lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cccc(-c2cnc3[nH]cc(-c4ccccc4)c3c2)c1
InChIKey: USDCBLMTUUPOKL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant human His-tagged AXL expressed in insect cells after 60 mins by Z'-LYTE assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 314.34, ALogP 4.6, HBA 2, HBD 2, PSA 65.98, QED 0.58
Compound (SMILES): CC(=O)O.N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)cc1
InChIKey: HDHMDUWJTRFSOQ-FERBBOLQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin) using CH3SO2-D-Cha-Gly-Arg-pNA.AcOH as substrate measured every 20 sec for 30 mins in presence of NaCl by UV-Visible spectrophotometric method
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 380.45, ALogP 2.39, HBA 4, HBD 3, PSA 108.51, QED 0.53
Compound (SMILES): C[C@H](Nc1nc(N)nc(C(F)F)c1C#N)c1nc2c(Cl)cc(F)cc2c(=O)n1-c1cc[nH]n1
InChIKey: HSOKCUGGHUTWKY-ZETCQYMHSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human full length PI3K p110alpha/p85 alpha using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 475.82, ALogP 3.26, HBA 9, HBD 3, PSA 151.19, QED 0.4
Compound (SMILES): O=C(Nc1ccc(F)cn1)c1cc(Oc2cncnc2)cn2ncnc12
InChIKey: CBMXXEDRQZKTGZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 receptor expressed in HEK293 cells assessed as inhibition of glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured after 1.7 mins by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 351.3, ALogP 2.1, HBA 8, HBD 1, PSA 107.19, QED 0.6
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCNC(=O)c3cc4ccccn4n3)CC2)cc(C(F)(F)F)n1
InChIKey: UXRJVZYJCCSIAH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH23990 from human D1 receptor expressed in HEK293T cell membranes
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 503.57, ALogP 3.77, HBA 7, HBD 1, PSA 78.66, QED 0.49
Compound (SMILES): COc1cc(C#N)ccc1S(=O)(=O)N(c1ccc2c(c1)cc(C)c(=O)n2C)C(C)C
InChIKey: WULVPDWKBBVCLL-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of human BRPF1 (627 to 740 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 425.51, ALogP 3.33, HBA 6, HBD 0, PSA 92.4, QED 0.63
Compound (SMILES): Cc1ccccc1N1CCC(Oc2ccc(N3N=C(C(F)(F)F)[C@@H](C)[C@@H]3CC(=O)O)cc2)CC1
InChIKey: RRRXLETVDBFLOI-JTSKRJEESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOA12 cells assessed as induction of Ca2+ mobilization by FLIPR assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.51, ALogP 5.26, HBA 5, HBD 1, PSA 65.37, QED 0.62
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OC(=O)CNC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: QUQXUUADJDQNDF-TXDQRGGKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 catalytic activity pre-incubated for 15 mins followed by 4-NPA substrate addition and measured every 12 to 15 secs for 5 mins by spectrophotometry
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 512.63, ALogP 3.24, HBA 6, HBD 3, PSA 135.79, QED 0.53
Compound (SMILES): Cc1nc(COc2ccc3c(c2)NCCN([C@@H](C(=O)NO)C(C)C)S3)sc1C
InChIKey: YTYGGAMSIPLXDR-GOSISDBHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine spleen TACE using Mca-Pro-LeuAla-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Agr-NH2 as substrate by fluorescence assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 422.58, ALogP 3.6, HBA 8, HBD 3, PSA 86.72, QED 0.37
Compound (SMILES): COCC(NC(=O)N1CC(=O)Nc2cc(OC(C)C)cnc21)c1ccc(OC(F)(F)F)cc1
InChIKey: CSKDMDLRDNEDQP-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 468.43, ALogP 3.62, HBA 6, HBD 2, PSA 102.02, QED 0.64
Compound (SMILES): N#Cc1cc2cc(Br)c(O)cc2oc1=O
InChIKey: ZBDQYUDHSVSOBT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 266.05, ALogP 2.13, HBA 4, HBD 1, PSA 74.23, QED 0.74
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(C(=O)Nc2ccon2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: LZHJEHVYAQLWMH-VMPREFPWSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome pretreated for 15 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 708.26, ALogP 4.04, HBA 7, HBD 5, PSA 174.77, QED 0.17
