lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Oc1ccc(CCc2ccc3c(c2)NC(=O)CO3)c(C)c1
InChIKey: YXEWZFOAGCTZMH-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (672 to 984 residues) expressed in HEK293T cells assessed as inhibition of aldosterone-induced transactivation activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 325.36, ALogP 3.04, HBA 4, HBD 1, PSA 64.63, QED 0.69
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CN(C(=O)Nc2ccc(F)cc2)CC4)cn1
InChIKey: HUNQFYALAKODOQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 489.52, ALogP 2.33, HBA 9, HBD 2, PSA 126.8, QED 0.45
Compound (SMILES): OC[C@H](Nc1cncc(-c2ccc(O)c(Cl)c2)n1)c1ccccc1
InChIKey: YFLGXECHDXSDGM-INIZCTEOSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length recombinant human His-tagged CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate measured after 30 mins by TR-FRET based LANCE assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 341.8, ALogP 3.65, HBA 5, HBD 3, PSA 78.27, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc2sc3c(c2c1)CCN(Cc1cccnc1)C3
InChIKey: FWEHKEHDWIKQIM-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of CYP17 in Sprague-Dawley rat testes microsomes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/Ms analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.53, ALogP 5.2, HBA 5, HBD 1, PSA 54.46, QED 0.66
Compound (SMILES): COc1ccc(/C=C/C(=O)NO)c(-c2ccc(-c3ccccc3)cc2)c1
InChIKey: ASHPRZYGCOMVHO-WYMLVPIESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 345.4, ALogP 4.55, HBA 3, HBD 2, PSA 58.56, QED 0.41
Compound (SMILES): CCS(=O)(=O)Nc1ccc(Oc2ccc(F)cc2F)c(-c2cn(C)c(=O)cc2OCC(F)(F)F)c1
InChIKey: QWMNIEYXRHWCEB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 518.46, ALogP 4.83, HBA 6, HBD 1, PSA 86.63, QED 0.43
Compound (SMILES): N#Cc1cc(F)c(-c2cccc3ncnn23)c(F)c1
InChIKey: YFUPQNBWHXCVAW-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 256.21, ALogP 2.55, HBA 4, HBD 0, PSA 53.98, QED 0.67
Compound (SMILES): CCN(CC)CCCOc1ccc(/C=C/C(=O)Nc2ccccc2)cc1OC
InChIKey: MIVXLVIUXDGSMV-FYWRMAATSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 23720 nM (pChEMBL 4.619999885559082)
Descriptors: MW 382.5, ALogP 4.46, HBA 4, HBD 1, PSA 50.8, QED 0.46
Compound (SMILES): Brc1ccc(-c2c3nc(c(-c4ccc(Br)cc4)c4ccc([nH]4)c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIKey: HLSIXGGPSHGWHZ-XGGOTWSRSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of recombinant human topoisomerase-1 expressed in baculovirus infected sf9 cells using supercoiled pBS SK(+) DNA as substrate after 15 mins by ethidium bromide staining based agarose gel electrophoresis method
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 774.52, ALogP 11.64, HBA 4, HBD 2, PSA 83.14, QED 0.19
Compound (SMILES): C=C(C)COc1ccc2c(c1)O/C(=C\c1ccc(C(=O)O)cc1)C2=O
InChIKey: VEAFGJAIYVVLAI-NVMNQCDNSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Mixed-type inhibition of bovine milk xanthine oxidase assessed as enzyme-substrate-inhibitor complex using varying levels of xanthine as substrate by Line-weaver burk plot analysis
Measurement: Ki = 1204 nM (pChEMBL 5.920000076293945)
Descriptors: MW 336.34, ALogP 3.96, HBA 4, HBD 1, PSA 72.83, QED 0.66
Compound (SMILES): CCOc1cc(CN2CC3(CC(c4ccc(C(N)=O)cc4)=NO3)C2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: KAKLMCIXPDDABV-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Mus musculus
UniProt: O08858
Assay: Antagonist activity at mouse SSTR5 expressed in CHO cells assessed as inhibition of SST14-induced forskolin-stimulated intracellular cAMP level incubated for 15 mins followed by forskolin stimulation for 30 mins by HTRF assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 503.57, ALogP 4.77, HBA 6, HBD 1, PSA 86.38, QED 0.45
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3cccc(Cl)c3)CC2)nc2ccsc12
