lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C)CN1C(=O)O[C@@H]2C[C@H](OC(=O)N[C@@H](Cc3ccccc3)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc(OC)cc3)C[C@@H]21
InChIKey: FOAJUJOHOAIWFO-AARHSHDHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 wild type NL4-3 protease expressed in Escherichia coli Rosetta (DE3) pLysS using Abz-Thr-Ile-Nle-Phe-(pNO2)-Gln-Arg-NH2 as substrate preincubated for 5 to 10 mins followed by substrate addition measured after 1 hr by fluorescence assay
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 629.78, ALogP 3.97, HBA 8, HBD 2, PSA 134.71, QED 0.3
Compound (SMILES): N#CNC1CCc2ccc(-c3ncnc4[nH]ccc34)cc21
InChIKey: RBDSMNWWGHWDMP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 JH1 domain using KAIETDKEYYTVKD-NH2 as substrate in presence of ATP at Km concentration by coupled PK/LDH assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 275.31, ALogP 2.68, HBA 4, HBD 2, PSA 77.39, QED 0.56
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)CC12CC2
InChIKey: UNVBHOFLSGJYDE-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 415.42, ALogP 3.72, HBA 4, HBD 1, PSA 65.12, QED 0.71
Compound (SMILES): CNc1ncc(C(=O)NCc2ccc(C(F)(F)F)cc2)c2nc(-c3ccco3)nn12
InChIKey: HATKLAXIQZSKPC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 416.36, ALogP 3.37, HBA 7, HBD 2, PSA 97.35, QED 0.52
Compound (SMILES): Cn1cc(-c2ccc(C(F)(F)F)cc2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc21
InChIKey: BNBBUQXDNHCURU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells at -60 mV holding potential measured after 600 secs by patch clamp method
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 414.38, ALogP 3.69, HBA 4, HBD 1, PSA 68.17, QED 0.67
Compound (SMILES): CC1=C(C(=O)OCc2cnccn2)C(c2cccc(Br)c2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: WNOCEGKGQLQMKE-UHFFFAOYSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 deltaE mutant (unknown origin) expressed in HEK293 cells after 16 hrs by resazurin dye-based luciferase reporter gene assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 482.38, ALogP 4.59, HBA 6, HBD 1, PSA 81.18, QED 0.64
Compound (SMILES): CN1CCN(c2ccc(-c3c(-c4cc(F)c(O)c(F)c4)cnc4[nH]ccc34)cc2)CC1
InChIKey: KJQYFARJBLRFQX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 420.46, ALogP 4.63, HBA 4, HBD 2, PSA 55.39, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N1C(C(=O)OCCc2ccccc2)C1C(=O)OCc1ccccc1
InChIKey: LKTHBHFQAXFMFS-AFGPNXDESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-AMC as substrate by fluorometric assay
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 635.76, ALogP 4.03, HBA 8, HBD 1, PSA 131.32, QED 0.21
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(C(=O)OCCO)cc2)C(=O)N1c1ccccc1C
InChIKey: WNQDSLDQTBEEOC-MONBMGCGSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Inhibition of S1PR1 (unknown origin) expressed in CHOK1 cells after 90 mins by beta-arresting recuitment assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 424.52, ALogP 4.03, HBA 6, HBD 1, PSA 79.2, QED 0.54
Compound (SMILES): Nc1oc2cnccc2c1Nc1cc(Cl)c(F)cc1F
InChIKey: BCGYUZBBZYNBBD-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 295.68, ALogP 4.09, HBA 4, HBD 2, PSA 64.08, QED 0.7
Compound (SMILES): CCOCn1c(Cc2ccc(-c3ccccc3)cc2)c(C)c(=O)n(O)c1=O
InChIKey: RVYPRDPBIIDLCD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV1 reverse transcriptase RNase H expressed in Escherichia coli JM109 using RNA/DNA duplex substrate HTS1 as substrate
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 366.42, ALogP 2.81, HBA 6, HBD 1, PSA 73.46, QED 0.68