Compound (SMILES): Nc1nc(O[C@H](c2ccc(Cl)cc2-c2cc(F)cc(Cl)c2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1
InChIKey: FDFADLULMIGCIA-NZQKXSOJSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 614.43, ALogP 5.89, HBA 7, HBD 3, PSA 113.6, QED 0.3
Compound (SMILES): C=C1[C@H]2CC[C@@]3(CC[C@H]4[C@]5(CCC[C@]4(C)C4OCCN4C5)[C@@H]3C2)[C@@H]1O
InChIKey: NPIYQNRBTZBZPJ-KCTJBENESA-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 method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 343.51, ALogP 3.58, HBA 3, HBD 1, PSA 32.7, QED 0.68
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(C(=O)c2ccccc2)CC1
InChIKey: XMDZEBWEXBQMRT-DEOSSOPVSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by colorimetric assay
Measurement: Ki = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 506.6, ALogP 2.74, HBA 5, HBD 2, PSA 108.05, QED 0.36
Compound (SMILES): CN(C/C=C/c1cccc([N+](=O)[O-])c1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: QEDFWFOXKIWXLL-WGCWOXMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 324.38, ALogP 3.67, HBA 4, HBD 0, PSA 55.61, QED 0.6
Compound (SMILES): O=c1c(-c2ccc([N+](=O)[O-])cc2)nc2ccccc2n1Cc1ccccc1
InChIKey: HEYKLQAFBJWUIR-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 H148Q mutant assessed as increase in forskolin-stimulated iodide influx measured after 10 mins by fluorescence assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 357.37, ALogP 4.02, HBA 5, HBD 0, PSA 78.03, QED 0.41
Compound (SMILES): CC(C)=CCC/C(=C/CC/C(C)=C/CCC1(C)C=Cc2cc(O)cc(C)c2O1)C(=O)O
InChIKey: QKXAGRZCXAYBQX-WDZAAMDOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine chloride as substrate incubated for 15 mins by spectrophotometric analysis
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 424.58, ALogP 7.13, HBA 3, HBD 2, PSA 66.76, QED 0.31
Compound (SMILES): COc1cc(NC(C)=O)c2c(c1)C(CC#N)(OC(C)=O)C(=O)N2
InChIKey: HTXOGVHRKQZGKO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.3, ALogP 1.28, HBA 6, HBD 2, PSA 117.52, QED 0.81
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccc(Br)cc3)c3ccc(F)cc23)CC1
InChIKey: AZTGMNJNRFRRPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 466.38, ALogP 3.53, HBA 5, HBD 0, PSA 45.55, QED 0.59
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1cc(COc3ccccc3C(=O)Nc3ccc([N+](=O)[O-])cc3)nn1)CC2
InChIKey: RSQNTVHEMXDATL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after 48 hrs by MTT assay (Rvb = 43.75 to 96.91 uM)
Measurement: IC50 = 21070 nM (pChEMBL 4.679999828338623)
Descriptors: MW 558.6, ALogP 4.09, HBA 10, HBD 1, PSA 133.88, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\NC(=O)CS2)cc1
InChIKey: JDFAVXKRIKTDMF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 299.38, ALogP 0.1, HBA 5, HBD 2, PSA 101.62, QED 0.82
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CCc1ccccc1
InChIKey: ZQHYKVKNPWDQSL-USCONSEESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pnetazocin from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by scintillation counting method
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 321.46, ALogP 4.16, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CCCC[S+]([O-])c1sc2nc(-c3nccs3)cc(-c3cccc(C(=O)N(C)C)c3)c2c1N
InChIKey: TZGGBYZSWUFDHF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of recombinant human C-terminal 6xHis-tagged 15-PGDH expressed in Escherichia coli using PGE2 as substrate after 15 mins in presence of NAD(+) by fluorescence assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 484.67, ALogP 5.28, HBA 7, HBD 1, PSA 95.17, QED 0.36
Compound (SMILES): CC(C)(C)Cc1nc2ccc(OCC(N)=O)cc2c(-c2ccccc2)c1CN
InChIKey: OCRKQIRLNYENIN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 377.49, ALogP 3.81, HBA 4, HBD 2, PSA 91.23, QED 0.68
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4ccccn4)cc3)c12
InChIKey: CFDOBTIFMPKBRD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 344.38, ALogP 3.97, HBA 4, HBD 3, PSA 95.59, QED 0.52
