISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using kynuramine as substrate by fluorometric assay
Measurement: IC50 = 2516 nM (pChEMBL 5.599999904632568)
Descriptors: MW 383.45, ALogP 3.48, HBA 5, HBD 1, PSA 52.65, QED 0.82
Compound (SMILES): N/C(=N\O)c1cccc(NC(=O)Nc2cccc(Cl)c2)c1
InChIKey: KSDCEQDKOSPJPD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 17410 nM (pChEMBL 4.760000228881836)
Descriptors: MW 304.74, ALogP 3.08, HBA 3, HBD 4, PSA 99.74, QED 0.3
Compound (SMILES): C[C@@H](OC(=O)Nc1c(-c2ccc(S(=O)(=O)NC3CC3)cc2)nnn1C)c1ccccc1Cl
InChIKey: JAPRSGQSIFPRQX-CYBMUJFWSA-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 = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 475.96, ALogP 3.89, HBA 7, HBD 2, PSA 115.21, QED 0.54
Compound (SMILES): Cc1ccc(CN2CC[C@@H](N3CCC(c4ccc(NS(C)(=O)=O)cc4)CC3)C2=O)cc1
InChIKey: VDFLUQVDJMTLGL-HSZRJFAPSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]Ifenprodil from NR2B in Wistar rat cerebral cortex membrane incubated for 2 hrs
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 441.6, ALogP 3.35, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): CCc1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(OC2CCN(S(C)(=O)=O)CC2)c(CO)c1
InChIKey: OSPKLAIWCSEMIN-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 536.72, ALogP 3.46, HBA 6, HBD 1, PSA 104.22, QED 0.55
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NCc4cccc(Br)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: BRDXDXACSSSDTF-KRQFVHPKSA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 420.27, ALogP 1.84, HBA 8, HBD 3, PSA 105.32, QED 0.59
Compound (SMILES): O=C(NC1COC1)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIKey: MCLFXFJYKXVMCF-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin)
Measurement: Kd = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 455.91, ALogP 4.39, HBA 4, HBD 3, PSA 78.79, QED 0.49
Compound (SMILES): COC(=O)c1ccc(-c2cccc(Nc3nc(CNCCO)cc(OC)n3)c2C)cc1
InChIKey: YOSJDAHNSPAKGT-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of C-terminal His-tagged wild-type human VISTA (1 to 194 residues) extracted from Expi293F cells by MST assay
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 422.49, ALogP 3.07, HBA 8, HBD 3, PSA 105.6, QED 0.36
Compound (SMILES): COc1ccc(-c2cnc3[nH]cc(-c4csc(-c5ccccc5)n4)c3c2)cc1OC
InChIKey: RUDOJAKPFKNERH-UHFFFAOYSA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Displacement of 4X tracer 222 from AAK1 (unknown origin) incubated for 1 hr by LanthaScreen Europium Kinase Binding assay
Measurement: IC50 = 6.64 nM (pChEMBL 8.180000305175781)
Descriptors: MW 413.5, ALogP 6.04, HBA 5, HBD 1, PSA 60.03, QED 0.38
Compound (SMILES): C[C@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(C2=C(F)C(O)C(F)(F)CC2)n1)C(F)(F)F
InChIKey: CECMHVJGNAFHKN-SFJPZXRQSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 453.31, ALogP 4.07, HBA 6, HBD 3, PSA 82.96, QED 0.58
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(NCc3cccc(C)c3)cc2C)n1
InChIKey: PJZZEDJYVFNUDU-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 323.4, ALogP 2.75, HBA 5, HBD 2, PSA 75.6, QED 0.76
Compound (SMILES): O=C1NC(=O)C(c2ccccc2)=C1Nc1ccc(N2CCCCC2)cc1
InChIKey: XHTPORBPEXCUMJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GST-tagged LXRalpha LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 347.42, ALogP 3.16, HBA 4, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CCOC2)cc1C(=O)Nc1ccccc1Cl
InChIKey: OGTKJCSTVATTEO-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5HT2B (unknown origin) expressed in FRT cells co-expressing ANO1 and YFP assessed as inhibition of 5HT-induced increase in iodide influx preincubated with compound for 10 mins followed by 5-HT addition and measured after 8 sec by YFP fluorescence quenching analysis
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 410.88, ALogP 2.67, HBA 5, HBD 2, PSA 93.73, QED 0.76
Compound (SMILES): COc1cc(Nc2ncc(-c3cncs3)c(-c3cc4ccccc4o3)n2)ccc1N1CCN(C)CC1
InChIKey: IGSBMQAGSUWMEO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee-1 (unknown origin) using Poly-Lys Tyr as substrate incubated for 60 mins in presence of ATP by ADP-Glo Kinase assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 498.61, ALogP 5.52, HBA 9, HBD 1, PSA 79.55, QED 0.33
Compound (SMILES): CSc1ccc(C[C@H](C)C(=O)O)cc1Nc1nc(N2CC[C@H](N(C)C)C2)cc(C(F)F)c1C#N
InChIKey: LPDOIXPRZOWBJV-HOCLYGCPSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 489.59, ALogP 4.76, HBA 7, HBD 2, PSA 92.49, QED 0.49
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N2
InChIKey: GVWHQAPTCRFPHF-XWEOTMIPSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of rat alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current by two electrode voltage-clamp assay
Measurement: IC50 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 1718.98
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc(C23CCC(CNC2)O3)nc2c(-c3cccs3)cnn12
InChIKey: FOAPOKAMERUIDZ-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 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 406.52, ALogP 3.44, HBA 7, HBD 2, PSA 80.13, QED 0.54
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2ncccc2[N+](=O)[O-])N=C(c2ccccc2)c2ccccc21
InChIKey: CMHLGNVOOWXWQY-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 563.62, ALogP 3.09, HBA 9, HBD 3, PSA 158.93, QED 0.23
Compound (SMILES): C[C@]1(c2cccc(Cl)c2F)CN(c2cc(OC(F)F)ccn2)C(=O)c2cnc(NC3CN(C(=O)[C@@H]4C[C@@H]4F)C3)c(F)c21
InChIKey: VWOREKMDOXLJNO-CIEINVKXSA-N
Target: AMPK alpha2/beta2/gamma3 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UGI9
Assay: Activation of human AMPK (alpha2/beta2/gamma3) transiently transfected in HEK293 cells assessed as phosphorylation at gamma3-Thr172 incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 607.97, ALogP 4.96, HBA 6, HBD 1, PSA 87.66, QED 0.38
Compound (SMILES): C=CCNC(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: MXFLBUKZKXRPTE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 19930 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.47, ALogP 4.59, HBA 4, HBD 3, PSA 88.05, QED 0.41
Compound (SMILES): COc1cccc(NC(=O)c2cccc(Nc3ccc4[nH]cc(C(N)=O)c4c3)c2)c1
InChIKey: RVZHGQAOUBEBPW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 400.44, ALogP 4.27, HBA 4, HBD 4, PSA 109.24, QED 0.39
Compound (SMILES): O=Cc1ccc(S(=O)(=O)N2CCNc3ccccc32)cc1
InChIKey: GOMXOBFYQBMFTF-UHFFFAOYSA-N
Target: 14-3-3 protein beta/alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P31946