Compound (SMILES): Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cc(F)cc(C(F)(F)F)c2)c2c(N)ncnc21
InChIKey: VEUJESZGUQBSMO-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of recombinant human RIPK1 (8 to 322 residues) using myelin basic protein as substrate after 120 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 470.43, ALogP 3.9, HBA 6, HBD 1, PSA 89.93, QED 0.46
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(Cc2ccccc2)c1=O
InChIKey: PRUIYOGJZHRDRX-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 399.47, ALogP 1.58, HBA 6, HBD 1, PSA 90.17, QED 0.71
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: KJLODJGQAIHSCK-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human NaV1.3 expressed in HEK cells by electrophysiological method
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 457.46, ALogP 3.77, HBA 6, HBD 2, PSA 97.39, QED 0.56
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O.[Br-].[Br-]
InChIKey: NDDOBJDTVCJGRO-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 540.75, ALogP 4.31, HBA 5, HBD 0, PSA 68.2, QED 0.14
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)c([N+](=O)[O-])c3)cc1)CC2
InChIKey: YXRWQRMPAJOBTR-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in MDCK cells assessed as reduction in calcein-AM efflux preincubated for 30 mins followed by calcein-AM addition measured after 30 mins by fluorescence assay
Measurement: EC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 420.47, ALogP 4.54, HBA 6, HBD 1, PSA 85.07, QED 0.47
Compound (SMILES): O=S1(=O)C(F)CCCN1CC(O)Cn1c2ccccc2c2ccccc21
InChIKey: VJTPPACOCPLBBX-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: High-Throughput Circadian Assay: Per2 Assay for Evaluating the Potency of Test Compounds.
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 376.45, ALogP 2.88, HBA 4, HBD 1, PSA 62.54, QED 0.76
Compound (SMILES): O=C(CCc1ccccc1)N1CCC(O)(Cn2cnc3c(C4CC4)csc3c2=O)CC1
InChIKey: PLTQBLJYQGTUFT-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 437.57, ALogP 3.32, HBA 6, HBD 1, PSA 75.43, QED 0.64
Compound (SMILES): CNC(=N)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RLNQLIPFGIKYBH-LJADHVKFSA-N
Target: Pyroglutamylated RF-amide peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P65
Assay: Agonist activity at human QRFPR expressed in CHO cells co-expressing Galpha16 assessed as increase Ca2+ mobilization after 3 mins by Fluo-4 AM-based scanning fluorometery
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 843.99, ALogP -2.39, HBA 10, HBD 12, PSA 311.85, QED 0.02
Compound (SMILES): Cc1cc(-c2cccc3c(Nc4ccc(F)cc4)c(N)sc23)ccn1
InChIKey: BCTKZVDXUAKZQY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 349.43, ALogP 5.74, HBA 4, HBD 2, PSA 50.94, QED 0.5
Compound (SMILES): CC(=O)Nc1cc(-c2[nH]c3cccnc3c2-c2cccc(C)n2)ccn1
InChIKey: XPASUDUUTHMDBC-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of wild type TGFbetaR2 (unknown origin) kinase domain after 1 hr by HTRF assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 343.39, ALogP 3.95, HBA 4, HBD 2, PSA 83.56, QED 0.59
Compound (SMILES): Clc1ccc(COc2cncc(-c3ccc(CN4CCCC4)s3)c2)c(Cl)c1
InChIKey: KDTLLOGEFFLSTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of SHIP2 (unknown origin) assessed as decrease in PIP2 production using PtdIns(3,4,5)P3 as substrate preincubated for 20 mins followed by substrate addition measured for 50 mins by malachite green staining based assay
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 419.38, ALogP 6.29, HBA 4, HBD 0, PSA 25.36, QED 0.47
Compound (SMILES): FC(F)(F)Oc1ccc(Oc2ccc(CN3CCC4(CCCCO4)CC3)cc2)cc1
InChIKey: ZAOQNBXPMMGFEA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-S1 cells by automated planar chip-based electrophysiology
