lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl
InChIKey: LEJTWJZGMMVIOQ-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of recombinant full-length human N-terminal GST tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using L-kynurenine as substrate measured after 2 hrs in presence of NADPH by RapidFire mass spectrometric method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 266.64, ALogP 1.59, HBA 5, HBD 1, PSA 96.23, QED 0.91
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)Oc2nc3c(c(N)c2C1c1ccc(Br)cc1)CCCC3
InChIKey: ANVBNPRWZYGRQG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 505.41, ALogP 5.8, HBA 5, HBD 1, PSA 74.44, QED 0.45
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCOc3ccc4ccc(=O)oc4c3)cc2-c2ccc(Cl)cc2)cc1
InChIKey: LIRIIFLFWXDDJY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 565.99, ALogP 4.18, HBA 9, HBD 1, PSA 143.72, QED 0.17
Compound (SMILES): CCCCCCCCCC(=O)N[C@H]1[C@@H](OP(=O)([O-])O)O[C@H](CO)[C@@H](OP(=O)([O-])O)[C@@H]1OC(=O)CCCCCCCCC.[Na+].[Na+]
InChIKey: WXPYQBAWLHDGLW-TXSLKJRISA-L
Target: Lymphocyte antigen 96 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6Y9
Assay: Binding to C-terminal His6-tagged human MD2 expressed in Pichia pastoris GS115 by surface plasmon resonance assay
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 647.64, ALogP 3.97, HBA 9, HBD 6, PSA 218.38, QED 0.05
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O)C(=O)O
InChIKey: INJZQYHSHJHLEI-RGENBBCFSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (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 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 379.22, ALogP 0.27, HBA 9, HBD 5, PSA 227.36, QED 0.23
Compound (SMILES): CCCCNC(=O)CC[C@H]1NC(=O)c2cc(Oc3cccc(N(C)C)c3)c(NC(=O)COCc3ccccc3)cc2NC1=O
InChIKey: YXMKQKZIZXMFTJ-AREMUKBSSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK-blue cells assessed as inhibition of C12-iE-DAP-stimulated cell activation preincubated for 3 hrs followed by C12-iE-DAP addition measured after 20 hrs by by SEAP reporter gene assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 601.7, ALogP 4.45, HBA 7, HBD 4, PSA 138.1, QED 0.2
Compound (SMILES): CC(F)(F)c1ccccc1-c1sc2cc(O)ccc2c1Oc1ccc(/C=C/C(=O)O)cc1
InChIKey: ICWDCKIPFKRRBX-MDWZMJQESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of selective estrogen receptor alpha degradation in human MCF7 cells after 18 to 24 hrs by in-cell Western analysis
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 452.48, ALogP 7.28, HBA 4, HBD 2, PSA 66.76, QED 0.3
Compound (SMILES): COc1ccc(-c2ccc([C@H](C)N3CC[C@](CC(C)(C)O)(c4ccccc4)OC3=O)cc2)cn1
InChIKey: KCSQENQJCUBRRC-MMTVBGGISA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human omental adipocytes using [3H]cortisone as substrate preincubated for 1 hr followed by substrate addition measured after 3 to 4 hrs by scintillation proximity assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 460.57, ALogP 5.72, HBA 5, HBD 1, PSA 71.89, QED 0.49
Compound (SMILES): CC(C)(O)c1cncc(-n2ncc3c(F)ccc(F)c32)c1
InChIKey: IRQIUOHFOMFUET-UHFFFAOYSA-N
Target: Cytochrome P450 11B1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P15538
Assay: Inhibition of human CYP11B1-8C7 expressed in Chinese hamster V79 cells using 11-deoxycortisol as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 289.29, ALogP 2.93, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): Cc1nc(C)c(-c2csc(Nc3ccc(C(=O)N4C5CCC4CN(c4ccc(C(F)(F)F)nn4)C5)cn3)n2)s1
InChIKey: YSKRDGWKNCPQSV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at recombinant human TRPV4 expressed in CHOK1 cells assessed as inhibition of hypotonicity-induced activation pretreated for 5 mins followed by hypotonic solution addition measured for 5 mins by FLIPR assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 572.64, ALogP 5.32, HBA 10, HBD 1, PSA 100.03, QED 0.34
Compound (SMILES): Cc1cc(Nc2cc(N3CCCCC3)nc(Nc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: JNZKENWWCGIHDV-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 432.53, ALogP 4.33, HBA 7, HBD 4, PSA 110.86, QED 0.44