Assay: Inhibition of human full length 14-3-3beta expressed in Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 302.36, ALogP 2.12, HBA 4, HBD 1, PSA 66.48, QED 0.88
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cnc4cc(C5CC5)c(=O)[nH]c4c3)CC2)c(F)n1
InChIKey: DNUQISWSATZUIK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) preincubated with compound for 10 mins followed by DNA and NAD+ addition and measured after 60 mins by chemiluminescence based envision reader analysis
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 436.49, ALogP 2.02, HBA 6, HBD 2, PSA 94.22, QED 0.59
Compound (SMILES): CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(C)=O)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIKey: VYOHGUPLOVGJNF-MPPVCLEJSA-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 = 313 nM (pChEMBL 6.5)
Descriptors: MW 786.01, ALogP 5.71, HBA 11, HBD 2, PSA 147.99, QED 0.21
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)cc1
InChIKey: RSSGSXWMZDJOIH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 493.39, ALogP 7.13, HBA 4, HBD 1, PSA 64.36, QED 0.3
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(C)cc1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: KEXTUOWDVUXPRP-SFHVURJKSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 425.58, ALogP 4.61, HBA 5, HBD 2, PSA 71.09, QED 0.55
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNC1CCC(C(=O)Nc2ccccc2N)CC1
InChIKey: HFSDKGXHYWUNCV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 520.68, ALogP 6.6, HBA 5, HBD 3, PSA 89.27, QED 0.23
Compound (SMILES): O=C(/C=C/c1ccc(F)cc1F)Nc1ccc2[nH]ccc2c1
InChIKey: GLMMKOIHKZFMGJ-QHHAFSJGSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 298.29, ALogP 4.1, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): COCCOc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CNCCCCCCc2cccc4c2CN(C2CCC(=O)NC2=O)C4=O)(c2ccccc2)O3)c1F
InChIKey: SFXCYGPPVQIJNK-BTHTYYMOSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Binding affinity to TEAD1 (208 to 426 residues)(unknown origin) extracted from Escherichia coli incubated for 1 hr by FP assay
Measurement: Ki = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 797.32, ALogP 6.25, HBA 8, HBD 3, PSA 149.29, QED 0.08
Compound (SMILES): CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)N1CC(OC)C1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIKey: PLMFWNXCVDDSEL-ZAVRPZOSSA-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 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 857.09, ALogP 5.61, HBA 12, HBD 2, PSA 160.46, QED 0.2
Compound (SMILES): O=C(/C=C/c1cccnc1)NCCCCCCN1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: SCGLAXGWXXEYCB-WYMLVPIESA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 596.71, ALogP 4.2, HBA 6, HBD 2, PSA 111.29, QED 0.19
Compound (SMILES): Cn1cnnc1C1(F)CCN(c2c(C#N)cc(C(F)(F)F)cc2-c2cnc3nn(C(C)(C)C)cc3c2)CC1
InChIKey: KDQDGIXEMMYSGE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of QPCT (unknown origin) using 19QLLFNKTKSVEFTFC33 as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF/TOF analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 526.54, ALogP 5.34, HBA 8, HBD 0, PSA 88.45, QED 0.34
Compound (SMILES): CC(C)Nc1nc(N[C@H](C)C(F)(F)F)nc(C2=CCC(F)CC2)n1
InChIKey: LGZWMLFOOITVBD-BFHBGLAWSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 347.36, ALogP 3.96, HBA 5, HBD 2, PSA 62.73, QED 0.79
