lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)n(C(=O)c2ccc(-c3cccc([N+](=O)[O-])c3)o2)n1
InChIKey: NJLKHBINEWESRQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate measured after 30 mins
Measurement: IC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 311.3, ALogP 3.36, HBA 6, HBD 0, PSA 91.17, QED 0.55
Compound (SMILES): Cc1cc(=O)[nH]c(=O)n1C(=O)c1ccccc1
InChIKey: PBHWFDVZJIBJHQ-UHFFFAOYSA-N
Target: Thymidine phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P19971
Assay: Inhibition of thymidine phosphorylase (unknown origin) using thymidine as substrate after 1 hr by spectrophotometric analysis
Measurement: IC50 = 92400 nM (pChEMBL 4.03000020980835)
Descriptors: MW 230.22, ALogP 0.53, HBA 4, HBD 1, PSA 71.93, QED 0.78
Compound (SMILES): Cc1nc(Nc2ccccc2)sc1C(=O)c1cnc(N)n1-c1ccc(Cl)cc1
InChIKey: IHBSFTOKRYGLOH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human A1 receptor expressed in CHO cell membranes
Measurement: Ki = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 409.9, ALogP 4.85, HBA 7, HBD 2, PSA 85.83, QED 0.46
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCc3cn(CCOCCOc4ccc(-c5oc6ccccc6c(=O)c5OCc5ccccc5)cc4)nn3)ccc12
InChIKey: UJKKGSFKWZFKAY-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 775.86, ALogP 8.9, HBA 11, HBD 0, PSA 128.05, QED 0.08
Compound (SMILES): CCC[C@H](C)Nc1ncc2c(-c3ccc(CN4CCN(C)CC4)cc3)cn([C@H]3CC[C@H](O)CC3)c2n1
InChIKey: PGXKVCTXUZHTHO-TUSQITKMSA-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 490.7, ALogP 4.92, HBA 7, HBD 2, PSA 69.45, QED 0.47
Compound (SMILES): COc1cc(N2CCCC2)c(OC)cc1/C=C1/NC(=O)NC1=O
InChIKey: KXAGAFWODPZSHZ-YRNVUSSQSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase RNase H activity using 18-nucleotide 3'-fluorescein-labeled RNA/5'-dabsyl-labeled DNA hybrid as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 317.35, ALogP 1.48, HBA 5, HBD 2, PSA 79.9, QED 0.65
Compound (SMILES): CCO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[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: GPZGXSFHPLUMHE-JQEUAWNDSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Inhibition of recombinant human FKBP12 expressed in Escherichia coli using succinyl-Ala-Phe-Pro-Phe-4-nitroanilide as substrate measured after 5 to 10 mins by spectrophotometric method
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 928.21, ALogP 6.57, HBA 13, HBD 3, PSA 195.43, QED 0.14
Compound (SMILES): CCCCCCCCCCCCC/C(=N\O)c1cc(-c2cccc(F)c2)ccc1O
InChIKey: MPDNEEWSVSRETJ-AZPGRJICSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human C-terminal His-tagged MAGL expressed in Escherichia coli using 4-NPA as substrate measured after 30 mins
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 413.58, ALogP 8.08, HBA 3, HBD 2, PSA 52.82, QED 0.14
Compound (SMILES): COc1ccc(NC(=O)c2cc(=O)c3cc(/C=C/C(=O)OCCN(C)C)ccc3o2)cc1
InChIKey: IRXOULORBNCFOC-VZUCSPMQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 436.46, ALogP 3.17, HBA 7, HBD 1, PSA 98.08, QED 0.43
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)CN1CCN(CCCSc2nc3ccccc3o2)CC1
InChIKey: JQMUFPASLVRWSI-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of ACAT in human J774A.1 cells assessed as reduction in esterified-cholesterol accumulation after 18 hrs in presence of 25-hydroxycholesterol by cholesterol E-test analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 494.71, ALogP 5.81, HBA 6, HBD 1, PSA 61.61, QED 0.28