Compound (SMILES): COC(=O)C1=NNc2cc(-c3ccccc3)nn2C1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIKey: WJOUPXRSFOIBCT-UHFFFAOYSA-N
Target: Liver carboxylesterase (SINGLE PROTEIN), Sus scrofa
UniProt: Q29550
Assay: Inhibition of porcine liver carboxylesterase using 4-nitrophenol acetate as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 490.28, ALogP 3.62, HBA 7, HBD 2, PSA 88.74, QED 0.49
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CN(C=O)C[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: GFEBLWFWQAPHPF-RBBKRZOGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 484.53, ALogP 1.36, HBA 7, HBD 3, PSA 137.93, QED 0.25
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)c1.Cl
InChIKey: PZRURKATEIHBEZ-CLSOAGJSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) expressed in HEK293-APP751swe cells assessed as reduction in amyloid beta (1 to 40) level by sandwich-ELISA method
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 451.61, ALogP 3.4, HBA 4, HBD 3, PSA 81.67, QED 0.44
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc(OC(C)c2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: DVHDXQFGYGFJJO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus expression system using tyr 04 as substrate measured within 60 mins by Z-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.39, ALogP 6.12, HBA 7, HBD 2, PSA 94.6, QED 0.34
Compound (SMILES): CN(C/C=C/c1ccc(Br)cc1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: XHONWISZXFLCRH-VEELZWTKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 3 mins at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 372.31, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): Cc1ccccc1Cc1ccc(N2C[C@@H](C(F)(F)F)C[C@H]2CC(=O)O)cc1
InChIKey: RCIWGMPJRLNMEL-HKUYNNGSSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Binding affinity to human GPR40 expressed in HEK293 cell membranes after 1 hr by radioligand displacement based scintillation counting method
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 377.41, ALogP 4.82, HBA 2, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): CCCNC(=O)Nc1ccc(-c2ccnc3[nH]nc(C)c23)cc1
InChIKey: XHZSACWYOPNPPI-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 = 21432 nM (pChEMBL 4.670000076293945)
Descriptors: MW 309.37, ALogP 3.46, HBA 3, HBD 3, PSA 82.7, QED 0.69
Compound (SMILES): Cc1c(C(=O)NCc2nc3ccccc3[nH]2)nc2ccc(Cl)cc2c1O
InChIKey: BQOBNNLKPBBCGJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX2 using arachidonic acid as substrate assessed as decrease in PGF2 production preincubated for 15 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 366.81, ALogP 3.71, HBA 4, HBD 3, PSA 90.9, QED 0.52
Compound (SMILES): CCN(CCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1OC
InChIKey: ALODLRYLTVWWDS-UHFFFAOYSA-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 Ellman's method
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 366.46, ALogP 3.59, HBA 4, HBD 0, PSA 49.85, QED 0.5
Compound (SMILES): NCCCCNCCCNCC(O)COc1cc(O)c2c(=O)c3ccccc3oc2c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DUELZTVOMUBGEX-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of 150 nM recombinant human topoisomerase-2alpha catalytic activity expressed in Saccharomyces cerevisiae JEL1 harboring topoisomerase1 deletion mutant assessed as reduction in enzyme-mediated relaxed pBR322 DNA strand passage after 2 mins in presence of APP(NH)P by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 1.7, HBA 8, HBD 5, PSA 129.98, QED 0.21
Compound (SMILES): O=C(O)C1CCC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)OC1
InChIKey: IJJJIHLGDRRLBO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 460.46, ALogP 4.49, HBA 5, HBD 2, PSA 91.34, QED 0.6
Compound (SMILES): CC(C)=CCCCn1cc(CC(P(=O)([O-])[O-])P(=O)([O-])[O-])nn1.[Na+].[Na+].[Na+].[Na+]
InChIKey: ZJGWPJWFIGEAFD-UHFFFAOYSA-J
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using FPP as substrate pretreated for 10 mins followed by substrate addition after 30 mins in presence of [14C]-IPP by liquid scintillation counting analysis