Compound (SMILES): Cc1nc2ccc(CN3CCCN3C(=O)c3c(-n4nccn4)ccc(C)c3C)cc2s1
InChIKey: WAXDBALKGHRNSI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 432.55, ALogP 4.07, HBA 7, HBD 0, PSA 67.15, QED 0.49
Compound (SMILES): COc1cn(Cc2cccc(-c3ccncc3)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(Cl)nn1
InChIKey: SGNKUJXEEJSFKB-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 504.38, ALogP 5.52, HBA 7, HBD 0, PSA 74.83, QED 0.3
Compound (SMILES): O=C(O)c1[nH]c2c(c1-c1ccc(F)c(F)c1)CCc1ccccc1-2
InChIKey: SEHDSJKPTWMADO-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of N-terminal truncated NDM1 (1 to 49N residues) (unknown origin) extracted from Escherichia coli BL21(DE3) cells using FC5 as substrate preincubated for 10 mins followed by substrate addition and measured immediately by fluorescence based analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 325.31, ALogP 4.42, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): CCC(=O)N1CCC(CNC(=O)NC2CCN(C(=O)Cc3cccc(OC)c3)CC2)CC1
InChIKey: GJBYCIFZHSJUTC-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 6.13 nM (pChEMBL 8.210000038146973)
Descriptors: MW 444.58, ALogP 2.18, HBA 4, HBD 2, PSA 90.98, QED 0.67
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(C(=O)N5C[C@@H](C)N[C@@H](C)C5)cc4)n[nH]c3c2)c1Cl
InChIKey: IGVLTPORNWDRLK-QZJNOZQKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 565.5, ALogP 6.55, HBA 5, HBD 2, PSA 79.48, QED 0.28
Compound (SMILES): CC1(N)CCN(c2ccc(Nc3ncc(-c4cnco4)c(-c4cc5ccccc5o4)n3)cc2)CC1
InChIKey: HBVDIOKDMPYQHF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of Wee-1 (unknown origin) using Poly-Lys Tyr as substrate incubated for 60 mins in presence of ATP by ADP-Glo Kinase assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 466.55, ALogP 5.61, HBA 8, HBD 2, PSA 106.24, QED 0.34
Compound (SMILES): CC(Cc1ccccc1)C(=O)N1CC[C@@](O)(Cn2cnc3ccccc3c2=O)[C@H](F)C1
InChIKey: GGSGRHPCVAPVKO-DYAPCMDWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.49, ALogP 2.58, HBA 5, HBD 1, PSA 75.43, QED 0.68
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)OC4(CCN(C(=O)C6CC6)CC4)CC5=O)n3)nc2)CC1
InChIKey: QTPWEUYUFVRSNC-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 571.66, ALogP 3.91, HBA 9, HBD 1, PSA 103.79, QED 0.49
Compound (SMILES): C=CCN1C(=O)S/C(=C\c2ccc(N3CCN(c4ccccc4)CC3)cc2)C1=O
InChIKey: QPADSCDEOUVHEC-FXBPSFAMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using kynuramine as substrate by fluorometric assay
Measurement: IC50 = 5704 nM (pChEMBL 5.239999771118164)
Descriptors: MW 405.52, ALogP 4.24, HBA 5, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): CCc1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(OC2CCC(S(C)(=O)=O)CC2)c(CO)c1
InChIKey: OGOQNOOVNUDMBD-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 = 2152 nM (pChEMBL 5.670000076293945)
Descriptors: MW 535.73, ALogP 4.4, HBA 6, HBD 1, PSA 100.98, QED 0.54
Compound (SMILES): Cl.Cl.O=C(NCc1ccc(OCC(O)CN2CCN(c3cccc(Cl)c3Cl)CC2)cc1)N(Cc1ccc(F)cc1)C1CCNCC1
InChIKey: RNOMFGBDRZCYLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5HTR2A (unknown origin) assessed as inhibition of 5-HTR2A
Measurement: IC50 = 91.83 nM (pChEMBL 7.039999961853027)
Descriptors: MW 644.62, ALogP 5.16, HBA 6, HBD 3, PSA 80.31, QED 0.27
