lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2nc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(OC)c3)ncc2Cl)cc1Cl
InChIKey: PWTPVSWTQCIBGE-IYBDPMFKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 V561M mutant (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 2.03 nM (pChEMBL 8.6899995803833)
Descriptors: MW 542.47, ALogP 5.59, HBA 8, HBD 4, PSA 103.44, QED 0.27
Compound (SMILES): O=C(Cc1nnn[nH]1)NCCc1ccccc1
InChIKey: IGPVTXOEQKVWEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow technique
Measurement: Ki = 7690 nM (pChEMBL 5.110000133514404)
Descriptors: MW 231.26, ALogP 0.1, HBA 4, HBD 2, PSA 83.56, QED 0.76
Compound (SMILES): CN1C2CC1CN(c1ccc(Nc3ncc4ccn(CC5CCOC5)c4n3)cc1)C2
InChIKey: KPRFYHZEMHWPGX-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Binding affinity to NanoLuc fused-NUAK1 (unknown origin) transfected in HEK293 cells assessed as target engagement incubated for 90 mins in presence of K5 tracer using NanoGlo as substrate by Nano BRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 404.52, ALogP 3.1, HBA 7, HBD 1, PSA 58.45, QED 0.71
Compound (SMILES): CC[C@@H](c1cn(-c2ccc(C(=O)OC)cc2)nn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: WQHWXGCEKKRZRH-QFIPXVFZSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human PKa using H-Pro-Phe-Arg-AMC as substrate incubated for 15 mins by fluorescence reader analysis
Measurement: IC50 = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 580.43, ALogP 4.78, HBA 11, HBD 0, PSA 118.95, QED 0.24
Compound (SMILES): Nc1ccccc1C(=O)/C=C/c1cnc2ccccc2c1
InChIKey: XNPHTXPHEGWNFI-MDZDMXLPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 (unknown origin) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 16930 nM (pChEMBL 4.769999980926514)
Descriptors: MW 274.32, ALogP 3.71, HBA 3, HBD 1, PSA 55.98, QED 0.45
Compound (SMILES): C[C@]1(CO)CN=C(Nc2cc(F)c(Oc3ccnc4[nH]cc(C5(C(F)(F)F)CCC5)c34)c(F)c2)OC1
InChIKey: FIAWROLRNZEGPU-JOCHJYFZSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of MAP4K1 in human Jurkat E6.1 cells expressing FLAG-tagged human SLP76 assessed as inhibition of SLP76 phosphorylation at Ser376 residue incubated for 30 mins in presence of anti-CD3 antibody and anti-IgG crosslinking antibody by HTRF assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 510.46, ALogP 5.41, HBA 6, HBD 3, PSA 91.76, QED 0.4
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(Cc5cnco5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: FQYNPMWWSFYMAG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant human PLK1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 567.65, ALogP 3.44, HBA 12, HBD 2, PSA 130.37, QED 0.26
Compound (SMILES): CCCCC(=O)n1cc(Cc2ccccc2)c2cc(-c3ccccc3-c3nnn[nH]3)ccc21
InChIKey: GKOLRFPEZBRSQS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at human AT1 receptor expressed in CHO-K1 cells co-expressing GNA14 assessed as inhibition of Val5-Angiotensin-II induced IP-1 accumulation incubated for 90 mins by HTRF assay
Measurement: IC50 = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 435.53, ALogP 5.91, HBA 5, HBD 1, PSA 76.46, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(Cc3sc4c(c3C(=O)NCc3ccc(C(=O)O)cc3)CCOC4)cc2)cc1
InChIKey: WQMBPDHCNACWJU-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 3.58 nM (pChEMBL 8.449999809265137)
Descriptors: MW 513.62, ALogP 5.72, HBA 5, HBD 2, PSA 84.86, QED 0.32
Compound (SMILES): CC1(C)CC[C@@H](OC(=O)/C=C/c2ccccc2)[C@]2(C)C(C=O)C(C=O)=C[C@H](O)[C@@]12C
InChIKey: WHBZQNQHXDXXKY-GXJRWYLOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.51, ALogP 3.76, HBA 5, HBD 1, PSA 80.67, QED 0.45
Compound (SMILES): CCCCNNC(=O)c1ccc(CN(CC(=O)NCc2ccccc2)C(=O)c2ccc(N(C)C)cc2)cc1