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 353.25, ALogP 1.25, HBA 5, HBD 4, PSA 145.77, QED 0.31
Compound (SMILES): CC(=O)N[C@@H](CO)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: DDQGRQBTSMKNEA-ZBJIVTJNSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Displacement of [125I]peptide YY from human Y2 receptor expressed in CHO cell membranes after 60 mins by TopCount scintillation counting analysis
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 1861.28
Compound (SMILES): Cn1cc(-c2ccnc(N3CCn4c(cc5c4CC(C)(C)C5)C3=O)c2CO)cc(Nc2ccc(C3CN(C4COC4)C3)cn2)c1=O
InChIKey: PJFOJTLHFUGPAS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppression of anti-IgM stimulated-CD69 expression preincubated for 1 hr followed by IgM stimulation for 18 hrs by FACS analysis
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 621.74, ALogP 3.46, HBA 10, HBD 2, PSA 117.75, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2cn(-c3nc(C(=O)O)cs3)nc2-c2ccc(F)c(F)c2)cc1
InChIKey: IHZARDTVDRKTHM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 476.49, ALogP 3.21, HBA 7, HBD 2, PSA 128.17, QED 0.44
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC2CC3CCC2O3)cc1F
InChIKey: PJIHSPMTVBOMNJ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -60 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 931 nM (pChEMBL 6.03000020980835)
Descriptors: MW 403.89, ALogP 3.47, HBA 6, HBD 2, PSA 80.32, QED 0.8
Compound (SMILES): CCC(=O)Nc1cccc(C(=O)Nc2ccc(Nc3cc(-c4[nH]c(SC)nc4-c4ccc(F)cc4)ccn3)cc2)c1
InChIKey: ZBXKCENUEFHXCB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of GST-His tagged human p38alpha expressed in Escherichia coli assessed as reduction in ATF2 phosphorylation measured after 60 mins by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 566.66, ALogP 7.34, HBA 6, HBD 4, PSA 111.8, QED 0.14
Compound (SMILES): Cc1ccc(Cn2cc(CNc3c4c(nc5ccccc35)CCCC4)nn2)cc1
InChIKey: LRTXOYQPPVNEBJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by Ellman's method
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 383.5, ALogP 4.67, HBA 5, HBD 1, PSA 55.63, QED 0.54
Compound (SMILES): CSCCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: GXKLFRIHXYRVFR-YZNLMDIWSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nACHR expressed in xenopous laevis oocyte assessed as inhibition of ACh induced channel current after 5 mins at -70 mV holding potential by two electrode voltage clamp method
Measurement: IC50 = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 1461.76
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc(C)c1O
InChIKey: ICGSKBBQBPYFGC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 bromodomain (unknown origin) using biotinylated histone H4KAc peptide (1 to 21 residues) as substrate by HTRF assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 326.42, ALogP 3.85, HBA 4, HBD 2, PSA 65.98, QED 0.71
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C
InChIKey: QFOYNDFIBXQVIO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of human BRPF2 (556 to 688 residues) expressed in Escherichia coli BL21 after 1 hr by BROMOscan assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 358.42, ALogP 2.66, HBA 5, HBD 1, PSA 77.4, QED 0.78
Compound (SMILES): CCn1c(C(=O)Nc2cccc(COC)c2COc2ccc(OC[C@@H]3CCNC3)cc2)cc2sccc21
InChIKey: XTIUXFVWQDSKHY-HXUWFJFHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA incubated for 15 mins measured after 30 mins by luminescence-Glo assay
Measurement: IC50 = 47200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 519.67, ALogP 5.69, HBA 7, HBD 2, PSA 73.75, QED 0.27
Compound (SMILES): CCCCNc1nc(N)nc(C)c1CCCN(C)CCOC
InChIKey: VDPBSLCNBPIBGQ-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 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 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 309.46, ALogP 2.09, HBA 6, HBD 2, PSA 76.3, QED 0.61
Compound (SMILES): C[C@@H](O)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: HENNVFJIHLEGPO-QRWLVFNGSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 395.46, ALogP 2.3, HBA 5, HBD 3, PSA 102.23, QED 0.38