InChIKey: HEJNMEKMCPQANR-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 530.1, ALogP 7.37, HBA 7, HBD 1, PSA 74.07, QED 0.25
Compound (SMILES): CCC(=O)OC(OP(=O)(CCCCc1ccccc1)CC(=O)N1CC(C2CCCCC2)CC1C(=O)O)C(C)C
InChIKey: BIDNLKIUORFRQP-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 < 13340 nM (pChEMBL 4.875)
Descriptors: MW 563.67, ALogP 6.12, HBA 6, HBD 1, PSA 110.21, QED 0.13
Compound (SMILES): Nc1cc(F)ccc1NC(=O)/C=C/c1cnn(C/C=C/c2ccccc2)c1
InChIKey: BLVQHYHDYFTPDV-VCABWLAWSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 362.41, ALogP 3.97, HBA 4, HBD 2, PSA 72.94, QED 0.51
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(I)c5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: UOCLQDXADVVNRE-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 0.768 nM (pChEMBL 9.119999885559082)
Descriptors: MW 549.33, ALogP 1.04, HBA 12, HBD 3, PSA 148.92, QED 0.3
Compound (SMILES): CCOc1ccc(/C=C2\SC(=O)N(CC)C2=O)cc1
InChIKey: ZJCOOJDZFADDHV-XFXZXTDPSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 277.35, ALogP 3.14, HBA 4, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@H](C)[C@@H](CCCC)CCC(O)c4ccc(O)cc4)CC[C@@H]23)C[C@H]1O
InChIKey: KVTQYOZTNVAIIX-AYXBMIBNSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Displacement of [3H]-1,25-(OH)2D3 from N-terminal GST-tagged human recombinant vitamin D receptor ligand binding domain expressed in Escherichia coli BL21 (DE3) pLys S after 16 hrs
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 536.8, ALogP 7.79, HBA 4, HBD 4, PSA 80.92, QED 0.23
Compound (SMILES): O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)[nH]c2CCN1[C@H](CO)c1ccccc1
InChIKey: HRSNHMRHSYFCLY-JOCHJYFZSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.51, ALogP 2.79, HBA 6, HBD 3, PSA 103.37, QED 0.55
Compound (SMILES): O=C1c2ccccc2NC(c2ccccc2F)N1c1ccc(OCCn2c(-c3ccccc3)nc3ccccc32)cc1
InChIKey: OBZHLJBNOITXDF-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 554.63, ALogP 7.69, HBA 5, HBD 1, PSA 59.39, QED 0.22
Compound (SMILES): O=C(NCc1cccc(OCCCOc2nc[nH]n2)c1)c1nc2scc(-c3ccccc3Cl)c2c(=O)[nH]1
InChIKey: RTEFXESUXNDNOP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 537, ALogP 4.2, HBA 8, HBD 3, PSA 134.88, QED 0.23
Compound (SMILES): COc1ccc2c(c1)[C@@H]1O[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H](c3ccc(C)cc3)[C@@]13NC(=O)C[C@H]3O2
InChIKey: NGHBEBSKBSFCPA-LPANQVQLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B catalytic domain expressed in Escherichia coli BL21-CodonPlus (DE3) using pNPP as substrate measured for 2 mins
Measurement: IC50 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 558.63, ALogP 5.32, HBA 5, HBD 1, PSA 77.1, QED 0.37
Compound (SMILES): CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: UUHBORGJBOZMRT-FLLNZLDLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 844.76, ALogP 2.41, HBA 6, HBD 7, PSA 212.6, QED 0.04
Compound (SMILES): CC1(C(=O)N2CCC(c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)CC2)COC1
InChIKey: PXGPXEYZLBZDLD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human PBMC assessed as reduction in anti-IgM-induced MIP1beta
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 579.58, ALogP 4.39, HBA 8, HBD 2, PSA 127.74, QED 0.36
Compound (SMILES): CCCN1CCC(Nc2cc(C)nc(NCc3cn(CCCNCCCNC4CCCCC4)nn3)n2)CC1
InChIKey: BBNJJAKFTQZFTI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method
Measurement: IC50 = 47.8 nM (pChEMBL 7.320000171661377)
Descriptors: MW 526.78, ALogP 3.57, HBA 10, HBD 4, PSA 107.85, QED 0.24
Compound (SMILES): CN(C)Nc1cccc(C(=O)NO)c1
InChIKey: DSVUFSASTUYCQK-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Schistosoma mansoni
UniProt: A5H660
Assay: Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate after 60 mins by microfluidic assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 195.22, ALogP 0.69, HBA 4, HBD 3, PSA 64.6, QED 0.49