Compound (SMILES): O=C(Nc1cc(F)c(F)c(F)c1)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIKey: HBTSUJUYQYGOLI-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal FLAg-tagged ATX lysophospholipase D activity expressed in baculovirus infected sf9 cells using FRET based FS-3 substrate measured every 2 mins for 1 hr by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 469.27, ALogP 3.68, HBA 4, HBD 1, PSA 75.71, QED 0.69
Compound (SMILES): CC(=O)Nc1ccc(CCc2nc3cc(-c4c(C)noc4C)ccc3n2CCN2CCOCC2)cc1
InChIKey: YACLQSNMGNCXRB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 487.6, ALogP 4.38, HBA 7, HBD 1, PSA 85.42, QED 0.4
Compound (SMILES): COc1ccc2oc(-c3cc4ccccc4cn3)c/c(=N\O)c2c1
InChIKey: YQUPDDGFXHEPHO-LTGZKZEYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of recombinant human mGlu4 receptor expressed in HEK293 cells co-expressing Gi/Gq assessed as increase in glutamate-induced calcium flux preincubated for 10 mins followed by glutamate addition measured for 3 mins by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 318.33, ALogP 3.95, HBA 5, HBD 1, PSA 67.85, QED 0.45
Compound (SMILES): Cn1c2cc(C#N)ccc2c2nc(SCC(=O)NC3CCCCC3)n(-c3ccccc3)c(=O)c21
InChIKey: FCLBJJPMZIUSPY-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at human TLR4 expressed in HEK293 blue cells assessed as induction of NF-kappaB activation-mediated SEAP production after 20 to 24 hrs by colorimetric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.59, ALogP 4.29, HBA 7, HBD 1, PSA 92.71, QED 0.35
Compound (SMILES): COc1ccc(OCC2c3ccc(OC(C)C)cc3CCN2C(=O)c2cccc(F)c2)cc1
InChIKey: GWXHRPHWKBXZGG-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 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 449.52, ALogP 5.44, HBA 4, HBD 0, PSA 48, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(CNc2cccc3ccncc23)cc1
InChIKey: VKMDAENRSFCLKY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length recombinant human N-terminal GST-tagged HDAC6 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 90 mins by fluorescence assay
Measurement: IC50 = 3.35 nM (pChEMBL 8.470000267028809)
Descriptors: MW 293.33, ALogP 2.97, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): CC(C)[C@@H](C)[C@H](O)C[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: LWNXAKRKGITUJQ-HGHFQEAUSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activation of GAL4 fused human LXR alpha expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 15750 nM (pChEMBL 4.800000190734863)
Descriptors: MW 414.67, ALogP 6.53, HBA 2, HBD 2, PSA 40.46, QED 0.54
Compound (SMILES): O=CN(O)C(CCc1ccccc1)CS(=O)(=O)N1CCN(c2ccc(Cl)cn2)CC1
InChIKey: XJCRXPNWASFPJV-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 < 10000 nM (pChEMBL 5)
Descriptors: MW 452.96, ALogP 2.04, HBA 6, HBD 1, PSA 94.05, QED 0.36
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NC4CCCC4)cc3)c12
InChIKey: YLOORDZYGNCPIR-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of cKIT (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 335.41, ALogP 4, HBA 3, HBD 3, PSA 82.7, QED 0.68
Compound (SMILES): CCCC1=N[C@@H](CCCCN2C[C@H](Cc3ccccc3)N(CCC3C4CC5CC(C4)CC3C5)C2=S)CN1
InChIKey: YWXKEURVSUMZSF-VTEGQJLWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Antagonist activity at mouse Gal4-fused DBD RORgamma LBD (Pro-261-end) expressed in TRex-CHOK1 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 520.83, ALogP 6.3, HBA 3, HBD 1, PSA 30.87, QED 0.26
Compound (SMILES): COC(=O)C[C@H]1Oc2c(OC)cccc2[C@@H]2O[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@@H](c3ccc(Br)cc3)[C@]12[N+](=O)[O-]
InChIKey: MNPXVHTXEVHQLQ-IYCGSLBKSA-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 = 5430 nM (pChEMBL 5.260000228881836)
Descriptors: MW 685.53, ALogP 6.09, HBA 8, HBD 0, PSA 117.44, QED 0.13
Compound (SMILES): COc1ccc2occ(C(=O)Nc3cccc(O)c3)c(=O)c2c1
InChIKey: MUQGPFPQUSKLID-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAOB expressed in baculovirus infected BTI-TN-5B1- 4 cells using p-tyramine as substrate assessed as decrease in H2O2 production after 15 mins by amplex red-based fluorescence assay
