lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc2cn[nH]c2c1)N(C)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: ZMHGQEHBGHXIIC-QGZVFWFLSA-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 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 620.64, ALogP 6.55, HBA 4, HBD 1, PSA 86.37, QED 0.14
Compound (SMILES): Cc1nc2ccccc2c(-c2ccccc2Cl)c1C(OC(C)(C)C)C(=O)O
InChIKey: ATIOEEXIAOLMTK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of N-terminal His/flag-tagged HIV1 integrase expressed in Escherichia coli BL21 (DE3) incubated for 2.5 hrs by HTRF assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 383.88, ALogP 5.8, HBA 3, HBD 1, PSA 59.42, QED 0.62
Compound (SMILES): Fc1cccc(-c2ccc(-c3cn4c(n3)CCC4)cc2)c1F
InChIKey: QZUPTAQWXCJUMM-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 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 296.32, ALogP 4.44, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CN1CCN(CCCOc2ccc(/C=C3\COc4ccccc4C3=O)cc2)CC1
InChIKey: ZRJOTPWGJSMAJI-LVZFUZTISA-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 at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 10110 nM (pChEMBL 5)
Descriptors: MW 392.5, ALogP 3.36, HBA 5, HBD 0, PSA 42.01, QED 0.56
Compound (SMILES): CCNC(=O)Nc1cccc2cc(Oc3ccnc(NC(=O)c4ccc(N5C[C@@H](C)N[C@@H](C)C5)cc4)c3)ccc12
InChIKey: OVMXZXGCNDNCLF-OYRHEFFESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 60 mins by ELISA based spectrophotometric method
Measurement: IC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 538.65, ALogP 5.61, HBA 6, HBD 4, PSA 107.62, QED 0.24
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(Cl)cc2OCC(F)(F)F)c1
InChIKey: IVOFHPAJLLZMRL-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 427.77, ALogP 4.14, HBA 6, HBD 1, PSA 86.47, QED 0.61
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)c2ccc(-c3ccc(-c4cc(C)n[nH]4)s3)cc2)cc1
InChIKey: IPXSXTDOLLJXDJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of TEV cleavage site-fused-GST tagged BRD4(BD1) (unknown origin) using SGRGK(Ac)CGK(Ac)-GLGK(Ac)GGAK(Ac)RHRKVG-peptide after 3 hrs by HTRF assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 601.71, ALogP 3.86, HBA 9, HBD 3, PSA 147.53, QED 0.23
Compound (SMILES): CN1CCN(Cc2ccc(-c3cn([C@H]4CC[C@H](O)CC4)c4nc(NC5CCCCC5)ncc34)cc2)CC1
InChIKey: OWENAMOFXYZEJA-DIVCQZSQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using 5'-FAM-KKKKEEIYFFF-CONH2 as substrate after 180 mins by MCE assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 502.71, ALogP 5.07, HBA 7, HBD 2, PSA 69.45, QED 0.49
Compound (SMILES): Cc1cc(C(=O)O)sc1Cl
InChIKey: DFFITKIQYSTVPF-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 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 176.62, ALogP 2.41, HBA 2, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): Cn1cc(-c2csc(-c3cncc(NC(=O)C4CC4)c3)c2)cn1
InChIKey: OJSLNTSFMXRUEG-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant human N-terminal His6-tagged DYRK1A expressed in Escherichia coli BL21(DE3) using KKISGRLSPIMTEQ-NH2 as substrate after 15 mins in presence of 15 uM [gamma32P]ATP by phosphor imaging analysis
Measurement: IC50 = 42.6 nM (pChEMBL 7.369999885559082)
Descriptors: MW 324.41, ALogP 3.56, HBA 5, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(Cl)c1
InChIKey: RLDGBZWAIDMLAE-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 261.71, ALogP 3.6, HBA 2, HBD 1, PSA 38.33, QED 0.92
Compound (SMILES): CCC(C)Oc1cc(Cl)ccc1COc1ccnn1-c1cc(C(=O)O)ccn1
InChIKey: DRXNXOKZAZEGFK-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 401.85, ALogP 4.38, HBA 6, HBD 1, PSA 86.47, QED 0.6
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(C(=O)OCc3oc(=O)oc3C)cc2)C(=O)N1c1ccccc1O