Compound (SMILES): CC(=O)c1ccc2c(Cc3cccc(C(=O)O)n3)c(-c3ccccc3)nn2c1
InChIKey: KCTSIHWEJOGBHJ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat His-tagged EP1 receptor expressed in African green monkey COS1 cells assessed as reduction in PGE2-induced increase in intracellular calcium level preincubated for 60 secs followed by PGE2 addition measured for 60 secs by Fluo 4-AM dye-based fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 371.4, ALogP 3.89, HBA 5, HBD 1, PSA 84.56, QED 0.54
Compound (SMILES): CCOc1ccc(OCC2c3ccc(OC4CCCC4)cc3CCN2C(=O)c2cccc(F)c2)cc1
InChIKey: DFRJFTICYRROSD-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 489.59, ALogP 6.36, HBA 4, HBD 0, PSA 48, QED 0.37
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NC2CCCCC2)c(=O)c2ccccc21
InChIKey: IETJTGBGCASYDK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.48, ALogP 2.8, HBA 5, HBD 1, PSA 73.1, QED 0.76
Compound (SMILES): N#Cc1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: LEJWPKZJXWOOJB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 287.29, ALogP 2.29, HBA 7, HBD 1, PSA 91.79, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(-c3cccs3)nc3nc4n(-c5ccc(S(N)(=O)=O)cc5)nc(C(C)=O)n4c(=O)c23)cc1
InChIKey: WYEKATGEEIIFLU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 572.63, ALogP 3.68, HBA 11, HBD 1, PSA 151.54, QED 0.3
Compound (SMILES): Nc1nc2c(nc(Br)n2CC(COCCP(=O)([O-])[O-])COCP(=O)([O-])[O-])c(=O)[nH]1.[Na+].[Na+].[Na+].[Na+]
InChIKey: OXLKGYVEWRNFAO-UHFFFAOYSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as the substrate by spectrophotometric method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 520.17, ALogP -0.57, HBA 9, HBD 6, PSA 223.11, QED 0.12
Compound (SMILES): O=C(O)c1csc(Cn2cc(C3c4ccccc4C=Cc4ccccc43)c(=O)[nH]c2=O)n1
InChIKey: CZXOPPSZLQCAPX-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
Measurement: Kd = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 443.48, ALogP 3.4, HBA 6, HBD 2, PSA 105.05, QED 0.44
Compound (SMILES): CC(C)(NS(C)(=O)=O)[C@H](NC(=O)c1ccc(-c2cc3ccccn3n2)cc1)C(=O)NO
InChIKey: KXXYCNZFQMBICO-QGZVFWFLSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate after 60 mins by OPA reagent based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.5, ALogP 0.93, HBA 7, HBD 4, PSA 141.9, QED 0.31
Compound (SMILES): COc1cc2c(cc1OC)CN1C(=O)OCC1C2
InChIKey: UYXUCYIGYYULRX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP incubated for 30 mins
Measurement: IC50 = 52100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 249.27, ALogP 1.58, HBA 4, HBD 0, PSA 48, QED 0.8
Compound (SMILES): O=C(CCNCc1ccccc1)NO
InChIKey: PFEWRCHYOZKKDK-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG-His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 194.23, ALogP 0.67, HBA 3, HBD 3, PSA 61.36, QED 0.37
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(OCC2(c3ccc(Cl)cc3)CCNCC2)cc1F
InChIKey: BMBMQNQMPWQGIO-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in peak inward current at -60 mV holding potential measured after 600 secs by IonWorks Barracuda patch-clamp assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 500.98, ALogP 3.97, HBA 7, HBD 2, PSA 93.21, QED 0.51
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2cc(N3CCOCC3)c3ccccc3[n+]2C)c(O)c1.[I-]
InChIKey: QVPMFHDLTSGHFX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 418.56, ALogP 4.22, HBA 4, HBD 1, PSA 39.82, QED 0.61
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C(NC1CCCCC1)c1nnnn1-c1cccc(Oc2ccccc2)c1
InChIKey: VBBBINIGZGMQJY-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 543.03, ALogP 6.3, HBA 7, HBD 3, PSA 117.95, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C/c2cccc(/C=N/c3ccc(S(N)(=O)=O)cc3)c2)cc1