Measurement: IC50 = 113.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 311.29, ALogP 2.76, HBA 5, HBD 2, PSA 88.77, QED 0.78
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CSc1nc2cc(N)ccc2[nH]1
InChIKey: DIZWCUMLXKOOCC-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.41, ALogP 2.66, HBA 6, HBD 3, PSA 110.1, QED 0.37
Compound (SMILES): CC(=O)Nc1onc(C)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: LPLPEJCRMCTILK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in enzyme-catalyzed hydration activity using CO2 as substrate preincubated for 15 mins followed substrate addition measured after 10 to 100 sec by phenol red dye based stopped flow assay
Measurement: Ki = 96.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 295.32, ALogP 1.26, HBA 5, HBD 2, PSA 115.29, QED 0.88
Compound (SMILES): COc1ccc(/C=C/C(=O)NCc2ccc(C(=O)Nc3ccncc3N)cc2)cc1
InChIKey: SSRWHBIBXOJORT-IZZDOVSWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in Baculovirus insect cell expression system using [3H]-metabolically labeled acetylated histone substrate after 30 mins by scintillation counting
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 402.45, ALogP 3.25, HBA 5, HBD 3, PSA 106.34, QED 0.53
Compound (SMILES): CC[C@@H]1c2c(C#N)ncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C(C)C
InChIKey: GHMBRNIPQXNYFY-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human FLAG-tagged PLK1 expressed in baculovirus infected sf21 cells using Biotin-AGAGTVPESIHSFIGDGLV as substrate by TR-FRET assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 529.65, ALogP 3.79, HBA 10, HBD 2, PSA 124.23, QED 0.47
Compound (SMILES): O=C(Cn1c(-c2cccs2)cc2ccccc21)NCc1ccncc1
InChIKey: HQWSGBYYANMPKM-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 4394 nM (pChEMBL 5.360000133514404)
Descriptors: MW 347.44, ALogP 4.08, HBA 4, HBD 1, PSA 46.92, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)C)C(=O)N[C@@H](CCCCNC(=O)CC(Sc1ccc2ccccc2c1)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: FFNLOFCIWKDQQZ-KUQDQETKSA-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 = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 1650
Compound (SMILES): OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: FEGOYUWRTXKVKW-ZBRFXRBCSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of fluorescent tracer 3'-chloro-N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carboxamide from Escherichia coli F18 full-length FimH expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs by competitive binding based fluorescence polarization assay
Measurement: Kd = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 366.8, ALogP 1.19, HBA 6, HBD 4, PSA 99.38, QED 0.65
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: HEFKCLHAPVIMFB-OUZQGACWSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1043.33
Compound (SMILES): O=C(CC(Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)C(S)Cc1ccccc1
InChIKey: GJVFJPVOOFSOFT-CPDGCORCSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 514.65, ALogP 4.64, HBA 4, HBD 4, PSA 99.26, QED 0.21
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)nc4)nc32)c1
InChIKey: HQJGUOBOSQTPHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal 6His/TEV protease cleavage site-tagged wild type human EGFR using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 496.58, ALogP 3.1, HBA 9, HBD 2, PSA 108.28, QED 0.39
Compound (SMILES): CN(C/C=C/c1ccc(-c2ccccc2)cc1)Cc1coc2ccccc12.Cl
InChIKey: QDPAOFJRNBDFSD-USRGLUTNSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain MW2)
UniProt: Q8NUQ6
Assay: Inhibition of CrtN in methicillin-resistant Staphylococcus aureus USA400 MW2 assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 353.47, ALogP 6.25, HBA 2, HBD 0, PSA 16.38, QED 0.41
Compound (SMILES): Cl.NCc1ccnc(Oc2cccc(C(=O)Nc3ccc(F)cc3)c2)c1