InChIKey: PVFDYOMOEUTKET-SVKHOINDSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.53, ALogP 4.49, HBA 9, HBD 1, PSA 122.55, QED 0.38
Compound (SMILES): COc1cc2oc(C(=O)NC3CCN(Cc4ccccc4)CC3)cc(=O)c2cc1OC
InChIKey: LPAILSHOHFNZBM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.48, ALogP 3.2, HBA 6, HBD 1, PSA 81.01, QED 0.66
Compound (SMILES): O=C(O)C1CCCN(C/C=C/CC(c2ccccc2)c2ccccc2)C1
InChIKey: VCTODHAXVTUVJZ-BQYQJAHWSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Displacement of NO711 from mouse GAT1 expressed in stable HEK293 cells preincubated for 10 mins followed by NO711 addition and measured after 40 mins by LC-ESI-MS/MS analysis
Measurement: Ki = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 349.47, ALogP 4.56, HBA 2, HBD 1, PSA 40.54, QED 0.74
Compound (SMILES): CC(C)n1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)ncnc21
InChIKey: RTKBNEVQJCDGQM-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 = 10 nM (pChEMBL 8)
Descriptors: MW 495.51, ALogP 5.29, HBA 6, HBD 1, PSA 86.27, QED 0.41
Compound (SMILES): CSc1ncc2c(n1)CCc1cnc(Nc3ccc(C(=O)N4CCN(C)CC4)cc3)nc1-2
InChIKey: AECGDPISJWJVMA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of full-length human CDK2/N-terminal GST-tagged Cyclin A2 (1 to 432 residues) expressed in Baculovirus expression system using FAM-P8/P18 as substrate measured after 40 mins
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 447.57, ALogP 2.89, HBA 8, HBD 1, PSA 87.14, QED 0.48
Compound (SMILES): CCCCCCCCOc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: QXHZOYZXDIMZTE-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 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 588.84, ALogP 6.6, HBA 8, HBD 1, PSA 65.99, QED 0.21
Compound (SMILES): C[C@@H]1CC[C@H]2C(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCC6CCOCC6)c([N+](=O)[O-])c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)=C(C(F)(F)F)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4
InChIKey: MFQHEQUEWDAVMV-VWDYGGEKSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FAM-labelled Bax binding to Bcl-xL (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 968.02, ALogP 7.4, HBA 15, HBD 3, PSA 208.95, QED 0.07
Compound (SMILES): O=c1[nH]c2ccc(C3=NN=C(NCc4ccc(Cl)cc4)SC3)cc2[nH]1
InChIKey: SDWZEMHPBPRVPC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to wild-type human partial length DYRK1A (H129 to S509 residues) expressed in mammalian expression system by Kinomescan method
Measurement: Kd = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 371.85, ALogP 3.11, HBA 5, HBD 3, PSA 85.4, QED 0.66
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCOCC3)nc(-c3cccc(C(F)(F)F)n3)n2)CC1
InChIKey: XOGJBAWBFBEDJT-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 = 100 nM (pChEMBL 7)
Descriptors: MW 458.44, ALogP 4.53, HBA 7, HBD 2, PSA 84.85, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCCN4CCOCC4)c(OC)c3)ncc2Cl)c1
InChIKey: ZDPYLDVRGJKDOU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length N-terminal His-tagged human BTK expressed in baculovirus infected Sf9 insect cells using Poly(4:1 Glu,Tyr) peptide substrate incubated for 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 31.3 nM (pChEMBL 7.5)
Descriptors: MW 539.04, ALogP 4.85, HBA 9, HBD 3, PSA 109.87, QED 0.22
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(O)cc3)c([N+](=O)[O-])c1)CC2
InChIKey: VIZTXSYQTJENHF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (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 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 420.47, ALogP 4.54, HBA 6, HBD 1, PSA 85.07, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)Nc2cncc(-c3cc(-c4cccnc4)cs3)c2)cc1