Compound (SMILES): Cn1cc(-c2cc3c(cc2C(F)F)N(c2nn(C4CCOCC4)c4c2CN(C(N)=O)CC4)CCC3)cn1
InChIKey: UZNAWORAPXOQDJ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated histone H3K14 peptide ligand from human recombinant His-tagged CBP measured after 10 mins by TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 511.58, ALogP 4.09, HBA 7, HBD 1, PSA 94.44, QED 0.57
Compound (SMILES): CC1(C)Oc2cc(-c3cccc(OC(F)(F)F)c3)ccc2-c2[nH]c(-c3c(F)cccc3Cl)nc21
InChIKey: XQCVSHDYVMNZRO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human U937 cells assessed as decrease in PGE2 release using arachidonic acid as substrate preincubated for 15 mins followed by arachidonic acid addition measured after 5 mins
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 488.87, ALogP 7.73, HBA 3, HBD 1, PSA 47.14, QED 0.3
Compound (SMILES): Cn1c(C(=O)Nc2cccc(OCc3ccncc3)c2)cc2sccc21
InChIKey: GXBHKOLQVFLATK-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 363.44, ALogP 4.47, HBA 5, HBD 1, PSA 56.15, QED 0.57
Compound (SMILES): CN1C(=O)/C(=N\CCc2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: SYZDUUPRTIXLRT-MNDPQUGUSA-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 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 343.41, ALogP 1.34, HBA 4, HBD 1, PSA 92.83, QED 0.91
Compound (SMILES): CCCCCn1cc(C(=O)c2ccccc2OC)c2ccccc21
InChIKey: NJRFLQZVMFTRAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in mouse AtT-20 cells co expressing GIRK by FLIPR assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 321.42, ALogP 5.07, HBA 3, HBD 0, PSA 31.23, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(S(=O)(=O)NCCc2cccc3[nH]ccc23)cc1)NO
InChIKey: DFVAUEUMTWHQIL-RMKNXTFCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length HDAC2 using Fluor-de-Lys as substrate after 60 mins by spectrofluorimetric analysis
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 385.45, ALogP 2.21, HBA 4, HBD 4, PSA 111.29, QED 0.28
Compound (SMILES): COc1sc(C(N)=O)c2c1-c1sncc1CC2
InChIKey: PJGCBELMRGKAMA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 266.35, ALogP 2.08, HBA 5, HBD 1, PSA 65.21, QED 0.9
Compound (SMILES): CO[C@@H]1C2C(=O)c3c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(CC=C(C)C)c3O[C@@]23[C@H]2C[C@@H]1C(=O)[C@]3(C/C=C(/C)C(=O)O)OC2(C)C
InChIKey: JWONYMWYNKYLCN-HPONLTHJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B (1 to 322 residues) expressed in Escherichia coli using pNPP as substrate by Dixon plot analysis
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 662.82, ALogP 6.97, HBA 8, HBD 3, PSA 139.59, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](CO)C(=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](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: PSGPIIUGWVBMFI-ZTYVOHGWSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin 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 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1001.29
Compound (SMILES): Cc1cccc(Sc2nn(CC3CCNCC3)c3ncnc(N)c23)c1
InChIKey: JBBMCVYXSKRHOX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human Src kinase domain (254 to 536 residues) expressed in Escherichia coli BL21 (DE3) using abltide as substrate pre-incubated for 10 mins followed by ATP addition measured after 20 mins by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.48, ALogP 2.87, HBA 7, HBD 2, PSA 81.65, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cccc(/N=C/c2cccc(/C=N/c3cccc(S(N)(=O)=O)c3)c2)c1
InChIKey: XABUAKOMRVZHMS-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 = 58.2 nM (pChEMBL 7.239999771118164)
Descriptors: MW 442.52, ALogP 2.48, HBA 6, HBD 2, PSA 145.04, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCC[C@H](c2csc(-c3ccccc3NC(=O)c3ncc[nH]3)n2)C1
InChIKey: WSTBNDDBNXWHQU-ZDUSSCGKSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) phosphorylation expressed in HEK293 cells by ELISA
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 431.54, ALogP 2.92, HBA 6, HBD 2, PSA 108.05, QED 0.65
Compound (SMILES): CC(C)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: IUWGDEWVLXCEFV-NRFANRHFSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 393.49, ALogP 3.57, HBA 4, HBD 2, PSA 82, QED 0.43