Compound (SMILES): O=C1C[C@H]2CCCN2C(=O)c2cncc(c2)/C=C/CCCCCOC(=O)[C@@H](Cc2ccc(Cl)cc2)N1
InChIKey: QQCDLDDDFKLBFB-AISPFEKNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 510.03, ALogP 4.59, HBA 5, HBD 1, PSA 88.6, QED 0.6
Compound (SMILES): CCC(=O)Nc1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)c(F)c3)CC2)cc1
InChIKey: FBHPUSWEUUYBHH-RZDIXWSQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 483.46, ALogP 5.58, HBA 4, HBD 3, PSA 88.69, QED 0.45
Compound (SMILES): Cc1cccc(Cn2nc3c(c2C(=O)NCCCCCCC(=O)NO)CCc2cc(-c4c(C)noc4C)ccc2-3)c1
InChIKey: YIZMLYHXXSIHDS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 555.68, ALogP 5.46, HBA 7, HBD 3, PSA 122.28, QED 0.13
Compound (SMILES): CN1C2CC1CN(c1ccc(Nc3ncc4cc(C#N)c(=O)n(C5CCCC5)c4n3)cc1)C2
InChIKey: XSKYIXVHFGAIBP-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 441.54, ALogP 3.41, HBA 8, HBD 1, PSA 90.08, QED 0.66
Compound (SMILES): CC(C)n1cc(-n2cc(C(=O)Nc3ccc(C(=O)O)cc3)c3c4ccccc4n(C)c(=O)c32)cn1
InChIKey: VKTFFOFGZJSRPI-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 = 81.6 nM (pChEMBL 7.090000152587891)
Descriptors: MW 469.5, ALogP 4.21, HBA 7, HBD 2, PSA 111.15, QED 0.4
Compound (SMILES): CS(=O)(=O)Nc1cccc(NC(=O)c2cc(-c3ccncc3)cs2)c1
InChIKey: NFROEWKWGRSUBH-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 373.46, ALogP 3.43, HBA 5, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): Cc1ccc(CC(=O)Nc2cc(C(=O)NCCOCCOCCOCCNC(=O)CCCC[C@H]3SC[C@H]4NC(=O)N[C@H]43)cc(-c3nc4ccccc4[nH]3)c2)cc1
InChIKey: VELHXEODEHLYLA-SKCCLWIMSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at human P2Y14R stably expressed in HEK293 cells assessed as inhibition of UDPG-induced cAMP accumulation at 100 nM incubated for 30 mins in presence of forskolin by cAMP-Glo assay relative to control
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 785.97, ALogP 4.34, HBA 9, HBD 6, PSA 184.8, QED 0.05
Compound (SMILES): Cc1cc(NC(=O)c2cc(-c3cccc(C(F)(F)F)c3)oc2C)sn1
InChIKey: PUZKEDJXBCUJJK-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 366.36, ALogP 5.29, HBA 4, HBD 1, PSA 55.13, QED 0.69
Compound (SMILES): N[C@H](CNC(=O)c1ccc2ccccc2c1)C(=O)O
InChIKey: LZLGOMMSUKAEOX-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Agonist activity at GluN1/GluN2A (unknown origin) expressed in xenopus laevis oocytes by two-electrode voltage-clamp method
Measurement: EC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 258.28, ALogP 0.98, HBA 3, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): CN(C(=O)OC(C)(C)C)C1CCN(c2cccc3c(C4CCC(=O)NC4=O)nn(C)c23)CC1
InChIKey: YBPZJUHHSYIYJI-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 = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 455.56, ALogP 2.93, HBA 7, HBD 1, PSA 96.77, QED 0.72
Compound (SMILES): O=C(CSc1nc(-c2cccs2)c(-c2cccs2)[nH]1)NC(=O)NC1CCCC1
InChIKey: IYJIZANBYPTAMG-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of 6 His-tagged Helicobacter pylori MurI ATCC 700824 extracted from Escherichia coli BL21 DE3 cells assessed as turnover of D-glutamate to L-glutamate incubated for 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 432.6, ALogP 4.73, HBA 6, HBD 3, PSA 86.88, QED 0.49
Compound (SMILES): COc1cc2c(N(C)C3CCN(C(C)C)CC3)nc(N3CCCCCCCCC3)nc2cc1OCCCN1CCCCC1