InChIKey: DDLLLFZKKYPROE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6-his/FLAG tagged full length human recombinant HDAC1 (1 to 482 end residues) expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 515.66, ALogP 3.75, HBA 5, HBD 3, PSA 93.78, QED 0.24
Compound (SMILES): Cc1c(N)cccc1-c1cn(-c2ccc(NC(=O)CCCCC(=O)NO)cc2)c2ccc(C#N)cc12
InChIKey: AAMVZGPPOVIPQL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 224.2 nM (pChEMBL 6.650000095367432)
Descriptors: MW 481.56, ALogP 5.06, HBA 6, HBD 4, PSA 133.17, QED 0.12
Compound (SMILES): Cc1nocc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: YQZVBMDHUHSULL-DEOSSOPVSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 491.59, ALogP 3.07, HBA 8, HBD 3, PSA 112.75, QED 0.4
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN(c3nc4cc(Cl)ccc4o3)C[C@@H]2C)c1
InChIKey: WSFZJZALHUICKW-INIZCTEOSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Displacement of [3H]5IBOM from OX2R (unknown origin) transfected in CHO cells assessed as inhibition constant incubated for 1.5 hrs by automated gamma-counter analysis
Measurement: Ki = 9.79 nM (pChEMBL 8.010000228881836)
Descriptors: MW 450.93, ALogP 4.11, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5ccccc5c4)c(Cl)c3)sc3c2CCOC3)cc1
InChIKey: ANUFPQNTVXDJMX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 568.09, ALogP 7.51, HBA 4, HBD 2, PSA 75.63, QED 0.21
Compound (SMILES): CCCN(CCO)c1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4COC[C@H]4O)ccc3OC)c12
InChIKey: APBSVHKBQUFYLP-FYYLOGMGSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in HEK-Blue hTLR8 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 520.63, ALogP 2.28, HBA 10, HBD 4, PSA 130.92, QED 0.24
Compound (SMILES): NS(=O)(=O)c1cccc(CCN(CCc2ccccc2)CC2CCC2)c1
InChIKey: KVIGVYSUKMKGQD-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cells assessed as beta-arrestin 2 recruitment
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 372.53, ALogP 3.22, HBA 3, HBD 1, PSA 63.4, QED 0.73
Compound (SMILES): O=c1c(NCCc2cccc(F)c2)c(Nc2ccc(Cl)cc2)c1=O
InChIKey: STVHTXVRTACVST-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Negative allosteric modulation of human CB1 receptor extracted from HEK293 cell membrane in presence of [35S]GTP-gammaS
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 344.77, ALogP 3.47, HBA 4, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1ccc(C#N)cc1
InChIKey: BFQWMKDWLDCQRN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by automatic patch clamp assay
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 475.47, ALogP 2.57, HBA 8, HBD 1, PSA 105.84, QED 0.59
Compound (SMILES): CCN1CCN(Cc2ccc(C(=O)Nc3cccc(-c4cn(-c5ccc(S(N)(=O)=O)cc5)nn4)c3)cc2C(F)(F)F)CC1
InChIKey: UOXFERKBZGMAJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 943 nM (pChEMBL 6.03000020980835)
Descriptors: MW 613.67, ALogP 3.99, HBA 8, HBD 2, PSA 126.45, QED 0.31
Compound (SMILES): Cc1nn(C)c(C)c1-c1cc(OC2CCOC2)cc(-c2ccnc3nc[nH]c23)c1F
InChIKey: QRPFCBXGZLKXBK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (K57 to E168 residues) (unknown origin) expressed in Escherichia coli BL21 by MicroScale Thermophoresis assay
Measurement: Kd = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 407.45, ALogP 3.95, HBA 6, HBD 1, PSA 77.85, QED 0.55
Compound (SMILES): O=C(/C=C/C(F)(F)F)N1Cc2nc(-c3cc(-c4c(F)cccc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: QACXPUBRCKCUFK-GQCTYLIASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 516.41, ALogP 4.77, HBA 6, HBD 0, PSA 76.8, QED 0.29
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5[nH]ccc5c4)c(Cl)c3)sc3c2CCOC3)cc1
InChIKey: FTYHCMGLPUFBEH-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 557.07, ALogP 6.84, HBA 4, HBD 3, PSA 91.42, QED 0.2