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 421.46, ALogP 5.91, HBA 4, HBD 0, PSA 30.93, QED 0.6
Compound (SMILES): CC1CC(C)CC(C(=O)Nc2nc3ccc(C(F)(F)F)cc3s2)C1
InChIKey: RRKUGRDUAQAPQQ-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.41, ALogP 5.33, HBA 3, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): Cc1ccc(-c2nn3c(=O)cc(C(F)(F)F)nc3s2)cc1
InChIKey: PUFNWEIFXXXWSG-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 311.29, ALogP 3.15, HBA 5, HBD 0, PSA 47.26, QED 0.69
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)oc2ccc3ccccc3c12
InChIKey: RFPDEKVGEQJZQX-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-visible spectrophotometry
Measurement: IC50 = 12440 nM (pChEMBL 4.909999847412109)
Descriptors: MW 290.29, ALogP 4.75, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): O=C(N1CCN(c2ncnc3[nH]nc(Br)c23)CC1)C1(c2ccc(Br)cc2)CCNCC1
InChIKey: ITPKHSDNZNVJMO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) using biotin-labelled STK as substrate measured after 45 mins by HTRF method
Measurement: IC50 = 51.9 nM (pChEMBL 7.289999961853027)
Descriptors: MW 549.27, ALogP 2.85, HBA 6, HBD 2, PSA 90.04, QED 0.52
Compound (SMILES): CCc1cc(C(=O)O)cs1
InChIKey: WGPALAIKGVKNGT-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human DAO using D-serine as substrate after 20 mins in presence of FAD
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 156.21, ALogP 2.01, HBA 2, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): FC(F)(F)c1cccc(-c2nc(NCC3CC3)cc(NCC3CC3)n2)n1
InChIKey: QEJQVKBULWEUGT-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 363.39, ALogP 4.2, HBA 5, HBD 2, PSA 62.73, QED 0.77
Compound (SMILES): FC(F)(F)Oc1ccccc1CCn1cnc(-c2cc(-c3c[nH]nn3)ccn2)c1
InChIKey: FNSPHEJANZGXCU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 400.36, ALogP 3.87, HBA 6, HBD 1, PSA 81.51, QED 0.53
Compound (SMILES): C[C@H](O)[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: OKTCNWFIDQXTMR-DEXQXJORSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 670.65, ALogP 5.44, HBA 6, HBD 3, PSA 135.45, QED 0.15
Compound (SMILES): FC(F)c1cncc(-c2nc(NC3CCC(F)(F)C3)nc(NC3CCC(F)(F)C3)n2)n1
InChIKey: IYNSADUHPNFIGN-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 300 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 447.39, ALogP 4.47, HBA 7, HBD 2, PSA 88.51, QED 0.63
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@@H](OC(=O)CN(C)c6ccccc6)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: AYVIJGVUIFMZKB-YIBAOYKTSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of recombinant N-terminal His6-tagged human Pin1 using Suc-Ala-Glu-cis-Pro-Phe-4-nitroanilide as substrate preincubated for 30 mins followed by substrate addition measured for 90 secs
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 617.87, ALogP 7.96, HBA 5, HBD 1, PSA 83.91, QED 0.34
Compound (SMILES): O=C(O)C1C(c2ccccc2)C(C(=O)Oc2cccc3ccccc23)C1c1ccccc1
InChIKey: NVOKBONTLOAJKA-UHFFFAOYSA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Displacement of DAUDA from recombinant human N-terminal His-tagged FABP3 expressed in Escherichia coli BL21(DE3) after 20 mins by fluorescence assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 422.48, ALogP 5.64, HBA 3, HBD 1, PSA 63.6, QED 0.33
Compound (SMILES): COc1cc2nc(N3CCCCC3)nc(NC3CCN(C(=O)c4ccccc4)CC3)c2cc1OC
InChIKey: KURLMMRJOZNDML-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated peptide H3( 1 to 25 residues) as substrate measured after 15 mins in presence of [3H]-SAM by scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 475.59, ALogP 4.35, HBA 7, HBD 1, PSA 79.82, QED 0.57