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCN(S(C)(=O)=O)CC3)cn2)n1
InChIKey: ZIWFXQFVSGOWAZ-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 1321 nM (pChEMBL 5.880000114440918)
Descriptors: MW 514.68, ALogP 3.48, HBA 10, HBD 2, PSA 116.24, QED 0.49
Compound (SMILES): CN(C)[C@H]1CC[C@H](N(C)c2ncnc3[nH]cc(C4CCOCC4)c23)CC1
InChIKey: CZFHBZFDFYPOFD-WKILWMFISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 357.5, ALogP 3.16, HBA 5, HBD 1, PSA 57.28, QED 0.91
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCOc3ccc4ccc(=O)oc4c3)cc2-c2cccc(Cl)c2)cc1
InChIKey: KFKDLUWHGCASGF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) assessed as reduction in PGE2 level using arachidonic acid as substrate after 5 mins in presence of heme by ELISA
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 565.99, ALogP 4.18, HBA 9, HBD 1, PSA 143.72, QED 0.17
Compound (SMILES): Cc1cc(C)cc(C2CCCN2Cc2ccc(Oc3ccc(C(N)=O)cc3)c(F)c2)c1
InChIKey: RJSQEFZXMBCIQM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from recombinant human kappa-opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 418.51, ALogP 5.67, HBA 3, HBD 1, PSA 55.56, QED 0.56
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N[C@@H]3CCC[C@]3(C)C(=O)NO)cc2)c2ccccc2n1
InChIKey: XCMYDYMUMRJGDR-VWNXMTODSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0F8
Assay: Inhibition of TACE in mouse RAW264.7 cells assessed as inhibition of LPS-stimulated TNFalpha production pretreated for 1 hr followed by LPS stimulation for 4 hrs by ELISA
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 469.56, ALogP 3.46, HBA 6, HBD 3, PSA 117.62, QED 0.36
Compound (SMILES): CNCCCn1c2c(c3ccc([N+](=O)[O-])cc3c1=O)C(=O)c1cc(OC)cnc1-2
InChIKey: PWLYAHAXYULARD-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human Tdp2 assessed as decrease in alpha 32P-cordycepin-3'-labeled DNA breaks after 15 mins by PAGE analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 394.39, ALogP 2.13, HBA 8, HBD 1, PSA 116.36, QED 0.3
Compound (SMILES): CCCNNC(=O)/C=C/c1ccc(OC[C@H](Cc2c[nH]c3ccccc23)NC(=O)c2ccc(OC)cc2)cc1
InChIKey: SRCSTPATGCALRY-LWMHEAGWSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC2 expressed in baculovirus expression system using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 283.3 nM (pChEMBL 6.550000190734863)
Descriptors: MW 526.64, ALogP 4.64, HBA 5, HBD 4, PSA 104.48, QED 0.12
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NCCCCCCN[C@H]3[C@H](O)[C@@H](O)[C@@H](O)[C@H]3CO)cccc12
InChIKey: UQDXIILZCYJPNV-GXWFBMCDSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Competitive inhibition of recombinant beta-glucocerebrosidase (unknown origin) using 4-nitrophenyl beta-D-galactopyranoside as substrate pre-incubated for up to 5 mins before substrate addition
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 495.64, ALogP 0.41, HBA 8, HBD 6, PSA 142.36, QED 0.23
Compound (SMILES): COc1ccc(Cc2nn3c([C@@H](CCC(O)c4ccccc4)[C@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC
InChIKey: JXGMRVXIFFTDMM-LTGDSAQFSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1 using 3',5'-[3H]cGMP as substrate after 30 mins by scintillation proximity assay
Measurement: IC50 = 48.7 nM (pChEMBL 7.309999942779541)
Descriptors: MW 492.58, ALogP 3.31, HBA 8, HBD 3, PSA 121.97, QED 0.31
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCCC4)cc(C(F)(F)F)c3)ccc21
InChIKey: JETMDPCRAJXEPR-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of recombinant human GST-tagged DDR2 cytoplasmic domain expressed in baculovirus expression system using Fluorescein-Poly GAT as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 495.55, ALogP 5.47, HBA 5, HBD 1, PSA 61.36, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N/N=C2\C(=O)Nc3ccc(I)cc32)cc1
InChIKey: QVOINBOPBOAVDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 2 expressed in Escherichia coli pretreated for 15 mins prior to testing by stopped-flow assay
Measurement: Ki = 399.4 nM (pChEMBL 6.400000095367432)