InChIKey: VWDCPFVULOPYCN-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant full length human Dyrk1A expressed in Baculovirus expression system using KKISGRLSPIMTEQ as substrate in presence of ATP
Measurement: IC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 371.47, ALogP 5.43, HBA 4, HBD 1, PSA 54.88, QED 0.52
Compound (SMILES): COc1ccc(-c2ccc(C(=O)n3nc(C)cc3C)o2)cc1
InChIKey: RDAMYHSDWCFGNV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate measured after 30 mins
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 296.33, ALogP 3.46, HBA 5, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): COc1cccc2c(Nc3cc(C)[nH]n3)nc(-c3ccccc3)nc12
InChIKey: AKXYAVRNJXIEON-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora B (unknown origin) using FAM-labelled peptide as substrate pretreated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 331.38, ALogP 4.08, HBA 5, HBD 2, PSA 75.72, QED 0.59
Compound (SMILES): C#Cc1c2ncn(CC3(O)CCN(C(=O)C[C@@H](C)c4ccccc4)CC3)c(=O)c2nn1C
InChIKey: ABRGPVVIVBNDCQ-QGZVFWFLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 433.51, ALogP 1.66, HBA 7, HBD 1, PSA 93.25, QED 0.62
Compound (SMILES): Nc1ccc2oc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)cc(=O)c2c1
InChIKey: IWMNPLRLJRDNCG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 405.5, ALogP 3.41, HBA 5, HBD 2, PSA 88.57, QED 0.61
Compound (SMILES): COc1ccc([Se]Cc2cnc(-c3ccc(S(N)(=O)=O)cc3)[se]2)cc1
InChIKey: SRFGQMGPNUZNDU-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 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 486.31
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCCC(=O)O)c2ccccc12
InChIKey: ZPHHWDJVJHTZHN-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 337.4, ALogP 2.38, HBA 4, HBD 2, PSA 92.7, QED 0.72
Compound (SMILES): CC1CN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(=O)(=O)C1
InChIKey: MHPZNUCALZUBKC-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 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 394.44, ALogP 2.72, HBA 4, HBD 1, PSA 62.54, QED 0.74
Compound (SMILES): CCCNc1nn2c(=O)cc(C(F)(F)F)nc2s1
InChIKey: PNWIPCZSMBTBRL-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 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 278.26, ALogP 1.99, HBA 6, HBD 1, PSA 59.29, QED 0.93
Compound (SMILES): CN1CCN(c2nc(N)nc(-c3ccncc3)n2)CC1
InChIKey: GBNBXYQUXOTKEI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human H4R expressed in Sf9 cell membranes co-expressed with G protein Gai2 and Gb1gamma2 incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 3190 nM (pChEMBL 5.5)
Descriptors: MW 271.33, ALogP 0.27, HBA 7, HBD 1, PSA 84.06, QED 0.84
Compound (SMILES): Nc1sc2ccccc2c1Nc1cccc(F)c1
InChIKey: SNKXSFZTIXJVAX-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 258.32, ALogP 4.37, HBA 3, HBD 2, PSA 38.05, QED 0.72
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccnc(Nc4ccc(S(N)(=O)=O)cc4)c2)CC(C)(C)C3)n1
InChIKey: MOQLTEFWRJQFEZ-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 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 474.59, ALogP 4.29, HBA 7, HBD 2, PSA 115.79, QED 0.45
Compound (SMILES): C=CCCNc1nc(NCCC=C)nc(-c2ccccc2)n1
InChIKey: UMUJAZZOIHAZIG-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) expressed in human U87MG cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 295.39, ALogP 3.51, HBA 5, HBD 2, PSA 62.73, QED 0.55
Compound (SMILES): O=C(O)c1ccnc(-n2nc(Cc3ccccc3Cl)cc2O)c1
InChIKey: AAHAWHWZDBQHHR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 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 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.74, ALogP 2.92, HBA 5, HBD 2, PSA 88.24, QED 0.77