Compound (SMILES): COc1ccc(CCc2nc3cc(OC)cc(OC)c3c(=O)[nH]2)cc1
InChIKey: BXOSQRKYXCSDPG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD2 (349 to 460 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 340.38, ALogP 2.73, HBA 5, HBD 1, PSA 73.44, QED 0.75
Compound (SMILES): C=CC(=O)[C@H]1CC[C@H](C(=O)N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)CC1
InChIKey: WEJHOUSHDVRUKL-MGPQQGTHSA-N
Target: Cyclin-dependent kinase 13/Cyclin-K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK13/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 2739 nM (pChEMBL 5.559999942779541)
Descriptors: MW 392.89, ALogP 2.71, HBA 6, HBD 1, PSA 84.42, QED 0.75
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: KXSXEHJQKDOLTD-HZKWGWTGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibition of human alpha7 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current incubated for 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 120.9 nM (pChEMBL 6.920000076293945)
Descriptors: MW 2455.79
Compound (SMILES): CN(C(=O)N[C@@H]1COCC1(F)F)C1(c2ccncc2)CC1
InChIKey: WRNQSKDLXPYNMH-LLVKDONJSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 expressed in human SH-SY5Y cells assessed as SARM1 P1a activity measured after 60 mins by cellular assay
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 297.31, ALogP 1.75, HBA 3, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CC(=O)N2CCCC2)CC1
InChIKey: MFQFTNKWDXKFMJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR extracted from CHO cell membranes incubated for 90 mins at pH 6.4 by micro-beta scintillation counting analysis
Measurement: Ki = 5492.5 nM (pChEMBL 5.260000228881836)
Descriptors: MW 343.47, ALogP 2.52, HBA 3, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): CC1(C)C2CN(c3ncc(C(=O)N4CCC5(CCOCC5)C4)s3)CC21
InChIKey: BVMDBIMDKOLUOZ-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of recombinant human biotinidase using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins by microplate reader assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 361.51, ALogP 2.88, HBA 5, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): CCCc1ccc(OCc2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: LNHZEWNUYRPGEH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 357.45, ALogP 4.27, HBA 5, HBD 1, PSA 60.81, QED 0.76
Compound (SMILES): COc1cc(-c2ccc(Cc3sc4c(c3C(=O)NCc3ccc(C(=O)O)cc3)CCOC4)cc2)cc(OC)c1OC
InChIKey: CELADJOHMFNKMF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at EP4 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 11.93 nM (pChEMBL 7.920000076293945)
Descriptors: MW 573.67, ALogP 5.73, HBA 7, HBD 2, PSA 103.32, QED 0.25
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(C)c(C)nc21
InChIKey: MIABDRBZSIENRD-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to recombinant human PKMYT1 incubated for15 mins by HTRF assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 341.37, ALogP 1.04, HBA 7, HBD 3, PSA 129.16, QED 0.64
Compound (SMILES): CCOc1ccc2c(c1)OCC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)=C2
InChIKey: OYKKTSRSBJNQIN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 3.12, HBA 5, HBD 1, PSA 89.21, QED 0.84
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3ccccc3F)nc2n1-c1ccc2c(c1)CC[C@@H]2NC(=O)c1ccc(O)c(C=O)c1
InChIKey: GHXGOOWDRPBKIJ-MHZLTWQESA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Nano Luc-fused wild type AKT2 (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 <= 100 nM (pChEMBL 7)
Descriptors: MW 584.61, ALogP 5.81, HBA 8, HBD 3, PSA 136.02, QED 0.21
Compound (SMILES): Cn1cc(-c2ccc(-c3n[nH]c4ncc(-c5ccc6c(c5)CCC(N5C7COCC5C7)CC6)cc34)cc2)cn1