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1cccc(C(OCCN2CCCCC2)c2cc3nccc(C(=O)O)c3s2)c1
InChIKey: KIIDGZQVWULCMZ-JXMROGBWSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Irreversible inhibition of recombinant KDM5B ARID/PhD1 domain deletion mutant (1 to 755 residues) (unknown origin) expressed in Escherichia coli using H3 (1 to 21 residues) K4me3 as substrate preincubated for 10 mins followed by substrate/alphaKG/(NH4)2Fe(SO4)2 addition measured after 1 hr by alphaLISA assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 522.67, ALogP 4.64, HBA 7, HBD 2, PSA 95, QED 0.35
Compound (SMILES): Fc1cc(F)cc(Nc2nc(N[C@H]3CCC(F)(F)C3)nc(-c3cncc(C(F)(F)F)n3)n2)c1
InChIKey: ZPNAECASCHOTOG-NSHDSACASA-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 473.36, ALogP 4.97, HBA 7, HBD 2, PSA 88.51, QED 0.51
Compound (SMILES): CC(C)(CO)Nc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: NYXCISZMFUQOGF-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 473.38, ALogP 4.29, HBA 8, HBD 3, PSA 108.74, QED 0.46
Compound (SMILES): CC(C)S(=O)(=O)N1CCN(c2ccc(CO[C@H]3CO[C@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)OC3)cc2)CC1
InChIKey: SEMARGPFXSZBAC-FCMXBYMOSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells assessed as reduction in [3H]-acetic acid level preincubated for 60 mins followed by [21-3H]17alpha-hydroxyl-Pregnenolone substrate addition measured after 4 hrs by TopCount method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 609.58, ALogP 4.54, HBA 8, HBD 0, PSA 86.13, QED 0.35
Compound (SMILES): CN(C)CCCc1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1
InChIKey: UFHZMIKXSGTKFX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Kinase Assays: Kinase assays are commonly used for determining the ability of a small molecule to inhibit enzyme activity. By measuring the degree of phosphorylation of a substrate at varying concentrations of inhibitor, the concentration of inhibitor resulting in 50% enzymatic activity (IC50) can be obtained. The IC50 is defined as the inflection point of the sigmoidal graph obtained when plotting substrate phosphorylation vs. inhibitor concentration. Experiments were conducted during development of embodiments herein using radiolabeled ATP to detect substrate phosphorylation in the presence of amlexanox analogs to determine the potency (IC50) of said analogs.TBK1 (residues 1-657) and IKKε (residues 1-655) were purified from insect cells to ≥90% purity by coomassie staining. Reactions containing 50 nM TBK1 or IKKε, 7 μM myelin basic protein (MBP), and inhibitor in reaction buffer (50 mM HEPES pH 7.5, 10 mM NaCl, 10 mM MgCl2, 1 mM DTT) were initiated with 5 μM ATP spiked with [γ-32P]-ATP and allowed to proceed for 30 minutes at room temperature. Reactions were quenched with SDS gel loading dye, run on 4-15% SDS-PAGE gels, and imaged on phosphorimaging screens. Band intensities corresponding to phosphorylated MBP were quantified with ImageQuant and the data analyzed in Prism 6. Dose-response assay band intensities were normalized and fit to a sigmoidal dose-response equation with the Hill slope fixed at −1 and the top constrained to 100.