Compound (SMILES): CCN1CCN(CCCNC(=O)COc2ccc(-c3ccc(OC)cc3)cc2)CC1
InChIKey: KYXGSMDRHQWMAB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Aedes aegypti
UniProt: Q6A2E2
Assay: Inhibition of recombinant Aedes aegypti AChE1 expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 411.55, ALogP 2.88, HBA 5, HBD 1, PSA 54.04, QED 0.61
Compound (SMILES): CN([C@@H](CCO)C(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F
InChIKey: YYXOHGQWYWXPJB-QFIPXVFZSA-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 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 670.65, ALogP 5.44, HBA 6, HBD 3, PSA 135.45, QED 0.14
Compound (SMILES): Cc1c(N)cccc1-c1ccc(C(=O)c2cc(F)c(F)c(O)c2F)s1
InChIKey: FUQDWDBCRIPWDB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placental microsomal fraction 17beta-HSD2 using [3H]-E2 as substrate after 20 mins in presence of NAD+ by radio-flow detector based analysis
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 363.36, ALogP 4.66, HBA 4, HBD 2, PSA 63.32, QED 0.4
Compound (SMILES): O=C(O)CCc1csc(NC(=O)c2ccc(CNc3ccccc3C(F)(F)F)cc2)n1
InChIKey: GBPADPRXTZXBBD-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of recombinant human SCD1 expressed in baculovirus expression system assessed as reduction in [3H]H2O production using stearoyl [9,10-3H]CoA as substrate in presence of NADH incubated for 30 mins by scintillation counting method
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 449.45, ALogP 5.04, HBA 5, HBD 3, PSA 91.32, QED 0.45
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(NS(C)(=O)=O)cn23)CC1
InChIKey: ZFMNHYBSLMSNJE-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 <= 1000 nM (pChEMBL 6)
Descriptors: MW 496.42, ALogP 3.34, HBA 6, HBD 1, PSA 87.02, QED 0.59
Compound (SMILES): CCN(CC)CCCOc1ccccc1/C=C1\COc2ccccc2C1=O
InChIKey: XRPNJYIZSUSEQR-KNTRCKAVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 to 3 mins time interval by Ellman's method
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 365.47, ALogP 4.46, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCCNC3CCCCC3)cc2)n(CCCC)c1=O
InChIKey: HJBVYMPSVYMEAY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membranes
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 635.85, ALogP 4.22, HBA 10, HBD 2, PSA 115.42, QED 0.21
Compound (SMILES): CC[C@@H](Nc1nc(N[C@H](CC)C(F)(F)F)nc(-c2cccc(Cl)n2)n1)C(F)(F)F
InChIKey: SDUBFPITPDQUSW-NXEZZACHSA-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 442.8, ALogP 5.09, HBA 6, HBD 2, PSA 75.62, QED 0.46
Compound (SMILES): CC(C)(CN1C(=O)c2cccc3cccc(c23)C1=O)C[N+](C)(C)CCCCCCCC[N+](C)(C)CC#CCOC1=NOCC1.[Br-].[Br-]
InChIKey: VXVHTNVRAZABMB-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 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 604.84, ALogP 5.71, HBA 5, HBD 0, PSA 68.2, QED 0.11
Compound (SMILES): Cc1ncc(Cc2csc(CNCC34CC5CC(CC(C5)C3)C4)c2C)c(N)n1
InChIKey: GNTZYJSCTRUFLJ-UHFFFAOYSA-N
Target: Thiamine transporter ThiT (SINGLE PROTEIN), Lactococcus lactis subsp. cremoris (strain MG1363)
UniProt: A2RI47
Assay: Binding affinity to wild-type Lactococcus lactis MG1363 N-terminal His8-tagged ThiT expressed in Lactococcus lactis NZ9000 by isothermal calorimetric titration method
Measurement: Kd = 49800 nM (pChEMBL 4.300000190734863)
Descriptors: MW 396.6, ALogP 4.63, HBA 5, HBD 2, PSA 63.83, QED 0.75
Compound (SMILES): COc1ccc(Cl)cc1OC1CN(S(=O)(=O)c2ccc3c(cnn3C)c2)C1
InChIKey: SBJKCLMWIUMEIM-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 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 407.88, ALogP 2.69, HBA 6, HBD 0, PSA 73.66, QED 0.65
Compound (SMILES): CCc1ccc(COc2ccnn2-c2cc(C(=O)O)ccn2)c(F)c1