InChIKey: JFGVNKRBFWDOBO-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 594.89, ALogP 6.75, HBA 8, HBD 0, PSA 57.2, QED 0.28
Compound (SMILES): COc1ccc(-c2ccc(Cc3sc4c(c3C(=O)NC3CC5(C3)CC(C(=O)O)C5)CCOC4)cc2)cc1
InChIKey: YGJNZABIFWMYSN-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 1327.5 nM (pChEMBL 5.880000114440918)
Descriptors: MW 517.65, ALogP 5.46, HBA 5, HBD 2, PSA 84.86, QED 0.43
Compound (SMILES): CC(=O)c1ccc(S(=O)(=O)NC(=O)Nc2c(-c3ccc([N+](=O)[O-])cc3)ccc3c2CCC3)cc1
InChIKey: YFZAPIJANYAIRS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 479.51, ALogP 4.46, HBA 6, HBD 2, PSA 135.48, QED 0.3
Compound (SMILES): CCc1cc(Nc2ccccc2)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: LWNFUGUKAIZDGN-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 131.04 nM (pChEMBL 6.880000114440918)
Descriptors: MW 430.56, ALogP 5.11, HBA 6, HBD 2, PSA 73.39, QED 0.57
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3cc(CNC(=O)C4CC5(CCN(CCNC(=O)c6nccs6)CC5)C4)ccc23)c1
InChIKey: XPACFNSAVPPPDV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 670.9, ALogP 5.29, HBA 8, HBD 3, PSA 114.51, QED 0.2
Compound (SMILES): O=C(NC1(c2cccnc2)CC1)c1cnc(OCC(F)(F)c2ccc(F)c(F)c2)cn1
InChIKey: QUFKHIRAWLAEMU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of human GluN1/GluN2A expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 432.38, ALogP 3.74, HBA 5, HBD 1, PSA 77, QED 0.58
Compound (SMILES): N[C@H](CNC(=O)c1ncc(Cc2ccccc2)[nH]1)C(=O)O
InChIKey: XCMXYGBXFGTSMY-LLVKDONJSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 288.31, ALogP 0.14, HBA 4, HBD 4, PSA 121.1, QED 0.6
Compound (SMILES): Cc1cc(=O)oc2cc(NC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)ccc12
InChIKey: IVLUDTDHDDLIHI-UHFFFAOYSA-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 prior to assay by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 532.53, ALogP 3.94, HBA 7, HBD 2, PSA 125.09, QED 0.38
Compound (SMILES): O=C(O)c1ccc(N2CCN(CCCN3C(=O)CCc4ccccc43)CC2)cc1
InChIKey: QRSGZIJEMSDTJK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 393.49, ALogP 2.88, HBA 4, HBD 1, PSA 64.09, QED 0.82
Compound (SMILES): Cc1cc(-c2ccc(C(=O)O)cc2)ccc1OCc1c(-c2c(Cl)cccc2Cl)noc1C1CC1
InChIKey: LNABOTSAKNZRRC-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) incubated for 3 hrs in presence of fluorescein-coactivator peptide by TR-FRET analysis
Measurement: EC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 494.37, ALogP 7.78, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): CCN1CCN(c2ncnc3c2ccn3[C@@H]2C[C@H](CCc3ccc4cc(Br)c(N)nc4c3)[C@@H](O)[C@H]2O)CC1
InChIKey: ZABXAQCFIXXTKT-KTEAYJLESA-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 580.53, ALogP 3.38, HBA 9, HBD 3, PSA 116.56, QED 0.32
Compound (SMILES): O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)Cn1c[n+](Cc2cc(Cl)ccc2Cl)c2ccccc21.[Br-]
InChIKey: YMLUDQUWANHWSK-SNYZSRNZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 193.02 nM (pChEMBL 6.710000038146973)
Descriptors: MW 666.47, ALogP 8.75, HBA 2, HBD 2, PSA 49.94, QED 0.13
Compound (SMILES): CCCCCCC(CC)C(=O)Oc1ccc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(C)C)cc1OC
InChIKey: NHLFZQQRFSBVEJ-GWGWRSRRSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 689.85, ALogP 4.26, HBA 10, HBD 3, PSA 175.43, QED 0.07