InChIKey: UQOISYGQDNDMPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Binding affinity to AXL (unknown origin) expressed in HEK293 cells transfected with Nano-Luc fusion vector assessed as dissociation constant by measuring decrease in BRET signal preincubated for 1 hr followed by K-5 NanoBRET tracer addition incubated for 2 hrs
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 516.65, ALogP 5.41, HBA 6, HBD 1, PSA 71.86, QED 0.32
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc3ccccc3n2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: LFBQMFKYJNIITN-XODNFHPESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 837.5 nM (pChEMBL 6.079999923706055)
Descriptors: MW 529.02, ALogP 4.73, HBA 6, HBD 2, PSA 114.51, QED 0.2
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3ccc(F)cc3)cc12
InChIKey: KNKPPRHSHGDZBX-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 455.53, ALogP 4.1, HBA 4, HBD 4, PSA 103.45, QED 0.2
Compound (SMILES): CC(=O)N1CCC(N2CCCCCN3/C(=N/S(=O)(=O)c4ccc(O)c(c4)C2=O)Sc2c(Cl)ccc(O)c23)CC1
InChIKey: DQYUAYMBULQLKX-SGEDCAFJSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GDP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 558 nM (pChEMBL 6.25)
Descriptors: MW 593.13, ALogP 4.05, HBA 8, HBD 2, PSA 130.82, QED 0.51
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1-c1cccc(CN(C)C)c1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: NFGBLTRSLXBEKH-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 19.05 nM (pChEMBL 7.71999979019165)
Descriptors: MW 533.59, ALogP 4.62, HBA 10, HBD 2, PSA 136.19, QED 0.31
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2cnn(-c3ccc(S(N)(=O)=O)cc3)c2-c2ccccc2)cc1
InChIKey: MXLXCMKBWPBWPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 505.56, ALogP 4.01, HBA 7, HBD 3, PSA 145.41, QED 0.32
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C(=O)Oc1ccc(C#N)cc1
InChIKey: YUTDCUCGAOGFDD-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 51.35 nM (pChEMBL 7.289999961853027)
Descriptors: MW 579.62, ALogP 3.63, HBA 11, HBD 1, PSA 152.45, QED 0.25
Compound (SMILES): Nc1cc(-c2c[nH]c3ccccc23)nn1-c1nc(Nc2ccc(Br)cc2)nc(N2CCOCC2)n1
InChIKey: XGMVZQXAYCWSTR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) by ADP-Glo assay
Measurement: IC50 = 136.4 nM (pChEMBL 6.869999885559082)
Descriptors: MW 532.41, ALogP 4.13, HBA 9, HBD 3, PSA 122.8, QED 0.31
Compound (SMILES): Cc1ccc(Nc2ncc(C3CCN(C)CC3)c(N[C@H]3CC[C@H](O)CC3)n2)cc1
InChIKey: GUTSDMYTJIMAIH-KESTWPANSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 395.55, ALogP 4.05, HBA 6, HBD 3, PSA 73.31, QED 0.71
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: OFZLWCJPSURMOO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 5248.07 nM (pChEMBL 5.28000020980835)
Descriptors: MW 417.48, ALogP 4.2, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(NC(C)=O)c(C)c2)n1
InChIKey: NSYVJZVPUAYCFT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of His-tagged recombinant ARK1C2 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 359.45, ALogP 2.96, HBA 5, HBD 2, PSA 91.92, QED 0.45
Compound (SMILES): N#Cc1ccc2c(c1)c(-c1ccc(N)c(F)c1)cn2-c1ccc(OCCCCCC(=O)NO)cc1
InChIKey: VMEYJRLRPDMXNG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 201.9 nM (pChEMBL 6.699999809265137)
Descriptors: MW 472.52, ALogP 5.34, HBA 6, HBD 3, PSA 113.3, QED 0.13
Compound (SMILES): F[C@H]1CCNC[C@@H]1Nc1cccc(-c2cnc3cc(-c4ncc[nH]4)ccn23)n1
InChIKey: GJMNFLBPIHSIRV-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 377.43, ALogP 2.9, HBA 6, HBD 3, PSA 82.93, QED 0.51