InChIKey: VESNHHASMCDWDO-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 341.34, ALogP 3.25, HBA 5, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc(-c2ccsc2C(=O)c2ccccc2Cl)cc1
InChIKey: IRBDRZURQRQWSA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Displacement of [3H]-T0901317 from recombinant human His-SUMO-tagged RORbeta LBD (71 to 459 residues) expressed in Escherichia coli BL21(DE3) after 1 hr by TopCount scintillation proximity assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 354.9, ALogP 6.6, HBA 2, HBD 0, PSA 17.07, QED 0.48
Compound (SMILES): CC(C)c1ccc(C(=O)N(CC(=O)NC2CCCCC2)Cc2ccc(C(=O)NO)cc2)cc1
InChIKey: HZYLVYNCWLAIGF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length human N-terminal GST-tagged HDAC6 expressed in baculovirus infected Sf9 insect cells using ZMAL as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 451.57, ALogP 4.02, HBA 4, HBD 3, PSA 98.74, QED 0.42
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3C4CCC3COC4)nc(-c3cncc4[nH]ccc34)n2)CC1
InChIKey: ZFKMUEUDOZOGQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells after 60 mins by Hoechst 33258 staining-based assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 425.51, ALogP 2.42, HBA 7, HBD 1, PSA 101.07, QED 0.68
Compound (SMILES): Cc1ccc(N2CCN(c3ccc(/C=N/NC(=O)c4ccc(S(N)(=O)=O)cc4)cc3)CC2)c(C)c1
InChIKey: BVPOYMRJRPTEGB-MTDXEUNCSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 491.62, ALogP 3.04, HBA 6, HBD 2, PSA 108.1, QED 0.41
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)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)O
InChIKey: RIZIDLIMUHSQES-ZQDBKDTMSA-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 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 4907.42
Compound (SMILES): CNc1nccc(-c2c[nH]c(=O)c(N)c2)n1
InChIKey: KHPWXBBPXQOMHZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of full length human Mps1 using fluorescence-labeled H236 peptide as substrate after 60 to 90 mins in presence of ATP by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 217.23, ALogP 0.46, HBA 5, HBD 3, PSA 96.69, QED 0.68
Compound (SMILES): Nc1oc2cnccc2c1Nc1cc(Cl)c(F)c(Cl)c1
InChIKey: URRRSVKQFMIKEJ-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 312.13, ALogP 4.6, HBA 4, HBD 2, PSA 64.08, QED 0.68
Compound (SMILES): CC(C)N1CCC(N[C@H]2CC[C@@H](c3cccc(-c4cc5cc(F)ccc5[nH]4)c3)CC2)CC1
InChIKey: PILBHAWLGPGBMJ-IHRKKFBRSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of recombinant full length human p97 (1 to 806 residues) expressed in Escherichia coli Rosetta 2 (DE3) using 100 uM ATP as substrate after 90 mins by luminescence assay
Measurement: IC50 = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 433.62, ALogP 6.46, HBA 2, HBD 2, PSA 31.06, QED 0.48
Compound (SMILES): CC1(C)NC(=O)N(CC(O)CN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1=O
InChIKey: PTJNFOHRMGJLPA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 1152 nM (pChEMBL 5.940000057220459)
Descriptors: MW 436.56, ALogP 2.08, HBA 5, HBD 2, PSA 76.12, QED 0.65
Compound (SMILES): CC(C)N1CCCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S1(=O)=O
InChIKey: PGRZZVALMKITRN-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 = 1667 nM (pChEMBL 5.78000020980835)
Descriptors: MW 437.51, ALogP 3.09, HBA 4, HBD 1, PSA 65.78, QED 0.67
Compound (SMILES): CCNC(=O)Nc1ncnc2c1cnn2CCN1CCCCC1
InChIKey: DUVUROKKHZRURZ-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 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 317.4, ALogP 1.45, HBA 6, HBD 2, PSA 87.97, QED 0.87
Compound (SMILES): Clc1ccc(-c2ncnc3c2cnn3CCN2CCCCC2)s1
InChIKey: IRDIWCWGLWQNKK-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 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 347.87, ALogP 3.69, HBA 6, HBD 0, PSA 46.84, QED 0.72