InChIKey: TXTWMOYDDSJLQU-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 337.35, ALogP 3.72, HBA 4, HBD 2, PSA 77.24, QED 0.74
Compound (SMILES): O=C(Cc1nnn(-c2ccccc2)n1)c1ccccc1
InChIKey: IYKUKODFOCZDMF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using PGE2 as substrate in presence of beta-NAD by spectrophotometric assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 264.29, ALogP 2.09, HBA 5, HBD 0, PSA 60.67, QED 0.68
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(Cc3cccc(C(=O)O)c3)c2cn1
InChIKey: SPSUUIZYXVETJI-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 440.5, ALogP 5.04, HBA 4, HBD 3, PSA 104.21, QED 0.39
Compound (SMILES): COc1ccc(Nc2ncnc3c2C(c2ccc([N+](=O)[O-])cc2)c2c(c(=O)oc4ccccc24)O3)cc1
InChIKey: HBWUZUXPOWKPBN-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate pretreated for 5 mins followed by substrate addition measured by UV-vis spectrophotometric method
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 494.46, ALogP 5.53, HBA 9, HBD 1, PSA 129.62, QED 0.19
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)NN(Cc1ccc(Br)cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SHUHDONTXLOQHP-MHKQCRJVSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Inhibition of photoactivatable [125I]-Tyr-Bpa-Ala-hexarelin binding to CD36 in Sprague-Dawley rat heart membranes after 60 mins by SDS-PAGE analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 913.88, ALogP 1.71, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: OYSGIRFYBSBJLU-HCSNEJDQSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 495.6, ALogP 3.66, HBA 6, HBD 2, PSA 108.83, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cc(-c2csc(NC3CCN(C(=O)OCc4ccccc4)C3)n2)ccc1Cl
InChIKey: XSJSBWQNKPPEJN-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX using FS-3 as substrate measured every 5 mins for 30 mins by fluorescence assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 493.01, ALogP 3.93, HBA 7, HBD 2, PSA 114.62, QED 0.54
Compound (SMILES): Clc1ccccc1OC[C@H]1CCCN1c1ccnc2[nH]cnc12
InChIKey: GQTJSFHRVMRHGH-GFCCVEGCSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of recombinant human N-terminal His tagged MetAP-2 using tripeptide Met-Ala-Ser as substrate preincubated for 15 mins followed by substrate addition measured after 45 mins by L-amino acid oxidase enzyme coupled assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 328.8, ALogP 3.66, HBA 4, HBD 1, PSA 54.04, QED 0.79
Compound (SMILES): CC1=CC(=O)N(Nc2nc(-c3nccs3)nc3sc(C)cc23)C1=O
InChIKey: BCSARVYVOITHRT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST-tagged recombinant human wild-type FLT3 (564 to end residues) expressed in baculovirus infected sf21 cells using Abltide as substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 33.43 nM (pChEMBL 7.480000019073486)
Descriptors: MW 357.42, ALogP 2.77, HBA 8, HBD 1, PSA 88.08, QED 0.73
Compound (SMILES): COC(=O)c1cccc(-c2cc(C(F)(F)F)nc(S(C)(=O)=O)n2)c1
InChIKey: PNHDKSLFJHPTDN-UHFFFAOYSA-N
Target: Succinate dehydrogenase [ubiquinone] iron-sulfur subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P21912
Assay: Inhibition of SDHB in human U2OS cells over-expressing Bim assessed as inhibition of apoptosis preincubated for 1 hr followed by doxycyclin addition to induce Bim protein expression measured after 24 hrs by Cell Titer-Glo assay
Measurement: EC50 = 3516 nM (pChEMBL 5.449999809265137)
Descriptors: MW 360.31, ALogP 2.35, HBA 6, HBD 0, PSA 86.22, QED 0.62
Compound (SMILES): C=CC(=O)Nc1cccc(OCC)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: NPHURCPHYKYTCE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 519.39, ALogP 5.65, HBA 8, HBD 2, PSA 103.83, QED 0.31
Compound (SMILES): COc1ccc(-c2ccc(Oc3cccc(C)c3C)c(NC(=O)Nc3ccc(C)cc3)c2)cc1C(=O)O
InChIKey: OPERNRFMMQIBFR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells assessed as inhibition of kynurenine production preincubated with cells followed by IFN-gamma addition measured after 20 hrs