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 341.37, ALogP 2.12, HBA 6, HBD 2, PSA 109.66, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2(CCc3cc(-c4ccc(CS(=O)(=O)Cc5cccnc5)cc4)ccc3O2)CC1
InChIKey: JVKQWSXRICFIOZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO-K1 cells after 4 hrs by Bright-Glo luciferase assay
Measurement: EC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 548.71, ALogP 5.96, HBA 6, HBD 0, PSA 85.8, QED 0.39
Compound (SMILES): CCCN1C(=O)C2Cc3c(n(Cc4ccc(C(=O)NO)cc4)c4ccccc34)CN2C1=O
InChIKey: BRPMVTSFNHMXPY-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 = 10.1 nM (pChEMBL 8)
Descriptors: MW 432.48, ALogP 2.91, HBA 5, HBD 2, PSA 94.88, QED 0.37
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GOFKTWKLJPDQCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from human 5HT1A receptor expressed in stable CHO cell membranes by radioligand binding assay
Measurement: Ki = 1363 nM (pChEMBL 5.869999885559082)
Descriptors: MW 535.98, ALogP 7.83, HBA 2, HBD 1, PSA 23.47, QED 0.25
Compound (SMILES): O=C(O)CCC(=O)Nc1cc(Nc2ccc(Cl)cc2)ncn1
InChIKey: FAQVIRHBDLOKHC-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 320.74, ALogP 2.68, HBA 5, HBD 3, PSA 104.21, QED 0.76
Compound (SMILES): Cc1noc(C)c1C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4cccc(C#N)c4)c(C)c23)CC1
InChIKey: PRHZGCBKSLPIAN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 496.57, ALogP 4.63, HBA 7, HBD 1, PSA 117.05, QED 0.44
Compound (SMILES): COc1ccc(-c2nccc3c(Nc4ccc(F)c(Cl)c4)c(N)oc23)cc1
InChIKey: JKPCNONPPLQAKB-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 383.81, ALogP 5.62, HBA 5, HBD 2, PSA 73.31, QED 0.48
Compound (SMILES): CNc1ncc(C(=O)NCCc2ccccc2)c2nc(-c3ccco3)nn12
InChIKey: GVHOOSWGDIAYGW-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 = 29.7 nM (pChEMBL 7.53000020980835)
Descriptors: MW 362.39, ALogP 2.4, HBA 7, HBD 2, PSA 97.35, QED 0.55
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccco3)CC2)nc2ccsc12
InChIKey: WMIDHLARPIYJLA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild-type HIV1 3B reverse transcriptase infected in human MT4 cells assessed as protection against virus-induced cytotoxicity by MTT assay
Measurement: EC50 = 3.55 nM (pChEMBL 8.449999809265137)
Descriptors: MW 459.58, ALogP 5.64, HBA 8, HBD 1, PSA 87.21, QED 0.4
Compound (SMILES): COc1cc2nc(N3CCN(C)CC3)cc(NC3CCN(C)CC3)c2cc1OC
InChIKey: IJYJCNYZUXCMQM-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 399.54, ALogP 2.51, HBA 7, HBD 1, PSA 53.1, QED 0.83
Compound (SMILES): CCn1c(=O)n(Cc2nnc(C)s2)c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc21
InChIKey: ZHTUVSJVLAGDGJ-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 435.53, ALogP 1.22, HBA 9, HBD 1, PSA 115.95, QED 0.62
Compound (SMILES): C[C@@H]1CN(Cc2ccccn2)C[C@@]1(F)c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1
InChIKey: VAEYPNJHYHQGPG-SZNDQCEHSA-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 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 412.47, ALogP 2.18, HBA 7, HBD 1, PSA 88.93, QED 0.71
Compound (SMILES): CCc1cccc(-c2nn3c(c2-c2ccc(O)cc2)C(C)C(C)(C)C3)n1
InChIKey: HKUQMBLFKKCCHK-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 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 347.46, ALogP 5.02, HBA 4, HBD 1, PSA 50.94, QED 0.72
Compound (SMILES): NC(=O)c1ccc(Oc2ccc(C=O)cc2)cc1
InChIKey: FWLHRSUMHBQBMO-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of N-terminal His-tagged thioredoxin-fused human ARTD3 (1 to 533 residues) expressed in Escherichia coli Rosetta2 (DE3) using DNA as substrate after 3 hrs in presence of NAD+