Compound (SMILES): CCOc1c(F)ccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: ORWXJPCSZPDKMM-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK in human skeletal myocyte using BCKDHA as substrate assessed as inhibition of substrate phosphorylation incubated for 60 mins by AlphaLISA surefire ultra assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 352.33, ALogP 5.08, HBA 3, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): C=CCn1c(C)nc2c(c(C(N)=O)c(N)n2-c2c(C)ccc(O)c2C)c1=O
InChIKey: WXDRYSDSUIZBAG-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Binding affinity to recombinant human PKMYT1 incubated for15 mins by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 367.41, ALogP 1.69, HBA 7, HBD 3, PSA 129.16, QED 0.6
Compound (SMILES): O=C(NC[C@H](OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO)c1cc[nH]n1
InChIKey: KUNJTBDFQSBLDP-VWLOTQADSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 503.56, ALogP 1.46, HBA 7, HBD 4, PSA 128.81, QED 0.2
Compound (SMILES): CCn1/c(=N/S(=O)(=O)c2ccc(O)c(C(=O)N3CCC(N)CC3)c2)sc2c(Cl)ccc(O)c21
InChIKey: DIYOMVIXJILUKO-FLFQWRMESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GMPPNP-bound KRas G12D mutant (unknown origin) assessed as dissociation constant by 1H NMR analysis
Measurement: Kd = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 511.03, ALogP 2.64, HBA 8, HBD 3, PSA 138.22, QED 0.49
Compound (SMILES): [2H]C([2H])([2H])c1cc(C#N)cc(C([2H])([2H])[2H])c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: ZTRXHQCTETXYCC-WFGJKAKNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by manual patch-clamp electrophysiology
Measurement: IC50 = 932 nM (pChEMBL 6.03000020980835)
Descriptors: MW 548.69, ALogP 4.7, HBA 9, HBD 2, PSA 134.23, QED 0.34
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: JDHPECIBFUYLSB-UHFFFAOYSA-N
Target: Transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63380
Assay: Displacement of [3H]-nisoxetine from NET in rat hippocampal membrane incubated for 8 hrs by liquid scintillation counting method
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 333.82, ALogP 4.14, HBA 4, HBD 0, PSA 30.93, QED 0.79
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1Cl
InChIKey: CEJGKZJTYFQXME-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 694.14, ALogP 6.62, HBA 8, HBD 2, PSA 116.34, QED 0.18
Compound (SMILES): O=C1S/C(=C\c2ccc(N3CCN(C4CCCCC4)CC3)cc2)C(=O)N1Cc1ccccc1
InChIKey: IFZBWEUOSIASKY-PLRJNAJWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using benzylamine as substrate by fluorometric assay
Measurement: IC50 = 2735 nM (pChEMBL 5.559999942779541)
Descriptors: MW 461.63, ALogP 5.38, HBA 5, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCCNC(=N)N)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2[C@@H](C)O)cc1
InChIKey: WYRPWURZGZMBJK-XHABJPAQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 780.12, ALogP 2.28, HBA 7, HBD 9, PSA 205.38, QED 0.04
Compound (SMILES): CCc1c(N2CCN(C(=O)C3=C4NC=CC4CC=N3)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: FCCGXSWFYGNEQE-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 691.71, ALogP 3.29, HBA 11, HBD 2, PSA 138.46, QED 0.39
Compound (SMILES): COCC(N)c1cncc(NC(=O)c2c(N)ncn(-c3c(Cl)cc(C(F)F)cc3Cl)c2=O)c1
InChIKey: UPZRPUKDUQZNPI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of full length human GSK3beta extracted from baculovirus expression system using 5-FAM-KRREILSRRPpSYR-COOH as substrate preincubated for 45 mins followed by substrate addition measured after 120 mins
Measurement: IC50 = 152.5 nM (pChEMBL 6.820000171661377)
Descriptors: MW 499.31, ALogP 3.35, HBA 8, HBD 3, PSA 138.15, QED 0.45
Compound (SMILES): Cc1oc(CN(C)C(=O)C2=Cc3cc(F)ccc3OC2)cc1C(=O)O
InChIKey: OROQSZFBFQUZJC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.33, ALogP 2.86, HBA 4, HBD 1, PSA 79.98, QED 0.92