Compound (SMILES): C[C@H](Nc1nc(N[C@H](C)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
InChIKey: QCZAWDGAVJMPTA-KNVOCYPGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 414.74, ALogP 4.31, HBA 6, HBD 2, PSA 75.62, QED 0.56
Compound (SMILES): CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2C[S+]([O-])CC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C
InChIKey: HVBKILATMMUHDN-HFCAHZDCSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of [3H]-FK506 binding to recombinant human His6-tagged FKBP12 pretreated for 10 mins followed by [3H]-FK506 addition and measured after 1.5 hrs by microbeta scintillation counting method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 948.23, ALogP 5.11, HBA 14, HBD 3, PSA 218.49, QED 0.14
Compound (SMILES): COc1cccc(-c2nc3ccc(-c4ccccc4)cn3c2CN2CCN(C(=O)c3ccco3)CC2)c1
InChIKey: BFCGDMCJXFTECS-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of human GluT1 expressed in HEK293 cells assessed as reduction in 3H]-deoxy-D-glucose uptake incubated for 30 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 492.58, ALogP 5.23, HBA 6, HBD 0, PSA 63.22, QED 0.32
Compound (SMILES): Cc1[nH]nc(N)c1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NZBLAPLJBHQNCI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human full-length N-terminal GST-fused/His6-tagged IKKbeta (M1 to S756 residues) expressed in Sf9 insect cells using ERLLDDRHDSGLDSMKDEE peptide as substrate measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 309.21, ALogP 4, HBA 2, HBD 2, PSA 54.7, QED 0.78
Compound (SMILES): C[C@@H]1CN(Cc2ncccn2)C[C@@]1(F)c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: QYXGELVNBMARFI-XCLFUZPHSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9 (unknown origin) using [3H]-cGMP as substrate after 1 hr by scintillation counting method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 413.46, ALogP 1.58, HBA 8, HBD 1, PSA 101.82, QED 0.69
Compound (SMILES): CCCCCCS(=O)(=O)c1ncc(-n2ccnn2)cn1
InChIKey: QUSPFYUEXFBGQR-UHFFFAOYSA-N
Target: 2-heptyl-4(1H)-quinolone synthase PqsD (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: A0A0C7ACN7
Assay: Inhibition of Pseudomonas aeruginosa PqsD
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 295.37, ALogP 1.41, HBA 7, HBD 0, PSA 90.63, QED 0.57
Compound (SMILES): C[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1c(F)cc(C(=O)O)cc1F)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: KWFCVOYEAICHLW-OAHLLOKOSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: In Vitro Assay: Nuclear extract preparations and DNA-binding activity/electrophoretic mobility shift assay (EMSA) were carried out as previously described (Zhang X, et al., (2010) Biochem Pharmacol 79:1398-409; Zhang X, et al., (2012) Proc Natl Acad Sci USA 109:9623-8). The 32P-labeled oligonucleotide probes used were hSIE (high affinity sis-inducible element from the c-fos gene, m67 variant, 5′-AGCTTCATTTCCCGTAAATCCCTA) (SEQ ID NO: 1) that binds Stat1 and Stat3 and MGFe (mammary gland factor element from the bovine β-casein gene promoter, 5′-AGATTTCTAGGAATTCAA) (SEQ ID NO: 2) for Stat1 and Stat5 binding. Except where indicated, nuclear extracts were pre-incubated with compound for 30 min at room temperature prior to incubation with the radiolabeled probe for 30 min at 30° C. before subjecting to EMSA analysis. Where appropriate, bands corresponding to Stat3:DNA complexes were scanned and quantified for each concentration of compound using ImageJ and plotted as percent of control (DMSO) against concentration of compound, from which the IC50 values were derived.