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 496.56, ALogP 7.42, HBA 4, HBD 3, PSA 96.89, QED 0.25
Compound (SMILES): CC1(C)NC(=O)c2ccc(Nc3ccncn3)cc21
InChIKey: PXYXJSKWHPGJFP-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of full length GST-tagged recombinant human MNK1 expressed in insect cells using Ac-TATKSGSTTKNR-NH2 as substrate preincubated for 5 mins followed by ATP addition measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 254.29, ALogP 2.2, HBA 4, HBD 2, PSA 66.91, QED 0.86
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCCn6c(CCC(=O)O)cc7ccccc76)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: AYUQQTXGYOFYLP-GPRIGREASA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of Pin1 (unknown origin) assessed as reduction in peptidyl-prolyl isomerase activity incubated for 30 mins using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide substrate by protease coupled assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 727.98, ALogP 9.11, HBA 7, HBD 1, PSA 111.9, QED 0.27
Compound (SMILES): C[C@@H](N[C@H]1CCN(c2ccc(C(=O)NCCn3cnc(C(=O)O)c3C(=O)O)cc2)C1)c1cccc2ccccc12
InChIKey: AFWCUGLIYQIVRN-KNQAVFIVSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Agonist activity at human CaSR expressed in HEK293 cells assessed as increase in intracellular calcium mobilization by fluo-4AM dye based FLIPR assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 541.61, ALogP 3.79, HBA 7, HBD 4, PSA 136.79, QED 0.24
Compound (SMILES): CCCn1c(CNc2cccc(C(=O)NCc3ccccc3C(F)(F)F)c2)nnc1-c1ccncn1
InChIKey: NVEGMPXYWCBLOA-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 495.51, ALogP 4.71, HBA 7, HBD 2, PSA 97.62, QED 0.35
Compound (SMILES): Cc1cc2c(N[C@H]3CC[C@H](N(C)C)CC3)ncnc2[nH]1
InChIKey: ORAKDDIOFWZFNF-HAQNSBGRSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 273.38, ALogP 2.55, HBA 4, HBD 2, PSA 56.84, QED 0.9
Compound (SMILES): CC(=O)NC(C)c1ccc2nc(N3CC(Oc4cccc(OCC5CC5)c4)C3)oc2c1
InChIKey: OQORVSGUAORZBX-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 expressed in SF-9 cells preincubated for 60 mins followed by addition of substrate solution containing acetyl-CoA after 30 mins by measuring malonyl 13C3-CoA by RapidFire mass spectrometry
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 421.5, ALogP 4.08, HBA 6, HBD 1, PSA 76.83, QED 0.59
Compound (SMILES): COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: PDXLFGKJVASXTN-IYRWYFENSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type recombinant EGFR (unknown origin) by ELISA
Measurement: IC50 = 1.79 nM (pChEMBL 8.75)
Descriptors: MW 522.96, ALogP 1.7, HBA 10, HBD 5, PSA 140.43, QED 0.26
Compound (SMILES): CCc1cc(O)ccc1-c1ccc2c(-c3ncc[nH]3)n[nH]c2c1
InChIKey: HOKZBBUPCLVJDU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST tagged human recombinant JAK1 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 304.35, ALogP 3.89, HBA 3, HBD 3, PSA 77.59, QED 0.54
Compound (SMILES): COc1ccc2ccccc2c1Cn1cnc2sc3c(c2c1=O)CCC(NCc1ccccn1)C3
InChIKey: GDABXHBQOYVTAU-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 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 482.61, ALogP 4.71, HBA 7, HBD 1, PSA 69.04, QED 0.38
Compound (SMILES): O=C(O)CCCCn1c(C(=O)NC23CC4CC(CC(C4)C2)C3)cc2ccccc21
InChIKey: FSGHHWHSHOWLBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as induction of Ca2+ flux after 10 mins by Fluor-4 AM dye based assay
Measurement: EC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 394.52, ALogP 4.59, HBA 3, HBD 2, PSA 71.33, QED 0.67
Compound (SMILES): CC#CCOc1ccc(C(=O)N2CCC(C(=O)NO)C2)cc1
InChIKey: XHOBLNBNWJBSHA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant human TACE catalytic domain using Mca-Pro-Leu-Ala-Gln-Ala-Val-Dpa-Arg-Ser-Ser-Ser-Arg-NH2 as substrate after 2 hrs by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.33, ALogP 1.06, HBA 4, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): O=C(CC(Cc1ccc(Br)cc1)C(=O)O)C(S)Cc1ccccc1