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCCc2ccccc2)n1
InChIKey: UNKJAMGSORSCHR-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 323.4, ALogP 2.48, HBA 5, HBD 2, PSA 75.6, QED 0.73
Compound (SMILES): CCc1csc(NC(=O)c2cc(O[C@@H]3CCOC3)c3sccc3n2)n1
InChIKey: ZNVNCQQKSJNVGE-LLVKDONJSA-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 = 2557 nM (pChEMBL 5.590000152587891)
Descriptors: MW 375.48, ALogP 3.74, HBA 7, HBD 1, PSA 73.34, QED 0.74
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H]([C@@H](C)O)N(CCc4ccc(F)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCO)cc1
InChIKey: JKUYVDKCUJFPCY-RNIMAKJVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 752.98, ALogP 1.51, HBA 8, HBD 7, PSA 172.94, QED 0.09
Compound (SMILES): O=C(O)C[C@H](CN1CC[C@](F)(CCc2ccc3c(n2)NCCC3)C1)c1cccc(N2CCOCC2)c1
InChIKey: HKDUWRRLEDNORE-QDPGVEIFSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.63, ALogP 3.88, HBA 6, HBD 2, PSA 77.93, QED 0.55
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3cccc(C(F)(F)F)c3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LFBPMRQLXJMBCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 81.5 nM (pChEMBL 7.090000152587891)
Descriptors: MW 531.52, ALogP 4.86, HBA 6, HBD 3, PSA 128.34, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccccc1-c1nnc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)o1
InChIKey: RVFYSKPWTNJSFQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 29890 nM (pChEMBL 4.519999980926514)
Descriptors: MW 489.96, ALogP 5.21, HBA 7, HBD 0, PSA 88.54, QED 0.26
Compound (SMILES): CC(C)c1cccc(OCCCCCOc2cccc(C(C)C)cc2=O)c(=O)c1
InChIKey: FFUJCVKWXJMNDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 396.53, ALogP 5.28, HBA 4, HBD 0, PSA 52.6, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc(C(F)(F)F)c1
InChIKey: FIBDKSNIENIGEX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of His-tagged KIT D816H mutant (unknown origin) extracted from Escherichia coli BL21 (DE3) by HTRF analysis
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 489.46, ALogP 4.83, HBA 5, HBD 2, PSA 88.39, QED 0.32
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2ccc(C)cc2C)n1
InChIKey: GEFQMLDLQCULQH-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.43, ALogP 3.06, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(CN[C@@H]2C[C@H]2c2ccccc2)cc1)NO
InChIKey: VJUQNISKRVVXHQ-FCHUYYIVSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) demethylase-mediated FAD-dependent H2O2 production by fluorescence coupling enzyme assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 409.53, ALogP 4.12, HBA 4, HBD 4, PSA 90.46, QED 0.24
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O)[C@@H](C)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: VLHQPNHWPBDJLF-HNJIRLHQSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in 2%HSA treated human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins with 2% HSA pretreated compound by HTRF assay
Measurement: EC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 3928.59
Compound (SMILES): CCN1C(=O)/C(=C2/C(=O)Nc3ccc(C)cc32)S/C1=N\Nc1ccc(S(N)(=O)=O)cc1
InChIKey: QNNAZUQZVCUGMA-XRUXVDJSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 236.6 nM (pChEMBL 6.630000114440918)
Descriptors: MW 457.54, ALogP 2.28, HBA 7, HBD 3, PSA 133.96, QED 0.48
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc(Br)cc2O)c(SCc2ccccc2)cc1Cl
InChIKey: CZJLZWUPEVCDNT-OPEKNORGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 554.88, ALogP 4.51, HBA 6, HBD 3, PSA 121.85, QED 0.23
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1cccc(C(=O)NO)c1)S2
InChIKey: DIEDYJAVDLECHD-NVNXTCNLSA-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 420 nm illumination by fluorogenic assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 327.36, ALogP 3.14, HBA 5, HBD 2, PSA 75.63, QED 0.51