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 660.61, ALogP 6.65, HBA 4, HBD 1, PSA 94.99, QED 0.16
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)Nc2cnc3[nH]cnc3c2)c1C
InChIKey: VAARKULNLLWBGM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf V600E mutant (unknown origin) using fluorescein-MAP2K1 as substrate after 1 hr by electrophoretic assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 391.43, ALogP 2.81, HBA 5, HBD 3, PSA 116.84, QED 0.6
Compound (SMILES): COc1ccc(-c2c(OC)cccc2OCc2ccccn2)cc1
InChIKey: UBDPQDMDMTWZDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His6-tagged SYK expressed in baculovirus expression system using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 321.38, ALogP 4.34, HBA 4, HBD 0, PSA 40.58, QED 0.68
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC(O)C1
InChIKey: AWKYCDMGFAXLEU-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 257.27, ALogP -0.22, HBA 5, HBD 1, PSA 76.07, QED 0.79
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(=O)O)[C@@H](C)O)C(C)C
InChIKey: AOHBOXXHKFELOK-DQNUUZSMSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 4050.51
Compound (SMILES): CCn1c(=O)c(C)nc2cc(C(=O)NCc3ccccc3Cn3cccn3)ccc21
InChIKey: RWKCKSWZNLTOBV-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant human His-tagged BRPF1 using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.47, ALogP 2.9, HBA 6, HBD 1, PSA 81.81, QED 0.54
Compound (SMILES): CCNC(=S)NCC1(C)CCc2ccc3ccc(OC)cc3c21
InChIKey: SXUXOPPLFBRFMC-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cell membranes after 120 mins by filter binding method
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 328.48, ALogP 3.54, HBA 2, HBD 2, PSA 33.29, QED 0.84
Compound (SMILES): CCOC(=O)c1ccc(Nc2cc(Nc3cccc(OC)c3)ncn2)cc1
InChIKey: XCGNJKSVDJJZLW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST-tagged wild type human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus expression system using FAM-labeled peptide as substrate after 10 mins by mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.41, ALogP 4.15, HBA 7, HBD 2, PSA 85.37, QED 0.61
Compound (SMILES): Cc1ccc(-c2c(-c3cc(C(=O)O)ccn3)ncn2C)cc1O
InChIKey: KHSDTLGQWSEUAQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 309.32, ALogP 2.86, HBA 5, HBD 2, PSA 88.24, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)cc1
InChIKey: AUHUFTKRPZDSKO-OCSSWDANSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as CO2 hydration preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red dye-based stopped-flow assay
Measurement: Ki = 8164.3 nM (pChEMBL 5.090000152587891)
Descriptors: MW 531.56, ALogP 3.44, HBA 6, HBD 2, PSA 108.1, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCNC(=O)CC/C(C)=C/Cc1c(O)c2c(c(C)c1OC)COC2=O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: CQUTXWVAEPOCPG-QOFRSTNTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP level after 30 mins by HTRF method
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 5579.35
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NN=C2C(=O)Nc3ccccc32)cc1
InChIKey: PRKTWKMDBXXIOZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 741.7 nM (pChEMBL 6.130000114440918)
Descriptors: MW 344.35, ALogP 0.42, HBA 5, HBD 3, PSA 130.72, QED 0.7
Compound (SMILES): C[C@@H](Oc1cncc(-c2cnn(C)c2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: QHTJQZRCXCCGNZ-SNVBAGLBSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of SHIP2 (unknown origin) assessed as decrease in PIP2 production using PtdIns(3,4,5)P3 as substrate preincubated for 20 mins followed by substrate addition measured for 50 mins by malachite green staining based assay
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 366.22, ALogP 5.07, HBA 4, HBD 0, PSA 39.94, QED 0.61
Compound (SMILES): CCCNC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIKey: XYKWQTFEUOCNEB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma 1 receptor transfected in HEK293 cells after 120 mins by liquid scintillation counting method
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 345.45, ALogP 2.23, HBA 6, HBD 2, PSA 87.97, QED 0.84
Compound (SMILES): CN(C)CCOC(C)(C)c1ccc(NC(=O)c2nc(C#N)c[nH]2)c(C2=CCC(C)(C)CC2)c1.O=C(O)C(F)(F)F