Compound (SMILES): Oc1ccc(-c2cnc3[nH]cc(-c4ccc(F)cc4)c3c2)cc1O
InChIKey: IRJDHVRCNAUAOH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of rat recombinant 6His-tagged DYRK1A (1 to 502 residues) catalytic domain expressed in Escherichia coli BL21 (DE3) using KISGRLSPIMTEQ as substrate after 30 mins by UFLC analysis
Measurement: IC50 = 20.7 nM (pChEMBL 7.679999828338623)
Descriptors: MW 320.32, ALogP 4.45, HBA 3, HBD 3, PSA 69.14, QED 0.48
Compound (SMILES): Nc1nc(OCc2cccc(F)c2)c2nn[nH]c2n1
InChIKey: XBMKNZWCORWVDP-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human MPO assessed as reduction in enzyme-mediated chlorination by measuring reduction in HOCl formation preincubated for 10 mins followed by H2O2/NaCl addition and measured at 30 secs time interval for 5 mins by APF dye based fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 260.23, ALogP 1.05, HBA 6, HBD 2, PSA 102.6, QED 0.73
Compound (SMILES): O=C(Nc1oc2cnccc2c1Nc1ccc(F)c(Cl)c1)OCc1ccccc1
InChIKey: UEVKNKACTCQGHF-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 411.82, ALogP 6.11, HBA 5, HBD 2, PSA 76.39, QED 0.41
Compound (SMILES): CS(=O)(=O)N(CC(O)Cn1c2ccccc2c2ccccc21)c1ccc(Br)cc1
InChIKey: CXUOJHLJMWTHMJ-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 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 473.39, ALogP 4.38, HBA 4, HBD 1, PSA 62.54, QED 0.45
Compound (SMILES): CC(=O)OC[C@]1(C)C[C@@H](OC(C)=O)C[C@@]2(C)[C@@H]3CC[C@](C)([C@@H](O)CO)C=C3CC[C@H]12
InChIKey: WOAIJGKXWYXWII-LKJYPZGBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor 10a using Z-D-Arg-Gly-Arg-pNA.2HCl as substrate preincubated for 15 mins followed by substrate addition by UV absorption assay
Measurement: IC50 = 5617 nM (pChEMBL 5.25)
Descriptors: MW 422.56, ALogP 3.39, HBA 6, HBD 2, PSA 93.06, QED 0.52
Compound (SMILES): CC(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3Cl)nc3ccc(N4CCCS4(=O)=O)cn23)CC1
InChIKey: YSRQBNMNVCSEPA-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 <= 1000 nM (pChEMBL 6)
Descriptors: MW 522.46, ALogP 3.51, HBA 6, HBD 0, PSA 78.23, QED 0.52
Compound (SMILES): CNc1ncc(C(=O)OCc2cccc(F)c2)c2nc(-c3ccco3)nn12
InChIKey: NWWKYDWORDCFBN-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 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 367.34, ALogP 2.92, HBA 8, HBD 1, PSA 94.55, QED 0.54
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OC)cc2)[C@H]1NC(C)=O
InChIKey: YSTUYVQJSWGHSL-PWRODBHTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (strain A/Budgerigar/Hokkaido/1/1977 H4N6)
UniProt: Q6XV28
Assay: Inhibition of Influenza A virus A/duck/Guangdong/674/2014(H5N6) neuraminidase N6 using fluorogenic MUNANA as substrate preincubated for 10 mins followed by substrate addition measured after 40 to 60 mins by fluorescence-based assay
Measurement: IC50 = 18105.33 nM (pChEMBL 4.739999771118164)
Descriptors: MW 404.51, ALogP 2.65, HBA 5, HBD 3, PSA 96.89, QED 0.55
Compound (SMILES): CCOC(=O)c1cn(C(=O)c2ccc(C#N)cc2)c2ncccc12
InChIKey: UWAWXBWSNJFWPG-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 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 319.32, ALogP 2.77, HBA 6, HBD 0, PSA 84.98, QED 0.69
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CC[C@H](NCc2ccccc2)C1
InChIKey: KUXMUFBDKNYOTH-HNNXBMFYSA-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 360.44, ALogP 1.97, HBA 5, HBD 1, PSA 67.87, QED 0.88
Compound (SMILES): C=CC(=O)N(C)[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(CCN4CCCC4)cc3)n2)C1