Descriptors: MW 501.33, ALogP 1.58, HBA 5, HBD 4, PSA 125.68, QED 0.29
Compound (SMILES): Cc1cc(C)c(CN2CCc3c(Cl)cc([C@@H](CO)[C@H]4CCCO4)c(Cl)c3C2=O)c(=O)[nH]1
InChIKey: MGRNSIQUUQNPAS-IEBWSBKVSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in human KARPAS422 cells assessed as reduction in H3K27me3 level after 72 hrs by ELISA
Measurement: IC50 = 1024 nM (pChEMBL 5.989999771118164)
Descriptors: MW 465.38, ALogP 3.75, HBA 4, HBD 2, PSA 82.63, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@H](C)O)C(C)C
InChIKey: AUHJXHCVECGTKR-GWKRJASESA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2R expressed in CHO cell membranes assessed as [35S]GTPgammaS binding after 120 mins by liquid scintillation method
Measurement: EC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 4049.53
Compound (SMILES): NC(=O)c1cccc(C2C[C@H]3CC[C@H](C2)N3CC(O)Cc2ccccc2)c1
InChIKey: OEPRBIZQOXUSFS-JAZPPYFYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 364.49, ALogP 3.1, HBA 3, HBD 2, PSA 66.56, QED 0.83
Compound (SMILES): COc1cc(C2CCCc3nc(SCc4c(F)cccc4Cl)n(-c4ccc(F)cc4)c32)ccc1Cl
InChIKey: DFPVLUMVNBGQOL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at TGR5 in human NCI-H716 cells assessed as increase in cAMP accumulation after 40 mins by HTRF assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 531.46, ALogP 8.23, HBA 4, HBD 0, PSA 27.05, QED 0.23
Compound (SMILES): Cc1ncc(F)cc1NC(=O)C[C@H](C(=O)N[C@@H]1C(=O)N2CC3(CC3)CN2C(=O)c2ccccc21)C1CC1
InChIKey: WLQXBRYTQYYCMW-REWPJTCUSA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: D3ZNG3
Assay: Inhibition of rat SPPL2a expressed in human U2OS cells using EGFP-labeled TNFalpha (1 to 77 residues) NLS as substrate after 24 hrs by Hoechst staining based high content imaging assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 505.55, ALogP 2.73, HBA 5, HBD 2, PSA 111.71, QED 0.63
Compound (SMILES): CN(C)c1cc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)ncn1
InChIKey: LOTLGZUXHGUCOE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 400.27, ALogP 4.53, HBA 6, HBD 2, PSA 82.62, QED 0.52
Compound (SMILES): O=C(c1cc(C(F)(F)F)ccc1-n1nccn1)N1C[C@@H]2CN(c3nc4cc(Cl)ccc4o3)C[C@@H]2C1
InChIKey: BQUQHXBDGSNODR-OKILXGFUSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 1044 nM (pChEMBL 5.980000019073486)
Descriptors: MW 502.88, ALogP 4.29, HBA 7, HBD 0, PSA 80.29, QED 0.42
Compound (SMILES): CCc1cc(O)ccc1-c1ccc2c(-c3nc4c([nH]3)CN(S(C)(=O)=O)CC4)n[nH]c2c1
InChIKey: KUKFSDIYNJXUBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST tagged human recombinant JAK2 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 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 437.53, ALogP 3.21, HBA 5, HBD 3, PSA 114.97, QED 0.45
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CC3CCN(c4nc5cc(Cl)ccc5o4)C3C2)c1
InChIKey: JGXJJPWZJPFIBR-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human orexin 2 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.91, ALogP 3.72, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): Cc1ccc(C#Cc2ccc(/C=C3\CC(CO)(COC(=O)c4cn(C)c5ccccc45)OC3=O)cc2)cc1
InChIKey: OBNHABKOCPUFDD-YZSQISJMSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Displacement of [20-3H]phorbol 12,13-dibutyrate from PKCepsilon (unknown origin) in the presence of porcine brain phosphatidylserine by scintillation counting
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 505.57, ALogP 4.8, HBA 6, HBD 1, PSA 77.76, QED 0.24
Compound (SMILES): CN1C[C@H](NC(=O)c2cc(Cc3ccccc3)on2)C(=O)N(C)c2ccccc21
InChIKey: AEBVXDRUAUWPIF-SFHVURJKSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 390.44, ALogP 2.48, HBA 5, HBD 1, PSA 78.68, QED 0.74