InChIKey: KQSHTMCDCFNUJS-RNIAWFEPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 442.52, ALogP 2.48, HBA 6, HBD 2, PSA 145.04, QED 0.56
Compound (SMILES): C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N3CCC[C@H]3C(N)=O)c2)c1)c1ccccc1
InChIKey: UQKBJBGSERPCAE-DOYMOWJKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in PMA-stimulated human ChaGoK1 cells expressing TRE-LacZ construct assessed as inhibition of AP-1 mediated TRE-LacZ activity after 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 575.62, ALogP 4.4, HBA 6, HBD 2, PSA 119.55, QED 0.31
Compound (SMILES): O=C(c1cc(-c2ccc(O)cc2)n(-c2ccccc2)n1)N1CCOCC1
InChIKey: BAYWQBWUZAUDFN-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL using 4-NPA as substrate after 30 mins by colorimetric analysis
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 349.39, ALogP 2.72, HBA 5, HBD 1, PSA 67.59, QED 0.79
Compound (SMILES): COC(=O)N1CCC[C@H](c2csc(-c3ccccc3NC(=O)c3ncc[nH]3)n2)C1
InChIKey: KUDTWFXWEHVJPA-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 411.49, ALogP 3.73, HBA 6, HBD 2, PSA 100.21, QED 0.68
Compound (SMILES): C=CCc1cccc(/C=N/n2c(S)nnc2-c2ccccc2)c1O
InChIKey: PEMIHEDWSNAPDD-XDHOZWIPSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 336.42, ALogP 3.55, HBA 6, HBD 2, PSA 63.3, QED 0.43
Compound (SMILES): CCCOc1ccc2c(c1)c(=O)c(Cc1cccc(-c3nnn[nH]3)c1)c(C(=O)O)n2Cc1cc2c(cc1CC)OCO2
InChIKey: MODHKIOUVGRQCC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Antagonist activity at ETA receptor (unknown origin) expressed in HEK293T cells measured after 30 mins by CCF4-AM dye based GeneBlazer FRET assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 567.6, ALogP 4.6, HBA 9, HBD 2, PSA 141.45, QED 0.25
Compound (SMILES): CCOC(=O)c1ccc(CN2CCC(Nc3nc(Oc4c(C)cc(/C=C/C#N)cc4C)c4sccc4n3)CC2)cc1
InChIKey: LFZXUYIYSMYDAR-AATRIKPKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 26.8 nM (pChEMBL 7.570000171661377)
Descriptors: MW 567.72, ALogP 6.89, HBA 9, HBD 1, PSA 100.37, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)c1ccccc1)C(C)C)C(=O)N[C@@H](CCCCNC(=O)C[C@H](SC1CCCCC1)C(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C
InChIKey: NUUQFCIKPJLUMH-FLHMFJQJSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 1181.42
Compound (SMILES): CCCCNc1nc(NC2CCN(C)CC2)c2cc(OC)c(OC)cc2n1
InChIKey: PIXKGBJULNYOEX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant G9a catalytic SET domain (913 to 1193 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 373.5, ALogP 3.37, HBA 7, HBD 2, PSA 71.54, QED 0.69
Compound (SMILES): Fc1cc2[nH]cc(Cc3c[nH]c4cc(F)c(F)cc34)c2cc1F
InChIKey: IZIJUPXVPBMXDJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Positive allosteric modulation of recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as increase in [3H]PSB-1584 binding measured after 6 hrs by scintillation counting method
Measurement: EC50 = 52.4 nM (pChEMBL 7.28000020980835)
Descriptors: MW 318.27, ALogP 4.8, HBA 0, HBD 2, PSA 31.58, QED 0.5
Compound (SMILES): O=C(O)c1cc(Oc2nc3cc(-c4ccc(-c5ccccc5)cc4)c(Cl)cc3[nH]2)ccc1Cl
InChIKey: RABSPZBGTXMANZ-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 475.33, ALogP 7.69, HBA 3, HBD 2, PSA 75.21, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(-c2cnc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: PVFNDFZQGWYILU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of CLK1 (unknown origin) using KKGRSRSRSRSRSR as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 343.39, ALogP 4.56, HBA 3, HBD 3, PSA 78.01, QED 0.51
Compound (SMILES): COc1ccc(CCc2c(C#N)c3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1
InChIKey: UGLGTYXSILLIGC-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 484.6, ALogP 4.91, HBA 7, HBD 0, PSA 76.45, QED 0.35
Compound (SMILES): CCN(CC)c1nc(Nc2cccc([N+](=O)[O-])c2)nc(OC(C(F)(F)F)C(F)(F)F)n1