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCCNC(=N)N)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2Cc2c[nH]cn2)cc1
InChIKey: HLNBBRSQQMCGMI-IGMOWHQGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 816.16, ALogP 2.86, HBA 7, HBD 9, PSA 213.83, QED 0.04
Compound (SMILES): S=C(NCc1ccccc1)Nc1cc(Cl)cc(Cl)c1
InChIKey: FMKDELVAWIDOFD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 311.24, ALogP 4.48, HBA 1, HBD 2, PSA 24.06, QED 0.82
Compound (SMILES): CNC(=O)c1ccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)cc1
InChIKey: GKUPRYOZMOVPPB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 385.43, ALogP 4.03, HBA 4, HBD 3, PSA 88.05, QED 0.5
Compound (SMILES): O=C(Oc1cccccc1=O)C12CC3CC(CC(C3)C1)C2
InChIKey: NKRFBYYUQMXLNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.36, ALogP 3.17, HBA 3, HBD 0, PSA 43.37, QED 0.78
Compound (SMILES): Oc1ccccc1CN1CCC2(CC1)CC(CCc1ccccc1)CCO2
InChIKey: YBHIJVAASMDUIS-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 365.52, ALogP 4.79, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): c1cc2c(cc1C1CCOC3(CCN(CC4CCCCC4)CC3)C1)CCO2
InChIKey: VJMVPQVUJZDQLG-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]di-o-tolylguanidine from sigma 2 receptor in rat liver membrane assessed as inhibition constant by competitive receptor binding assay
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 369.55, ALogP 4.93, HBA 3, HBD 0, PSA 21.7, QED 0.75
Compound (SMILES): CCC(C(=O)Nc1cc(NC2CNC2)ccc1C)n1cc(F)cc2nc(SCc3ccc(F)cc3)nc1-2
InChIKey: ICPWYDDEGIDPBK-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 FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 522.63, ALogP 5.24, HBA 7, HBD 3, PSA 83.87, QED 0.26
Compound (SMILES): CN(C)C(=O)c1nccc(Nc2c(NC3CCCCC3)c(=O)c2=O)c1O
InChIKey: VBBZXMLXQJHBIU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Displacement of [3H]-(R)-3-hydroxy-4-((2-((1-(4-isopropylfuran-2-yl)propyl)amino)-3,4-dioxocyclobut-1-en-1-yl)amino)-N,N-dimethylpicolinamide from C-terminal GFP-His10-tagged wild-type CCR6 (28 to 342 residues)(unknown origin) expressed in HEK293T cells incubated for 2 hrs
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.4, ALogP 1.57, HBA 7, HBD 3, PSA 111.63, QED 0.7
Compound (SMILES): C[C@H]1CN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(C(C)(C)C)c4)n3)n2)C[C@H](C)O1
InChIKey: ZAOSGNPEASBQMT-IRXDYDNUSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 496.64, ALogP 3.74, HBA 8, HBD 2, PSA 101.38, QED 0.54
Compound (SMILES): O=c1c(-c2ccc3ncn(C4CCCC4)c3c2)nc2cnc(NCC(F)(F)F)nc2n1-c1ccc(OC(F)F)cc1
InChIKey: JCEIAOUGQKNFQR-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 571.51, ALogP 5.88, HBA 9, HBD 1, PSA 99.75, QED 0.24
Compound (SMILES): Cl.O=S(=O)(O)c1ccc(Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: BAQPNVHSPFFNRT-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by fluorescence based SynergyH1 plate reader analysis
Measurement: Ki = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 400.4, ALogP 4.82, HBA 5, HBD 2, PSA 79.29, QED 0.61
Compound (SMILES): CCc1cc(Nc2cc(C)on2)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: GQOWNNDCPHDPGQ-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (332 to 460 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 129.09 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.53, ALogP 4.4, HBA 8, HBD 2, PSA 99.42, QED 0.59
Compound (SMILES): C/C(=N\OCc1cn(Cc2ccccc2)nn1)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: QOOPOZIYVLQXIV-MFKUBSTISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 assessed as CO2 hydration by zinc-based catalytic mechanism based assay