Compound (SMILES): C=CC(=O)N1CC[C@H](C)[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: GLEIEKFWPCPLKE-JQWIXIFHSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: JAK Caliper Enzyme Assay: Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO with a top concentration of 600 μM. The test compound plate also contained positive control wells containing a known inhibitor to define 100% inhibition and negative control wells containing DMSO to define no inhibition. The compound plates were diluted 1 to 60 resulting in a top final assay compound concentration of 10 μM and a 2% DMSO concentration.Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 4 μM ATP and 1 μM peptide substrate. The JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition 1 nM JAK3 enzyme and were incubated at room temperature 75 minutes for JAK3. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4. The assay plates were placed on a Caliper Life Science Lab Chip 3000 (LC3000) instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 285.35, ALogP 1.79, HBA 4, HBD 2, PSA 73.91, QED 0.84
Compound (SMILES): CC[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2ccccc12)c1ccccc1
InChIKey: JFHBWMUSACNKCA-YTTGMZPUSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 614.76, ALogP 8.25, HBA 4, HBD 1, PSA 48.47, QED 0.22
Compound (SMILES): C=CCc1cc(OC)c(OC(C)C(OCC)c2ccc(O)c(OC)c2)c(OC)c1
InChIKey: CKFHKAAQJAGUBZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at full length recombinant human TRPM8 expressed in HEK293 cells assessed as increase in intracellular Ca2+ level pre-incubated for 5 mins by Fluo4-AM dye-based fluorescence assay
Measurement: EC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 402.49, ALogP 4.69, HBA 6, HBD 1, PSA 66.38, QED 0.55
Compound (SMILES): Cc1cc(Nc2cc(N3CCOCC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: PUYUIYRCIRRXJP-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 451.56, ALogP 3.59, HBA 8, HBD 3, PSA 108.06, QED 0.47
Compound (SMILES): Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCNCC1(F)F
InChIKey: UVGKWLOZFKGPMD-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of His tagged full length human recombinant CK1epsilon expressed in Baculovirus preincubated for 15 mins followed by 2 uM ATP/[32-P]ATP addition using dephosphorylated casein as substrate measured after 65 mins
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 394.81, ALogP 3.1, HBA 7, HBD 2, PSA 90.88, QED 0.71
Compound (SMILES): [2H]C1([2H])OC(C)(C)C(=O)N(c2cc(-c3cc(C(F)(F)F)c4c(N)ncnn34)ccc2C#N)C1([2H])[2H]
InChIKey: HVVYKGUFPUVJBX-NZLXMSDQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in CD69 expression measured after 1 hr
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 430.39, ALogP 3.01, HBA 7, HBD 1, PSA 109.54, QED 0.67
Compound (SMILES): Cc1[nH]c(-c2cc(N)ccc2Oc2ccccc2)c2c1C(=O)CCC2
InChIKey: WEJMCQNBCYFALA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 332.4, ALogP 4.88, HBA 3, HBD 2, PSA 68.11, QED 0.67
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ncns2)C3=O)ccc2c1COC2=O
InChIKey: MUODJBPCIZNYDD-KRWDZBQOSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 428.51, ALogP 2.07, HBA 8, HBD 1, PSA 95.86, QED 0.74
Compound (SMILES): CCC(O)c1cc(Cl)c2c(c1Cl)C(=O)N(Cc1c(C)cc(C)[nH]c1=O)CC2
InChIKey: WURAHCIARFZBPX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using oligonucleosomes as substrate after 60 mins in presence of [3H]SAM by scintillation counting analysis
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 409.31, ALogP 3.94, HBA 3, HBD 2, PSA 73.4, QED 0.8
Compound (SMILES): CC(C)[C@@H](C)[C@@H]1O[C@H]1[C@@H](C)[C@H]1CC[C@H]2C3=CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: QQLHWAKALUIDKJ-MYXJCWLKSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activation of GAL4 fused human LXR beta expressed in HEK293 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 412.66, ALogP 6.54, HBA 2, HBD 1, PSA 32.76, QED 0.53
Compound (SMILES): CN1CCC(n2c(I)c(Cl)c3c(Cl)cc(C(N)=O)nc32)CC1
InChIKey: AHEMFHZQUVEVBH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.11, ALogP 3.31, HBA 4, HBD 1, PSA 64.15, QED 0.71
Compound (SMILES): COc1cc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)cc(N2[C@H](C)CN(C(C)=O)C[C@@H]2C)c1