InChIKey: NDFLPIWKRXACOV-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP assessed as increase in forskolin-stimulated iodide influx measured after 10 mins for 2 to 12 sec by fluorescence assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 454.33, ALogP 4.24, HBA 8, HBD 1, PSA 106.31, QED 0.36
Compound (SMILES): Cc1ccc(-n2nc(C)c3ccc(-c4ccc([C@H]5C[C@@H]5C(=O)O)cc4)cc32)cc1
InChIKey: BQWKDCFGSCYAAE-PKTZIBPZSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 382.46, ALogP 5.5, HBA 3, HBD 1, PSA 55.12, QED 0.51
Compound (SMILES): O=C(NC1CC(c2cccc(Cl)c2)Oc2ccccc21)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: FWLFUQFVVJVAJR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs by luminescence assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 483.9, ALogP 6.07, HBA 4, HBD 1, PSA 56.79, QED 0.49
Compound (SMILES): O=C1NCC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)c2ccccc21
InChIKey: RLVCNRBUJRRKGV-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 697 nM (pChEMBL 6.159999847412109)
Descriptors: MW 477.49, ALogP 4.93, HBA 4, HBD 2, PSA 73.91, QED 0.43
Compound (SMILES): O=S(=O)(c1ccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c2c1)C1CC1
InChIKey: AYUHTBJFJGIYCU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 384.46, ALogP 2.4, HBA 6, HBD 1, PSA 88.18, QED 0.74
Compound (SMILES): CCCCCCCCCOCCCC[C@@H]1OC[C@@H](N)[C@@H]1O
InChIKey: JHUZJOFCLYHJPP-IKGGRYGDSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK1 (1 to 384 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.47, ALogP 3.01, HBA 4, HBD 2, PSA 64.71, QED 0.51
Compound (SMILES): NC(=O)/N=c1/[nH]c2cc(/C=C3\c4ccccc4COc4cc(F)ccc43)ccc2n1[C@H]1C[C@@H]2COCCN2C1
InChIKey: SRHPFVKOJSFHKR-ORCGFQNDSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Displacement of [3H]-Aldosterone from MR overexpressed in human 293 cells measured after 2 hrs by Microbeta scintillation counting method
Measurement: Ki <= 10 nM (pChEMBL 8)
Descriptors: MW 525.58, ALogP 4.21, HBA 5, HBD 2, PSA 97.87, QED 0.41
Compound (SMILES): O=C(O)c1ccc(NC(=O)[C@@H]2c3cccc(N4CCOCC4)c3CCN2C(=O)/C=C/c2c(-n3cnnn3)ccc(Cl)c2F)cc1
InChIKey: QOCKYKFKJNIAIR-IINUCZPTSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 632.05, ALogP 3.77, HBA 9, HBD 2, PSA 142.78, QED 0.29
Compound (SMILES): Nc1nc(Nc2ccc(OCCN3CCCC3)cc2)nn1-c1ncnc2c1sc1ccccc12
InChIKey: BOGWJEHAHIJXJG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl in human HeLa cells assessed as reduction in AKT phosphorylation at Ser 473 residues pre-incubated for 1 hr before preclustered anti-Axl antibody stimulation by Western blot analysis
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 472.58, ALogP 4.23, HBA 10, HBD 2, PSA 107.01, QED 0.36
Compound (SMILES): O=C(NC[C@]1(O)CO[C@H](CN2C(=O)c3ccccc3C2=O)[C@H]1O)c1ccccc1Cl
InChIKey: KUTKRJSFFIMSSW-LZJOCLMNSA-N
Target: Signal transduction protein TRAP (SINGLE PROTEIN), Staphylococcus aureus (strain Mu50 / ATCC 700699)
UniProt: Q7A2Q4
Assay: Inhibition of methicillin-resistant Staphylococcus aureus Mu50 TRAP assessed as potentiation of vancomycin-induced antibiofilm activity treated for 4 hrs prior to vancomycin addition measured after 20 hrs
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 430.84, ALogP 0.86, HBA 6, HBD 3, PSA 116.17, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)OCC1CCN1Cc1ccccc1)C2
InChIKey: VTANVYCMTPJTLR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 2.88, HBA 6, HBD 0, PSA 65.07, QED 0.53
Compound (SMILES): COc1ccc(Cn2nc(C(=O)O)cc2C)n2nc(-c3ccccc3)cc12
InChIKey: PYUBKFYWFKRLAK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70597
Assay: Antagonist activity at rat EP1 receptor expressed in African green monkey COS1 cells assessed as decrease in prostaglandin E2-induced increase in intracellular calcium level incubated for 90 mins measured for 60 secs by Fluo 4-AM dye based fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 362.39, ALogP 3.26, HBA 6, HBD 1, PSA 81.65, QED 0.59