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 241.25, ALogP 2.39, HBA 3, HBD 1, PSA 69.39, QED 0.84
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2cc(OC)cc(OC)c2)cc1.[I-]
InChIKey: ZQOOZRXNZQVSIV-RRABGKBLSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I]-alpha-bungarotoxin from human alpha7 nAChR expressed in human SH-SY5Y cell membranes after 30 mins by gamma counting analysis
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 384.54, ALogP 5.13, HBA 3, HBD 0, PSA 27.69, QED 0.4
Compound (SMILES): CCCCSc1nc2c(s1)-c1ccc([C@H]3CC[C@](N)(COP(=O)(O)O)C3)cc1CC2
InChIKey: GHGRFXTYCAUIBL-HRAATJIYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cell membranes after 45 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 468.58, ALogP 4.88, HBA 6, HBD 3, PSA 105.67, QED 0.29
Compound (SMILES): CC(=O)N[C@@H]1C[C@H](n2c3ccc(O)cc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)O[C@@H](C)[C@@H]1O
InChIKey: YOELNZYRZIJSGB-FIHZCICZSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) by HTRF assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 498.54, ALogP 3.55, HBA 6, HBD 5, PSA 128.61, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)NNC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccc(N)cc1)C(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(N)=O
InChIKey: WGOPEMXYZMAKER-YKPIBRNVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Reversible competitive inhibition of human cathepsin K using fluorogenic AMC-derived peptide substrate assessed as reduction in residual activity preincubated for 30 mins followed by substrate addition
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1387.53
Compound (SMILES): O=c1c2ccccc2nc(SCc2cn(-c3ccccc3)nn2)n1-c1ccc(Br)cc1
InChIKey: LAJQBTOAEXIFQO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 4780 nM (pChEMBL 5.320000171661377)
Descriptors: MW 490.39, ALogP 5.02, HBA 7, HBD 0, PSA 65.6, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3cccnc3)cc2)cc1
InChIKey: KQAOXJFUGXGGPH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Transrepression of recombinant human GAL4-DBD fused RORgammat LBD expressed in HEK293 cells after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 465.58, ALogP 3.97, HBA 5, HBD 2, PSA 105.23, QED 0.52
Compound (SMILES): O=S1(=O)CCCCN1CC(O)Cn1c2cc(F)ccc2c2ccc(F)cc21
InChIKey: FWUPFSPYRTZMGW-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 394.44, ALogP 2.86, HBA 4, HBD 1, PSA 62.54, QED 0.74
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(C(C)(C)C(=O)Nc3ccc(F)cc3F)c(F)c2)cc1
InChIKey: DZUAIKQCQQBQJM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: Transrepression of RORgammat in anti-CD3/CD28 stimulated C57BL/6 mouse CD4-positive T cells assessed as suppression of T cell differentiation to Th17 cells by measuring reduction in IL-17A level after 4 days by ELISA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 518.56, ALogP 5, HBA 4, HBD 2, PSA 92.34, QED 0.44
Compound (SMILES): N=C(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)N1CCC1
InChIKey: RSPMIYMSILQYLZ-XYPUQJIVSA-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 870.02, ALogP -1.91, HBA 10, HBD 11, PSA 303.06, QED 0.03
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CC3CCCc4ccccc43)cn2)c1
InChIKey: XHNIEVIJHDHWDQ-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 333.39, ALogP 3.76, HBA 4, HBD 1, PSA 68.01, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)Nc2cccc(Cl)c2)c1
InChIKey: IOOIXMLDMFUMAW-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 = 377.1 nM (pChEMBL 6.420000076293945)
Descriptors: MW 341.78, ALogP 2.34, HBA 4, HBD 4, PSA 121.52, QED 0.64
Compound (SMILES): CCCc1ccccc1NCc1ccc(C(=O)Nc2nc(C)cs2)cc1