InChIKey: VYFASGQBMUXTMW-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of c-fms (unknown origin) assessed as inhibition of CSF-1R phosphorylation of tyrosine on synthetic CSF-1R (555 to 568) peptide using 1 nM enzyme incubated for 80 mins by fluorescence polarization competition immunoassay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 449.6, ALogP 4.94, HBA 5, HBD 2, PSA 94.04, QED 0.6
Compound (SMILES): CN(C/C=C/c1ccc(Cl)cc1)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: RFIGLJLSEWCPKN-SQQVDAMQSA-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 method-based pigment inhibition assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 329.83, ALogP 4.26, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CC(C)CNC(=O)c1cc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)ccn1
InChIKey: QAJPZRDWQKNWSI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human N-terminal His-tagged IDO1 (1 to 403 residues) expressed in Escherichia coli assessed as reduction in kynurenine formation using tryptophan as substrate measured by LC/MS/MS analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 453.91, ALogP 5.39, HBA 6, HBD 3, PSA 106.07, QED 0.36
Compound (SMILES): CCC1(CC)C(C)=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(C)CC5)cn4)ncc3F)cc21
InChIKey: ZTEGEMFKBZMGOF-UHFFFAOYSA-N
Target: CDK1/Cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK1/Cyclin-A2 (unknown origin) using histone-H1 as substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 491.59, ALogP 5.48, HBA 7, HBD 1, PSA 69.54, QED 0.49
Compound (SMILES): CCN1C(=N)[C@H]([C@H](C[C@@H]2CCCNC2=O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)c2cc(C)on2)OC1=O
InChIKey: HOCQCJJEKMWRHO-WBKMXMRLSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Enterovirus A71
UniProt: A0A1D8D5K2
Assay: Inhibition of EV71 3C protease expressed in Escherichia coli BL21(DE3) using NMA-IEALFQGPPK(DNP)FR as substrate preincubated for 0.5 hrs followed by substrate addition by fluorescence assay
Measurement: Ki = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 542.57, ALogP 1.68, HBA 8, HBD 4, PSA 166.72, QED 0.35
Compound (SMILES): Cc1cccc(C(=O)n2cc(Cl)c3cccnc32)c1
InChIKey: DJVZZXBYCBDKLZ-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured every 30 secs for 10 mins by fluorescence assay
Measurement: IC50 = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 270.72, ALogP 3.69, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): Cc1ccc(Sc2cc(=O)n(O)c(=O)[nH]2)cc1
InChIKey: ADEKHVBAFHNWSI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNaseH activity using 3'-fluorescein/5'-Dabcyl labeled HTS-1 substrate
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 250.28, ALogP 1.23, HBA 5, HBD 2, PSA 75.09, QED 0.62
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc(NCCN3CCOCC3)cc2=O)CC1)c1ccccc1
InChIKey: VPPQOJZAPCBQGS-OAQYLSRUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 483.61, ALogP 1.53, HBA 8, HBD 2, PSA 99.93, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(-c3cn4c(n3)CCC4)c2)cc1
InChIKey: WOHXAOWQRBNCMD-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to N-terminal 6x-His-SUMO tagged WDR5 delta23 deletion mutant (24 to 334 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) in presence of FITC-MLL peptide by FPA assay
Measurement: Ki = 3130 nM (pChEMBL 5.5)
Descriptors: MW 347.42, ALogP 3.43, HBA 4, HBD 1, PSA 56.15, QED 0.77
Compound (SMILES): CNc1ncc(C(=O)NCCOc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: WLODUKXHHYGQDP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by micro beta scintillation counting method
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 378.39, ALogP 2.23, HBA 8, HBD 2, PSA 106.58, QED 0.48
Compound (SMILES): C=CCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIKey: QEVPOOPEEABMQQ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte calpain 1 using Suc-Leu-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 479.54, ALogP 3.15, HBA 6, HBD 2, PSA 105.98, QED 0.27
Compound (SMILES): CC(F)(F)c1cccc(-c2nc(NC3CCC(F)(F)C3)nc(NC3CCC(F)(F)C3)n2)n1
InChIKey: RZUPVAWGQZNFEZ-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 460.43, ALogP 5.24, HBA 6, HBD 2, PSA 75.62, QED 0.57
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCc3cccc(Cl)c3)cn2)c1