Compound (SMILES): c1ccc(CCN2CCCN(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
InChIKey: ZPFKAULIVVXNSX-MHZLTWQESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 384.57, ALogP 5.05, HBA 2, HBD 0, PSA 6.48, QED 0.56
Compound (SMILES): O=C(/C=C/c1ccc(C(=C2C3CC4CC(C3)CC2C4)c2ccc(O)cc2)cc1)NCCCO
InChIKey: SKSODJFNGKPVOB-BFPMNZARSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Downregulation of ERalpha in human MCF-7 cells assessed as reduction of estradiol-induced pS2 mRNA levels after 24 hrs by RT-PCR method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.59, ALogP 5.16, HBA 3, HBD 3, PSA 69.56, QED 0.41
Compound (SMILES): O=c1n(Cc2ccc(Cl)cc2F)c2sc3c(c2c2ncnn12)CCN(CC1CCOCC1)C3
InChIKey: QXDARSBTZZQMEA-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: IMAP TR-FRET assay: The IMAP TR-FRET PDE assay was optimized for concentration of enzyme, Calmodulin, cAMP or cGMP substrate, DMSO tolerance, and incubation time. Into each well of a solid white 1536 well plate (Corning) was dispensed 250 pg full-length recombinant NH-terminal GST tagged human PDE1b enzyme (BPS Bioscience Cat #60011, San Diego, Calif.) in 2.5 μL IMAP BSA reaction buffer (Molecular Devices, Sunnyvale, Calif.) containing 10 U/mL Calmodulin and 2.5 mM CaCl2 (Sigma Aldrich.) After a brief centrifugation, 30 nL compound was added by transfer from 1 mM stock in DMSO using a Kalypsys 1536 Pintool. Plates were incubated for 5 minutes at room temperature before dispensing 1.5 μL of 533 nM 5-carboxy fluorescein (FAM)-labeled cAMP (Molecular Devices, Sunnyvale, Calif.) for a final concentration of 200 nM. After a brief centrifugation, the plates were incubated for 30 minutes at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent/Tb complex (Molecular Devices, Sunnyvale, Calif.) to each well. Plates were incubated 1 hour at room temperature and read on a Viewlux multimode plate reader (Perkin Elmer). The instrument was set to excite using the DUG11 filter and measure using 490/10 nm and 520/10 nm filters.
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 487.99, ALogP 3.73, HBA 8, HBD 0, PSA 64.66, QED 0.44
Compound (SMILES): CCCn1c(Nc2ccccc2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: DZMZWDANOIAWHT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 337.43, ALogP 3.93, HBA 5, HBD 2, PSA 75.6, QED 0.74
Compound (SMILES): O=S(=O)(c1ccc(OC(F)(F)F)cc1)N(Cc1ccccc1)c1ccc(Oc2ccccc2)cc1
InChIKey: FYMJMWDRYUGTRN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human GRalpha expressed in HEK293 cells assessed as inhibition of dexamethasone-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 7480 nM (pChEMBL 5.130000114440918)
Descriptors: MW 499.51, ALogP 6.77, HBA 4, HBD 0, PSA 55.84, QED 0.27
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCN(C(=O)Nc2ccc(F)cc2)C4)cn1
InChIKey: GXSBWFACTCMFSS-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 489.52, ALogP 2.33, HBA 9, HBD 2, PSA 126.8, QED 0.45
Compound (SMILES): O=C1NCCc2nc(-c3ccccc3)cc(Nc3n[nH]c4ncccc34)c21
InChIKey: LVTZQUZPGIZBBL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 356.39, ALogP 3.05, HBA 5, HBD 3, PSA 95.59, QED 0.52
Compound (SMILES): O=C(O)c1csc(Sc2nc3cc(Cl)c(Cl)cc3[nH]2)n1
InChIKey: AHWQSCCVKPSRCD-UHFFFAOYSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Agonist activity at human recombinant phosphorylated AMPK complex 7 alpha2/beta1/gamma1 expressed in baculovirus infected Sf21 cells assessed as phosphorylation of 5-FAM-labeled SAMS substrate preincubated for 30 mins in presence of AMPK activator followed by substrate addition measured after 60 mins
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 346.22, ALogP 4.18, HBA 5, HBD 2, PSA 78.87, QED 0.74