InChIKey: AAZLLXXSMCDQCH-NRFANRHFSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 residues) expressed in baculovirus expression system using FITC-AHA-EEPLYWSFPAKKK-NH2 substrate measured after 90 mins by off-chip mobility shift assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 462.6, ALogP 2.79, HBA 6, HBD 2, PSA 94.8, QED 0.56
Compound (SMILES): Fc1cccc(-c2ccc3nc(-c4ccc(Cl)cc4)c(CN4CCOCC4)n3c2)c1
InChIKey: VROWGYPPBWGPMI-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 421.9, ALogP 5.29, HBA 4, HBD 0, PSA 29.77, QED 0.45
Compound (SMILES): CC1CCCC=C1c1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F
InChIKey: HLRYZGDLHKQTNR-UHFFFAOYSA-N
Target: L-lactate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: V9HWB9
Assay: Inhibition of LDH (unknown origin) assessed as reduction in lactate production by cell-based assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 624.74, ALogP 6.37, HBA 7, HBD 2, PSA 128.17, QED 0.22
Compound (SMILES): CNS(=O)(=O)c1ccc(CCNC(=O)c2cc(Cl)ccc2O)cc1
InChIKey: RJVSJAIRQDHGCX-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774A.1 cells assessed as reduction in LPS-stimulated IL-1beta levels pre-incubated with LPS for 4.5 hrs followed by incubation for 30 mins in presence of ATP and measured after 30 mins by ELISA
Measurement: IC50 = 10480 nM (pChEMBL 4.980000019073486)
Descriptors: MW 368.84, ALogP 1.93, HBA 4, HBD 3, PSA 95.5, QED 0.73
Compound (SMILES): CC(C)(C)CC(=O)N1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: WKKXALIDHCKOIX-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 511.63, ALogP 5.66, HBA 6, HBD 0, PSA 83.99, QED 0.25
Compound (SMILES): O=c1cc(Sc2ccccc2-c2ccc(C(F)(F)F)cc2)[nH]c(=O)n1O
InChIKey: GAMDIPUOGIPEIC-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 380.35, ALogP 3.61, HBA 5, HBD 2, PSA 75.09, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccccc2Cl)c1
InChIKey: QFLAGELTZRUHMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as enzyme inhibitor complex formation preincubated for 15 mins and measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydrase assay
Measurement: Ki = 323.1 nM (pChEMBL 6.489999771118164)
Descriptors: MW 341.78, ALogP 2.34, HBA 4, HBD 4, PSA 121.52, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CCCCCNC(=O)CCSSCC(=O)NCCCCNc1ccc(O)c2c1C(=O)c1ccccc1C2=O)C(C)C)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: BNRSVCMAPACQAD-OSOMLRRUSA-N
Target: HLA class II histocompatibility antigen, DRB1-15 beta chain (SINGLE PROTEIN), Homo sapiens
UniProt: P01911
Assay: Inhibition of biotin-labeled MBP (85 to 99 residues) binding to HLA class 2 DRB1*1501 mutant allele after 2 hrs by TMB + substrate-chromogen based assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 2265.69
Compound (SMILES): CCCCN(CC1CCN(Cc2ccccc2)CC1)C(C)=O
InChIKey: ZBSFYGWLNZFOAC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 1257 nM (pChEMBL 5.900000095367432)
Descriptors: MW 302.46, ALogP 3.55, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): c1ccc(-c2cccc(CN[C@H]3C[C@@H]3c3ccccc3)c2)cc1
InChIKey: WIQHXHNUMWQTDT-YADHBBJMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged LSD1 (2 to 852 residues) (unknown origin) expressed in baculovirus infected sf9 cells preincubated for 15 mins followed by H3K4me2 substrate addition measured after 60 mins by amplex red reagent based HRP enzyme coupled fluorescence assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 299.42, ALogP 5, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): Cc1cccc(OCCCOc2ccc3c(c2)OCC3CC(=O)O)c1
InChIKey: YSUZPMOYIQCPNL-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 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 342.39, ALogP 3.79, HBA 4, HBD 1, PSA 64.99, QED 0.74
Compound (SMILES): CCCN1CC(=O)N2Cc3c(c4cc(OCc5ccccc5)ccc4n3Cc3ccc(C(=O)NO)cc3)CC2C1=O