InChIKey: BESMUAVQUOPJOH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human C-terminal FLAG-tagged JARID1A (1 to 1090 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 327.77, ALogP 3.54, HBA 4, HBD 1, PSA 68.01, QED 0.78
Compound (SMILES): CS(=O)(=O)N(Cc1ccco1)CC(O)Cn1c2ccccc2c2c(F)cccc21
InChIKey: QKOFBEHYGYXIFT-UHFFFAOYSA-N
Target: Cryptochrome-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16526
Assay: Modulation of C-terminal FLAG3-taged CRY1 (unknown origin) expressed in HEK293 cells incubated for 24 hrs measured every 7.5 mins for 1 hr by luciferase reporter gene assay
Measurement: EC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 416.47, ALogP 3.35, HBA 5, HBD 1, PSA 75.68, QED 0.5
Compound (SMILES): Cc1ccncc1-c1ncnc2c1cnn2CCN1CCCCC1
InChIKey: VLRBZWLCNICSAL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from recombinant human sigma1 receptor expressed in HEK293 cell membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 707 nM (pChEMBL 6.150000095367432)
Descriptors: MW 322.42, ALogP 2.68, HBA 6, HBD 0, PSA 59.73, QED 0.74
Compound (SMILES): COc1ccc(-c2nc(SC)ncc2C(=O)NC2CC2)cc1OC
InChIKey: WTPSHFFDEQPPNS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 345.42, ALogP 2.77, HBA 6, HBD 1, PSA 73.34, QED 0.64
Compound (SMILES): NC1=NC2(CCCCC2)NC(Nc2cc(F)cc(Br)c2)=N1
InChIKey: SSJGQCURLSEBBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5HT2B (unknown origin) expressed in CHOK1 cells assessed as inhibition of agonist-induced effect preincubated for 60 mins at 37 degC followed by 15 mins incubation at room temperature and subsequent agonist addition measured for 100 secs by fluorescence assay
Measurement: IC50 = 74.9 nM (pChEMBL 7.130000114440918)
Descriptors: MW 354.23, ALogP 2.93, HBA 5, HBD 3, PSA 74.8, QED 0.73
Compound (SMILES): FC1(F)CC(Nc2nc(NC3CC(F)(F)C3)nc(-n3ccc(C(F)(F)F)n3)n2)C1
InChIKey: NYHCCPXGTKQDAW-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of His-tagged wild type IDH1 (unknown origin)/FLAG-tagged IDH1 R132H mutant heterodimer expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by diaphorase and resazurin addition and measured after 5 mins in presence of NADPH and 30 uM NADP ny fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 425.31, ALogP 3.5, HBA 7, HBD 2, PSA 80.55, QED 0.71
Compound (SMILES): COc1ccc(-c2c(-c3cccc(C)n3)nn3c2C(C)C(C)(C)C3)cc1
InChIKey: PKVGMNWJRQHDGY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 expressed in Sf9 insect cells using casein as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 347.46, ALogP 5.07, HBA 4, HBD 0, PSA 39.94, QED 0.66
Compound (SMILES): COc1cc2cc(-n3cc(C)c4ccccc43)n3c4ccccc4c(C)c3c2cc1OC
InChIKey: VKTOLWSMKGHKDP-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human NPP1 expressed in COS7 cell membranes using p-Nph-5'-TMP as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 420.51, ALogP 6.82, HBA 4, HBD 0, PSA 27.8, QED 0.31
Compound (SMILES): c1ccc(-c2ccccc2CCn2cnc(-c3cc(-c4c[nH]nn4)ccn3)c2)cc1
InChIKey: HPDRBKVQORUVAZ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHM5
Assay: Inhibition of recombinant human C-terminal FLAG-tagged FBXL10 (1 to 650 residues) expressed in baculovirus infected Sf9 cells using H3K36me2-biotin labelled peptide as substrate measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 392.47, ALogP 4.64, HBA 5, HBD 1, PSA 72.28, QED 0.46
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)-c2c(c(C(N)=O)nn2C)CC3)cc1
InChIKey: MPYGRCKAAVICEA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) using FAM-labeled peptide as substrate after 40 mins
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 334.38, ALogP 2.13, HBA 6, HBD 2, PSA 98.72, QED 0.76
Compound (SMILES): O=c1cc(NN2CCN(S(=O)(=O)C(F)(F)F)CC2)c2cc(C(c3ccc(Cl)cc3)c3nccs3)ccc2[nH]1
InChIKey: MJBJJTYCPWINOQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 584.05, ALogP 4.61, HBA 7, HBD 2, PSA 98.4, QED 0.34
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(C(=O)N4CCOCC4)cc3O2)cc1
InChIKey: LLMHNFXGWNCIDN-UGKGYDQZSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in human HEK293 cells assessed as increase in intracellular calcium flux after 10 mins by fluorescence assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 465.5, ALogP 2.96, HBA 6, HBD 1, PSA 94.53, QED 0.63