Compound (SMILES): Cc1ccc(Cc2cc3c(=O)n([C@H]4CCCC[C@@H]4O)cnc3c3ccccc23)cn1
InChIKey: JUVQLZBJFOGEEO-GOTSBHOMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization preincubated for 10 mins followed by acetylcholine addition by Fluo-8-AM dye based FLIPR assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 399.49, ALogP 4.32, HBA 5, HBD 1, PSA 68.01, QED 0.52
Compound (SMILES): Cc1c(C(=O)O)sc2nc(CCc3ccccc3)nc(NCCc3ccccn3)c12
InChIKey: PMVHTSSCBDRLGN-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 418.52, ALogP 4.53, HBA 6, HBD 2, PSA 88, QED 0.44
Compound (SMILES): COc1ccc(C(=O)C(CCC2CCN(Cc3cccc(C)c3)CC2)C(C)=O)cc1OC
InChIKey: ODNSYKQMOUOXII-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 437.58, ALogP 5.09, HBA 5, HBD 0, PSA 55.84, QED 0.38
Compound (SMILES): COc1cc(-c2cccc(F)c2)c(Cl)cc1-c1nccc2cc(S(=O)(=O)Nc3ncccn3)ccc12
InChIKey: DUWRTDJSNRFMAI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: In Vitro PX Assay: HEK 293 cells stably transfected with human Nav1.7 were recorded in whole cell voltage clamp mode with the PatchXpress automated electrophysiology system (Molecular Devices, LLC, Sunnyvale, Calif.). Compound effects were measured on a partially inactivated state of the sodium channel. Cells were clamped to a holding potential yielding 20 to 50% inactivation. To elicit sodium current, channels were activated by pulsing to â¿¿10 mV for 20 msec. This voltage protocol was repeated at a rate of 0.1 Hz throughout the experiment. A single concentration of test compound was applied to cells for a duration of 3 minutes.
Measurement: IC50 = 86.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 520.97, ALogP 5.96, HBA 6, HBD 1, PSA 94.07, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIKey: ISJWIYIDVJBCDZ-OKILXGFUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 10 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 334.4, ALogP 0.83, HBA 4, HBD 1, PSA 97.54, QED 0.65
Compound (SMILES): O=C1CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](CCCc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCCc2ccccc2)N1
InChIKey: TZYGRBXLWJXEST-JOVYHXDPSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 918.15, ALogP 5.32, HBA 7, HBD 4, PSA 169.91, QED 0.1
Compound (SMILES): OB(O)c1cccc(CCN2CCN(c3nc(O)c(Cc4ccc(Cl)c(Cl)c4)s3)CC2)c1
InChIKey: ALEYRKKETTZIRR-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX using TG-mTMP as substrate after 2 hrs by fluorometric analysis
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 492.24
Compound (SMILES): O=C(Nc1c[nH]nc1C(=O)Nc1ccc(CN2CCOCC2)cc1)c1ccccc1
InChIKey: BIYPZIWKRUSSNF-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A1 using histone H1 as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition measure after 120 mins by filter binding method
Measurement: IC50 = 318.21 nM (pChEMBL 6.5)
Descriptors: MW 405.46, ALogP 2.75, HBA 5, HBD 3, PSA 99.35, QED 0.59
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc2ccccc12)CC(NCc1cccnc1)CC3
InChIKey: DSXGZXFVKHGELX-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 2990 nM (pChEMBL 5.519999980926514)
Descriptors: MW 452.58, ALogP 4.7, HBA 6, HBD 1, PSA 59.81, QED 0.42
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(C(F)(F)F)n(C3CCCNC3)c2n1
InChIKey: JNBVAICFZXTBFR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 381.19, ALogP 3.39, HBA 4, HBD 2, PSA 72.94, QED 0.84
Compound (SMILES): O=c1[nH]c(=S)c(C2c3ccccc3C=Cc3ccccc32)cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: FXCUYHQWYSLSAA-KTDPBYDISA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2R expressed in human Jurkat cells assessed as inhibition of UTP-activated intracellular calcium mobilization by fluo-3AM dye based fluorescence assay
Measurement: Kd = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.52, ALogP 2.18, HBA 7, HBD 4, PSA 107.71, QED 0.36