InChIKey: AWBTUFLIBNAAFC-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of recombinant human neprilysin using Suc-Ala-Ala-Phe-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 407.33, ALogP 4.19, HBA 3, HBD 2, PSA 54.37, QED 0.65
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3ccccc3)cc12
InChIKey: RZAIWUITRQUFPP-SANMLTNESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 127.9 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.52, ALogP 5.75, HBA 4, HBD 3, PSA 73.83, QED 0.33
Compound (SMILES): COc1cc(CN2CCc3cc(O)ccc3C2)cc(OC)c1OC
InChIKey: LVDDDLYHGSUVNN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia coli BL21 by stopped-flow CO2 hydration assay
Measurement: Ki = 90590 nM (pChEMBL 4.039999961853027)
Descriptors: MW 329.4, ALogP 2.98, HBA 5, HBD 1, PSA 51.16, QED 0.91
Compound (SMILES): CCCCCCNC(=O)Nc1nc2ccccc2s1
InChIKey: KESBMEGTLWDJME-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human C-terminal His-tagged acid ceramidase variant 1 expressed in HEK293 cells using fluorogenic substrate Rbm-14-12 preincubated for 30 mins followed by substrate addition measured after 1 hr by fluorogenic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 277.39, ALogP 4, HBA 3, HBD 2, PSA 54.02, QED 0.78
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC#Cc4ccc(F)cc4)c3)nc2n(CCC)c1=O
InChIKey: IECDFJKKSIKEJF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 434.48, ALogP 2.76, HBA 7, HBD 1, PSA 90.5, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC(Sc2nc(-c3ccc(F)cc3)c(-c3ccnc(Nc4ccccc4)c3)[nH]2)C1
InChIKey: MZWHSHYGPBGOEE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to 1210 residues) expressed in baculovirus using TK-substrate-biotin preincubated for 30 mins followed by substrate addition measured after 20 mins by HTFR assay
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 485.59, ALogP 5.9, HBA 5, HBD 2, PSA 73.91, QED 0.32
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCC[C@H](O)c3cccc(C)c32)cc1
InChIKey: GIPUQWJSEMKBFV-QHCPKHFHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H] (Arg8)-vasopressin from human vasopressin V2 receptor expressed in CHOK1 cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 414.51, ALogP 5.03, HBA 3, HBD 2, PSA 69.64, QED 0.63
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2ccc(-c3cc(C(=O)NC4(c5ccncc5)CC4)ccc3C)cc12
InChIKey: NFNAHHVLKHHZHY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of microsomal CYP3A4 (unknown origin)
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 519.58, ALogP 6.39, HBA 4, HBD 2, PSA 84.23, QED 0.27
Compound (SMILES): COc1ccc2nc3cc(NC(=O)Nc4ccc(C#N)cc4)ccc3c(N)c2c1
InChIKey: KPPPUCIQWSETEB-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88506
Assay: Inhibition of TAMRA-labelled WNK4 binding to recombinant rat C-terminal GST-fused SPAK (452 to 553 residues) expressed in Escherichia coli BL21 measured for 15 secs by FCS assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 383.41, ALogP 4.49, HBA 5, HBD 3, PSA 113.06, QED 0.45
Compound (SMILES): CC(=O)c1ccc(CN2CCC3(CCNCC3)C2)cc1
InChIKey: LPJNTVSJHIVUNB-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Competitive inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using H3K4me1 peptide as substrate preincubated for 15 mins followed by substrate addition measured for 12 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 48400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 272.39, ALogP 2.46, HBA 3, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cc1ccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ccnc(N)n4)c(F)c3)CC2)cc1
InChIKey: ZEPIJLMUVPLFOR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 45 mins by ELISA
Measurement: IC50 = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 421.43, ALogP 3.66, HBA 6, HBD 3, PSA 119.23, QED 0.52
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)[C@H]4CC[C@H](CCCC)CC4)ccc2C)C3)ccc1C
InChIKey: OVRPQNZBOGVQNI-SOAUALDESA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of full-length recombinant human His-tagged BMX expressed in baculovirus expression system using Poly(4:1 Glu, Tyr) as substrate after 1 hr by ADP-Glo kinase assay