Measurement: Ki = 42.7 nM (pChEMBL 7.369999885559082)
Descriptors: MW 466.53, ALogP 1.8, HBA 10, HBD 1, PSA 143.17, QED 0.31
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C(=O)Oc1ccc(Cl)cc1Cl
InChIKey: RZVJXYHJUSCPEM-FQEVSTJZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 623.5, ALogP 5.06, HBA 10, HBD 1, PSA 128.66, QED 0.22
Compound (SMILES): CCOc1ccc2c(c1)C=C(C(=O)NCc1ccc(C(=O)O)cc1)CO2
InChIKey: MUBAHYWKXAFUAJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.37, ALogP 2.88, HBA 4, HBD 2, PSA 84.86, QED 0.83
Compound (SMILES): NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3ccccc3Cl)cc12
InChIKey: FWGMUNSSDVQONL-VMPITWQZSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B 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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.78, ALogP 3.57, HBA 2, HBD 3, PSA 87.98, QED 0.63
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)c(F)c2)ncc1-c1cccnc1
InChIKey: LGOBGCVTCKDREE-GQCTYLIASA-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 assessed as reduction in biotin-dUTP incorporation in cDNA preincubated with compound for 1 hr in presence of biotin-labeled dNTPs by ELISA
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 599.69, ALogP 5.45, HBA 9, HBD 1, PSA 124.34, QED 0.26
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3nc(C(=O)O)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: MNMCVOWDCBWUPL-OAHLLOKOSA-N
Target: Chymase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P21842
Assay: Inhibition of recombinant dog chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 501.42, ALogP 1.84, HBA 9, HBD 1, PSA 121.12, QED 0.46
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncc(Br)c4cc[nH]c34)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: GJWZSGDMGLJAAO-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition by fluorometric helicase assay
Measurement: IC50 = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 768.59, ALogP 4.82, HBA 10, HBD 2, PSA 142.75, QED 0.24
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)C(C(=O)NC23CC(C)(C2)C3)c2ccccc2)c1-c1coc(C2CC2)n1
InChIKey: DEEOIPUVSAFNFJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate incubated for 7 mins
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 527.67, ALogP 5.07, HBA 6, HBD 1, PSA 93.26, QED 0.42
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)Cc3ccc(F)cc3Br)cc2)c2ccc3ccccc3c2N1
InChIKey: XTNKVTJWHFNAIV-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 568.42, ALogP 5.69, HBA 4, HBD 2, PSA 95.58, QED 0.3
Compound (SMILES): CC(C)c1cccc(=O)c(OCc2ccccc2C(F)(F)F)c1
InChIKey: OYKUTWQHMNBITQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 322.33, ALogP 4.77, HBA 2, HBD 0, PSA 26.3, QED 0.81
Compound (SMILES): O=C(O)c1ccc(OCC2CCN(Cc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)CC2)cc1
InChIKey: YFEDGCJKIJTIRQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) expressed in human HepG2 cells incubated for 24 hrs by cell based analysis
Measurement: EC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 501.41, ALogP 6.52, HBA 5, HBD 1, PSA 75.8, QED 0.38
Compound (SMILES): Cl.O=C(Nc1cnn(-c2cccc(C(=O)NC3CCNCC3)c2)c1)Nc1cccc2ccccc12
InChIKey: JETJKERZZCRLQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 454.53, ALogP 4.15, HBA 5, HBD 4, PSA 100.08, QED 0.36
Compound (SMILES): Cc1c(-c2ccnc(Nc3ccc4c(c3)N(C(C)C)[C@H](C)C(=O)N4C)n2)cnn1C
InChIKey: GJVOFOWHDDUYLT-OAHLLOKOSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURKA (unknown origin) using caliper substrate CTD3 by mobility shift assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 405.51, ALogP 3.51, HBA 7, HBD 1, PSA 79.18, QED 0.72