Compound (SMILES): COc1ccc(N(C)c2cnc(SCc3c(F)cc(OCCC[N+]45CCN(CC4)CC5)cc3F)n2-c2ccc(F)cc2)cc1OC.O=C[O-]
InChIKey: KTLGRNURCAOVJC-UHFFFAOYSA-M
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 transfected in HEK293 cells assessed as cAMP accumulation after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 654.78, ALogP 6.28, HBA 8, HBD 0, PSA 51.99, QED 0.1
Compound (SMILES): Cc1cccc(COc2ccnc(Nc3ccc(C#N)cc3)n2)c1
InChIKey: ZLXGTPSBDJQIJS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase E138K mutant infected in human MT4 cells assessed as protection against virus-induced cytopathic effect measured at 5 days post infection by MTT assay
Measurement: EC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 316.36, ALogP 3.98, HBA 5, HBD 1, PSA 70.83, QED 0.77
Compound (SMILES): COc1ccc2cc(C(C)CO)ccc2c1
InChIKey: LTRANDSQVZFZDG-UHFFFAOYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Inhibition of human BSEP expressed in baculovirus transfected fall armyworm Sf21 cell membranes vesicles assessed as reduction in ATP-dependent [3H]-taurocholate transport into vesicles incubated for 5 mins by Topcount based rapid filtration method
Measurement: IC50 = 97580 nM (pChEMBL 4.010000228881836)
Descriptors: MW 216.28, ALogP 2.94, HBA 2, HBD 1, PSA 29.46, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2cccc(C(=O)O)c2)cc1
InChIKey: BFHYEVZYRBPKSD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 311.38, ALogP 3.61, HBA 2, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): Cc1cc(=O)n(-c2ccc(F)c(Cl)c2)nc1C(=O)Nc1ccc(Oc2ccnc3c2ccn3C)cc1
InChIKey: XQQSOOFPTZZWTH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 30 mins by HTRF assay
Measurement: IC50 = 45.31 nM (pChEMBL 7.340000152587891)
Descriptors: MW 503.92, ALogP 5.26, HBA 7, HBD 1, PSA 91.04, QED 0.35
Compound (SMILES): CN(C)[C@H]1CC[C@H](Nc2ncnc3[nH]cc(C4CCC4)c23)CC1
InChIKey: ZHTCMCJOZOJPBH-HDJSIYSDSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human KARPAS299 cells assessed as reduction in IL-1 stimulated IRAK4 phosphorylation at Thr345/Ser346 residues preincubated for 1 hr followed by IL-1 stimulation for 10 mins by flow cytometry analysis
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 313.45, ALogP 3.51, HBA 4, HBD 2, PSA 56.84, QED 0.91
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(=O)O
InChIKey: INJDHNMOEVKOSN-YMNIQAILSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.22, ALogP 1.68, HBA 6, HBD 4, PSA 163.99, QED 0.31
Compound (SMILES): Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn([C@H](C)[C@H](C)O)c1-c1ccc(F)cc1C(F)(F)F
InChIKey: RKOXRANVRDCFQL-CABCVRRESA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (671 to 984 residues) expressed in African Green Monkey CV-1 cells assessed as inhibition of aldosterone-induced transactivation activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.53, ALogP 5.22, HBA 5, HBD 2, PSA 88.4, QED 0.44
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCN(C)C
InChIKey: MUYJMSPDCDNDNQ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells co-expressing secreted alkaline phosphatase assessed as induction of NF-kappaB/AP-1 promoter activity by measuring increase in secreted alkaline phosphatase level by spectrophotometric method
Measurement: EC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 265.4, ALogP 2.07, HBA 5, HBD 2, PSA 67.07, QED 0.7
Compound (SMILES): C[C@H]1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)nn1
InChIKey: QPYCXXGZLDCAIW-INIZCTEOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.55, ALogP 2.09, HBA 8, HBD 0, PSA 88.1, QED 0.71
Compound (SMILES): CCCn1c(OC2CCOCC2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: XZBYQLVTKZVYCR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 346.43, ALogP 2.75, HBA 6, HBD 1, PSA 82.03, QED 0.9