Measurement: IC50 = 4017 nM (pChEMBL 5.400000095367432)
Descriptors: MW 609.77, ALogP 7.47, HBA 6, HBD 3, PSA 119.56, QED 0.21
Compound (SMILES): CC(C)Nc1nc(NCc2ccccc2NC(=O)C2CCCN(C)C2)c2sc(-c3ccccc3)cc2n1
InChIKey: IRSRFSJPTXDZGH-UHFFFAOYSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in intracellular cGMP accumulation after 30 mins in presence of 1-methyl-3-isobutylxanthine by radioimmunoassay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 514.7, ALogP 6.07, HBA 7, HBD 3, PSA 82.18, QED 0.26
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccccc1CN1CC[C@H](O)C1)NO
InChIKey: PZZNYQXMSCXZEE-INIZCTEOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC 1 in human HeLa nuclear extract using HDAC substrate-3 measured after 60 mins by fluorometric analysis
Measurement: IC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 363.46, ALogP 2.04, HBA 5, HBD 4, PSA 101.9, QED 0.29
Compound (SMILES): CC(C)c1cccc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1
InChIKey: QPJLLWJCQYMGDR-OAQYLSRUSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of human C-terminal His6-tagged SPHK1 expressed in fall armyworm sf9 cells assessed as reduction in S1P formation using sphingosine as substrate after 1 hr by FITC-based caliper assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 339.48, ALogP 4.35, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): O=C(COc1ccc2cc(C(=O)Nc3cccc(Br)c3)ccc2c1)NCc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: HBKFFLAMFXMNNE-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Displacement of 5-carboxyfluorescein-GY(PO3H2)LVLDKW from STAT5A SH2 domain (unknown origin) pretreated for 1 hr followed by fluorescent tracer addition after 1 hr by fluorescence polarization assay
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 681.33, ALogP 4.49, HBA 7, HBD 6, PSA 200.95, QED 0.12
Compound (SMILES): C[C@H](CC(=O)Nc1ccccc1C(F)(F)F)C(=O)N[C@@H]1C(=O)N2CCCN2Cc2ccccc21
InChIKey: CAEPLOWCYYABFY-VFNWGFHPSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2a expressed in HEK293 cells using GAL4-VP16 fusedTNFalpha (1 to 76)-NTF as substrate after 24 hrs by Bright-Glo luciferase reporter gene assay
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 474.48, ALogP 3.49, HBA 4, HBD 2, PSA 81.75, QED 0.7
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2)CC1
InChIKey: CDBZANQVCKRWKL-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 413.99, ALogP 6.03, HBA 2, HBD 1, PSA 35.58, QED 0.6
Compound (SMILES): CCCC(=O)O[C@@H]1CC[C@@]2(C)[C@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@@H](C)CC[C@@H]2C1(C)C
InChIKey: GDQQXUOCRGYYMF-JXIGPWNZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 477.66, ALogP 8.1, HBA 3, HBD 0, PSA 39.19, QED 0.39
Compound (SMILES): C[C@@H]1CN(c2ccc3c(n2)NC(=O)CO3)[C@H](c2ccccc2F)CO1
InChIKey: NUFZUKVHWKUABG-RISCZKNCSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human GAL4-DBD fused MR ligand binding domain transfected in human Huh7 cells co-expressing GAL4-RE-Luc assessed as reduction in aldosterone-induced luciferase activity after 16 hrs in presence of serum by luciferase reporter gene assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 343.36, ALogP 2.52, HBA 5, HBD 1, PSA 63.69, QED 0.91
Compound (SMILES): CCC(C)(C)C(=O)N(C)Cc1ccncc1
InChIKey: OCNNSIPTESNPIS-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 220.32, ALogP 2.48, HBA 2, HBD 0, PSA 33.2, QED 0.78
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(S(=O)(=O)c4ccccc4)C3)c(N)c2c1C
InChIKey: GXOSPNUMHHQJLU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 417.52, ALogP 1.69, HBA 7, HBD 2, PSA 118.28, QED 0.67
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(N3CCC(CCC(=O)O)CC3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: FJQQQYACRNHDIU-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 517.55, ALogP 4.85, HBA 6, HBD 3, PSA 128.26, QED 0.5