InChIKey: GETHIQUDYMXOSR-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 365.5, ALogP 5.27, HBA 4, HBD 2, PSA 54.02, QED 0.6
Compound (SMILES): Cn1cnc(-c2cc(-c3nn[nH]n3)ccn2)c1-c1ccc(F)cc1OCc1ccccc1
InChIKey: MTWDWEAIUXPPFE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of recombinant human N-terminal GST-tagged JMJD2C (2 to 372 residues) expressed in baculovirus infected sf9 cells using H3K9me3-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 427.44, ALogP 4.05, HBA 7, HBD 1, PSA 94.4, QED 0.44
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(F)c(-c4ccc5c(c4)C4(CCCC4)C(C)=N5)n3)nc2)CC1
InChIKey: SUMQWZPREGGMNQ-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 = 915 nM (pChEMBL 6.039999961853027)
Descriptors: MW 485.61, ALogP 5.48, HBA 7, HBD 1, PSA 69.54, QED 0.52
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1
InChIKey: UUQPVOSOSQITKE-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 346.41, ALogP 1.93, HBA 5, HBD 0, PSA 59.08, QED 0.85
Compound (SMILES): Cc1nc(-c2nc(NC3CCC(F)(F)CC3)nc(NC3CCC(F)(F)CC3)n2)co1
InChIKey: KBXOUHBWHZCWAK-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 428.43, ALogP 4.81, HBA 7, HBD 2, PSA 88.76, QED 0.66
Compound (SMILES): O=C1S/C(=C\c2ccc(Oc3ccc(F)cc3)cc2)C(=O)N1c1ccc(OCCCCN2CCN(CC3CC3)CC2)cc1
InChIKey: LNVZNRXPXXHWQJ-SJIPCVTESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHOK1 cells assessed as reduction in tail current at -80 holding potential after 100 to 200 secs by whole cell automated patch-clamp electrophysiology assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 601.74, ALogP 7.05, HBA 7, HBD 0, PSA 62.32, QED 0.16
Compound (SMILES): NS(=O)(=O)c1ccc(O)c(NC(=O)Nc2ccc([N+](=O)[O-])cc2)c1
InChIKey: MBWGKDULZVJAOP-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 = 2493 nM (pChEMBL 5.599999904632568)
Descriptors: MW 352.33, ALogP 1.59, HBA 6, HBD 4, PSA 164.66, QED 0.37
Compound (SMILES): O=C(CCc1nnc(-c2ccc(F)cc2Br)o1)Nc1ccc2c(c1)c1ccccc1n2CCF
InChIKey: IHYWEHMIRLWHAC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from beta-galactosidase reporter fused human CB2 receptor expressed in CHOK1 cell membranes after 1 hr by scintillation spectrometric analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 525.35, ALogP 6.29, HBA 5, HBD 1, PSA 72.95, QED 0.27
Compound (SMILES): Nc1nc(Oc2ccccc2)c2nn[nH]c2n1
InChIKey: LUZPXNUSKKFJNB-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 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 228.22, ALogP 1.12, HBA 6, HBD 2, PSA 102.6, QED 0.68
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)CN6CCCCC6)[C@](C)(C(=O)O)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: ZCCXZGDQFMRMAF-ZSBJYXBXSA-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 = 1010 nM (pChEMBL 6)
Descriptors: MW 595.87, ALogP 7.31, HBA 5, HBD 1, PSA 83.91, QED 0.34
Compound (SMILES): c1ccc(COc2cccc(CN[C@H]3C[C@@H]3c3ccccc3)c2)cc1
InChIKey: UGEQMZKEUNUTFM-PKTZIBPZSA-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 = 66.5 nM (pChEMBL 7.179999828338623)
Descriptors: MW 329.44, ALogP 4.91, HBA 2, HBD 1, PSA 21.26, QED 0.66
Compound (SMILES): FC(F)(F)Cn1cnc(-c2cc3[nH]nnc3cn2)c1
InChIKey: JSGDESHALYEAHD-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 268.2, ALogP 1.78, HBA 5, HBD 1, PSA 72.28, QED 0.77
Compound (SMILES): Cn1cc(C2CCN(C(=O)C3CCCC3)CC2)c2cc(NC(=O)c3cc(C#N)ccn3)ccc21
InChIKey: WARZELRSSRZTCE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL17A production after 6 days by sandwich ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 455.56, ALogP 4.59, HBA 5, HBD 1, PSA 91.02, QED 0.62
Compound (SMILES): O=C(c1cccc([N+](=O)[O-])c1)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: CFTPVHFNZPGCHE-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 552.03, ALogP 6.19, HBA 6, HBD 0, PSA 83.99, QED 0.19