Compound (SMILES): Cc1ccccc1OCCCOc1ccc2c(c1)OCC2CC(=O)O
InChIKey: GSFFAQLVCXDMIY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human GAL4 fused PPARdelta-LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 342.39, ALogP 3.79, HBA 4, HBD 1, PSA 64.99, QED 0.74
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2cc(N3CCCCC3)c3ccccc3n2)cc1
InChIKey: ABUXRHQYNOLAJI-NTCAYCPXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 64100 nM (pChEMBL 4.190000057220459)
Descriptors: MW 385.56, ALogP 6.24, HBA 3, HBD 0, PSA 19.37, QED 0.5
Compound (SMILES): C[C@@H](Nc1nc(NC2(c3ccccc3)CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: MMQKYUIBTNHALE-CQSZACIVSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 440.47, ALogP 5.26, HBA 6, HBD 2, PSA 75.62, QED 0.52
Compound (SMILES): CC(C)(C)CCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1cc(-c3ccc(Cl)s3)on1)N1CCC[C@@H]21
InChIKey: LRJAATVQTSTNBY-DSYPUSFNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a using S-222 as substrate by spectrophotometric method
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 462.02, ALogP 5, HBA 6, HBD 0, PSA 66.65, QED 0.59
Compound (SMILES): CCCCN1CC(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)CC2C1=O
InChIKey: JGLCCGQSCFBHOW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant HDAC6 using RHKKAcAMC as substrate by fluorescence assay
Measurement: IC50 = 3.26 nM (pChEMBL 8.489999771118164)
Descriptors: MW 460.53, ALogP 2.7, HBA 5, HBD 2, PSA 94.88, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC(Nc2cccc(F)c2)C1
InChIKey: CSDRXPPPZVNESJ-UHFFFAOYSA-N
Target: Glycine receptor alpha-3/beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P48167
Assay: Positive allosteric modulation of human GlyRalpha3beta expressed in HEK293T cells assessed as increase in glycine-induced chloride ion flux measured for 4 mins by FLIPR assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 350.37, ALogP 2.04, HBA 5, HBD 1, PSA 67.87, QED 0.91
Compound (SMILES): O=C1C(O)=C(I)C(=O)c2ccccc21
InChIKey: GJUZYPDHDSTGFO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z1M0
Assay: Antagonist activity at P2X7R in Swiss Webster mouse peritoneal macrophages assessed as inhibition of ATP-induced propidium iodide uptake preincubated for 10 mins followed by ATP induction measured after 25 mins by fluorescence assay
Measurement: IC50 = 48.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 300.05, ALogP 2.27, HBA 3, HBD 1, PSA 54.37, QED 0.75
Compound (SMILES): Cc1cc(Cn2c(=O)n(C)c(=O)c3cc(S(=O)(=O)NC4(C)CC4)ccc32)n(C)n1
InChIKey: NBKJIXLCBCPKAW-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: PARG Assay: PARG In vitro assays were conducted in a total volume of 15 ul in a standard 384 well format. 5 ul of Human Full Length PARG (Produced internally by Astra Zeneca), used at a final reaction concentration of 80 pM, was added to 5 ul of Ribosylated PARP substrate (also produced internally by Astra Zeneca) at final reaction concentration of 4.5 nM in assay buffer (50 mM Tris pH7.4, 0.1 mg/ml BSA, 3 mM EDTA, 0.4 mM EGTA, 1 mM DTT, 0.01% Tween 20, 50 mM KCl). The reaction was incubated at room temperature for 10 minutes and then 5 ul detection reagent was added. Detection Reagent consists of 42 nM MAb Anti-6HIS XL665 (CisBio: 61HISXLB) and 2.25 nM Streptavidin Europium Cryptate (CisBio: 610SAKLB), both at 3× working stock concentrations (final concentrations of 14 nM and 0.75 nM respectively), in a detection buffer of 50 mM Tris pH7.4, BSA at 0.1 mg/ml and KF at 100 mM. Following incubation at room temperature for 60 minutes in the dark, TR-FRET signal was measured at Ex 340 and Em 665 and Em 620. A ratio was calculated as Em665/EM620×104 for each well and used to calculate percent inhibition for test compounds.
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 417.49, ALogP 0.62, HBA 8, HBD 1, PSA 107.99, QED 0.65
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCCCCC(=O)NO
InChIKey: GEBDNGSVIKSAKV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a in human MDA-MB-231 cells assessed as reduction in H3K9me2 level after 2 days by immunofluorescence in-cell western analysis
Measurement: IC50 = 27370 nM (pChEMBL 4.559999942779541)
Descriptors: MW 571.77, ALogP 3.9, HBA 10, HBD 3, PSA 115.32, QED 0.19