InChIKey: VVCXAKKEGUUHDB-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 = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 552.63, ALogP 3.89, HBA 6, HBD 2, PSA 104.11, QED 0.26
Compound (SMILES): CCOc1ccc(OC)cc1C1(N2CCN(c3ccncc3)CC2)C(=O)N(S(=O)(=O)c2ccc(OC)c3cccnc23)c2ccc(C#N)cc21
InChIKey: FKCDNXBPCBYUIK-UHFFFAOYSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Displacement of [3H]AVP from human vasopressin V1b receptor expressed in CHO cell membranes after 60 mins by TopCount microplate scintillation counting method
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 690.78, ALogP 4.72, HBA 11, HBD 0, PSA 138.19, QED 0.21
Compound (SMILES): COCCc1c[nH]c2ncnc(-c3ccc4c(c3)N(C#N)CCO4)c12
InChIKey: UEDWZOQXFUIRAN-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 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 335.37, ALogP 2.49, HBA 6, HBD 1, PSA 87.06, QED 0.74
Compound (SMILES): CN(CC(=O)N(Cc1ccc(C2CCCCC2)cc1)c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1cccnc1
InChIKey: CLANRWLTZGOJPS-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Mus musculus
UniProt: P42227
Assay: Inhibition of STAT3 DNA binding activity in mouse NIH/3T3 nuclear extract preincubated for 30 mins followed by [32P]hSIE addition measured after 30 mins by electrophoretic mobility shift assay
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 537.64, ALogP 4.39, HBA 6, HBD 2, PSA 128.11, QED 0.41
Compound (SMILES): Cc1cccc2cc(-c3ccccc3)oc12
InChIKey: GKAZAFJMMNXDEQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 15 mins followed by substrate addition and measured over 15 mins by Amplex red reagent based fluorimetric assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 208.26, ALogP 4.41, HBA 1, HBD 0, PSA 13.14, QED 0.58
Compound (SMILES): CCn1cnc2c1c(=O)[nH]c(=O)n2Cc1ccc(CNS(=O)(=O)CCc2ccccc2)cc1
InChIKey: IXKLYJGXOWAKAR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of TEV cleavage site-fused-GST tagged BRD4(BD1) (unknown origin) using SGRGK(Ac)CGK(Ac)-GLGK(Ac)GGAK(Ac)RHRKVG-peptide after 3 hrs by HTRF assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 467.55, ALogP 1.62, HBA 7, HBD 2, PSA 118.85, QED 0.39
Compound (SMILES): CCC1(C)C(C)=Nc2ccc(-c3nc(Nc4ccc(C5CCNCC5)cn4)ncc3F)cc21
InChIKey: QOZXIEPBWMXQKW-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 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 444.56, ALogP 5.66, HBA 6, HBD 2, PSA 75.09, QED 0.53
Compound (SMILES): O=C(O)CCCNS(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: FBWOGPMEHIGLBP-UHFFFAOYSA-N
Target: Fatty acid-binding protein, adipocyte (SINGLE PROTEIN), Homo sapiens
UniProt: P15090
Assay: Displacement of 1,8-ANS from FABP4 (unknown origin) after 3 mins by fluorescence assay
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 312.17, ALogP 2.14, HBA 3, HBD 2, PSA 83.47, QED 0.79
Compound (SMILES): CCCc1nc2oc(-c3ccc(F)cc3)c(C(=O)NC)c2cc1-c1cccc(C(=O)NC(C)(C)C)c1
InChIKey: QKCYDPVVNKDBNN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of C-terminal 18 amino acids truncated HCV Con1 NS5B RNA dependent RNA polymerase C316N mutant expressed in Escherichia coli BL21 (DE3) using pGpG primer/homopolymeric C template assessed as decrease in RNA synthesis preincubated for >= 1 hr followed by primer and GTP/[33P]-GTP addition measured after 15 mins by scintillation proximity assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 487.58, ALogP 6.14, HBA 4, HBD 2, PSA 84.23, QED 0.34
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)c2ccc(C#N)cc2)CC12CC2
InChIKey: IVYZKJYSZOVZGL-KRWDZBQOSA-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 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 372.43, ALogP 2.57, HBA 5, HBD 1, PSA 88.91, QED 0.76