InChIKey: PIVJFAZFMAGLNZ-KDURUIRLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: ADP-Glo Format PI3K Assay: The ADP-Glo format PI3K assays were performed in Proxiplate 384-well plates (Perkin Elmer #6008280). The final assay volume was 2 μl prepared from 1 μl additions of enzyme/PIP2:PS lipid (Invitrogen #PV5100) mixture and 1 μl ATP (provided in kit, Promega #V9101) and test compounds in assay buffer (50 mM HEPES pH 7.5, 3 mM MgCl2, 100 mM NaCl, 0.5 mM EGTA, 2 mM DTT, 0.03% CHAPS). The reaction was initiated by the combination of enzyme/lipid, ATP, and test compounds. The reaction mixture was incubated at room temperature for 30 minutes (PI3K Alpha, Beta, Gamma) or 3 hours for PI3K Delta. ADP-Glo (2 μl), followed by Kinase Detection reagent (4 μl), were added to reactions following the initial incubation and allowed to incubate 40 minutes at room temperature. The reaction mixture was analyzed on the TOPCOUNT (Perkin Elmer). Inhibition data were calculated by comparison to no enzyme control reactions for 100% inhibition and vehicle-only reactions for 0% inhibition. The final concentration of enzyme in the assays are PI3K Alpha [0.5 nM], PI3K Beta [2 nM], PI3K Gamma [20 nM], PI3K Delta [0.5 nM]. ATP final concentrations are as follows: for Alpha [10 μM], for Beta [12.5 μM], for Gamma [6.5 μM], for Delta [100 μM]. Lipid final concentration was the same for all enzymes, [25 μM]. Dose response curves were generated to determine the concentration required to inhibit 50% of activity. Compounds were dissolved at 0.12 mM in dimethylsulfoxide (DMSO) and evaluated at eleven concentrations. The IC50 values were derived by non-linear regression analysis.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 544.66, ALogP 3.65, HBA 10, HBD 1, PSA 116.04, QED 0.4
Compound (SMILES): COc1ccc(-c2cc(Cl)c3c(N)ncnn23)cc1N1CCN(C(C)=O)C(C)(C)C1=O
InChIKey: WWWRCBJMKQTJNU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-mediated B-cell activation by measuring decrease in CD19+ cells expressing CD69 preincubated for 1 hr followed by IgD activation measured after overnight incubation
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 442.91, ALogP 2.61, HBA 7, HBD 1, PSA 106.06, QED 0.67
Compound (SMILES): CSc1cccc2cc(C(=O)NCCc3nccs3)cnc12
InChIKey: CXOUBSQVKSFXEB-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (unknown origin) using SCFskp2-Nedd8OG as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.45, ALogP 3.39, HBA 5, HBD 1, PSA 54.88, QED 0.73
Compound (SMILES): Cc1cncc(Cc2cnc(-c3ccccc3)s2)c1
InChIKey: UXLOJCRRCNBVEY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZ cells using [1,2-3H]-11-deoxycorticosterone as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 266.37, ALogP 4.1, HBA 3, HBD 0, PSA 25.78, QED 0.71
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CNC(=O)c2ccc3cncn3c2)cc1
InChIKey: PNQLQTCPBHMQBA-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 (1 to 482 residues) expressed in Baculovirus using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 385.43, ALogP 3.1, HBA 5, HBD 3, PSA 101.52, QED 0.46
Compound (SMILES): O=C(NC1CCN(Cc2ccccc2)CC1)c1ccc(Cl)cc1
InChIKey: CBDOXFZXXXPIMG-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse BGT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake after 3 mins by scintillation counting method
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 328.84, ALogP 3.73, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): CC[C@H](C)[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)O)C1=O
InChIKey: GCYCCRXDNKENFE-JTSKRJEESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.5, ALogP 4.54, HBA 3, HBD 1, PSA 69.97, QED 0.67
Compound (SMILES): C[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccccn1.NC(CO)(CO)CO
InChIKey: FJIAIVWJYPSIBO-HNCPQSOCSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 362.77, ALogP 3.26, HBA 6, HBD 1, PSA 94.56, QED 0.72
Compound (SMILES): NP(=O)(OCCCC(=O)Oc1ccc2ncnc(Nc3cccc(Br)c3)c2c1)N(CCCl)CCCl
InChIKey: KKNXUMNCAJWDKL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of recombinant human His-tagged HER2 cytoplasmic domain (676 to 1255 residues) expressed in baculovirus expression system using Poly (Glu, Tyr) as substrate after 40 mins in presence of ATP by luminescence assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 605.26, ALogP 5.68, HBA 7, HBD 2, PSA 119.67, QED 0.08