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(-c4ccc(CO)cc4)n(C)nc3c2=O)CC1)c1ccccc1
InChIKey: HRHFNXITLYXAQR-HXUWFJFHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 515.61, ALogP 2.84, HBA 8, HBD 2, PSA 113.48, QED 0.39
Compound (SMILES): O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Nc2cccc(-c3ccccc3)c2)[C@H]1c1ccccc1
InChIKey: FCGUGPKEDATUBQ-BIYDSLDMSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.53, ALogP 6.19, HBA 2, HBD 2, PSA 66.4, QED 0.37
Compound (SMILES): O=c1cc(Cc2cccc(-c3cc(Cl)cc(C(F)(F)F)c3)c2)[nH]c(=O)n1O
InChIKey: RCHWRPINZNOPGI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV integrase strand transfer activity expressed in Escherichia coli BL21 (DE3) using 5' biotin ATGTGGAAAATCTCTAGCA primer annealed with ACTGCTAGAGATTTTCCACAT 3' Cy5 template preincubated for 10 mins followed by primer/template addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.75, ALogP 3.7, HBA 4, HBD 2, PSA 75.09, QED 0.66
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)NC3(C)CC3)ccc2n(C)c1=O
InChIKey: GQYWMELDXMRFKZ-UHFFFAOYSA-N
Target: Poly(ADP-ribose) glycohydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q86W56
Assay: Inhibition of human full length PARG using Bt-NAD ribosylated PARP1 substrate after 10 mins by TR-FRET assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 323.37, ALogP 0.07, HBA 6, HBD 1, PSA 90.17, QED 0.87
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(Br)cc3O2)cc1
InChIKey: LYLVCGIAEDJGPT-YJBOKZPZSA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 431.28, ALogP 4.25, HBA 4, HBD 1, PSA 64.99, QED 0.69
Compound (SMILES): CC(C)Nc1nc(NC(C)(C)C#N)nc(-c2cc(O)ccc2F)n1
InChIKey: ZKCSHTWHAVTEDI-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 330.37, ALogP 2.92, HBA 7, HBD 3, PSA 106.75, QED 0.77
Compound (SMILES): COc1ccc(/C=C/C(=O)Oc2cc(C)ccc2C(C)C)cc1
InChIKey: MXGGVGPHYZTZAP-XYOKQWHBSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-dopa as substrate preincubated for 10 mins followed by substrate addition and measured for 1 min by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.39, ALogP 4.75, HBA 3, HBD 0, PSA 35.53, QED 0.45
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc3c(Br)csc3c2=O)CC1)c1ccccc1
InChIKey: NRRXSEFLOFZNSO-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 490.42, ALogP 3.77, HBA 6, HBD 1, PSA 75.43, QED 0.59
Compound (SMILES): CN(C)CCCCCCOc1ccc(/C=C2\COc3ccccc3C2=O)cc1
InChIKey: RJVKRHRSUWZTCX-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 = 12810 nM (pChEMBL 4.889999866485596)
Descriptors: MW 379.5, ALogP 4.85, HBA 4, HBD 0, PSA 38.77, QED 0.46
Compound (SMILES): CC1=Nc2c(F)cc(-c3nc(Nc4ccc(N5CCN(CCO)CC5)cn4)ncc3F)cc2C12CCCC2
InChIKey: IIJWYFPAKYPUIM-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 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 519.6, ALogP 4.59, HBA 8, HBD 2, PSA 89.77, QED 0.49
Compound (SMILES): C[N+](C)(CC#CCOC1=NOCC1)CCCCCCCCCCNc1c2c(nc3ccccc13)CCCC2.[Br-]
InChIKey: VHBYMMLXSGUTDF-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 4.5 mins followed by substrate addition and measured after 2.5 mins by Ellman's method
Measurement: IC50 = 1.778 nM (pChEMBL 8.75)
Descriptors: MW 519.75, ALogP 6.48, HBA 5, HBD 1, PSA 55.74, QED 0.18
Compound (SMILES): COc1ccc(C(=O)c2cn(CCN3CCOCC3)c3ccc(OCC(=O)NCCOCCOCCN)cc23)cc1
InChIKey: JHKSFNZFOKQQHS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB2 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 568.67, ALogP 1.7, HBA 10, HBD 2, PSA 126.51, QED 0.18
Compound (SMILES): O=C1[C@@H]2[C@H](C(=O)N1CCCCN1CCN(c3cccc4scnc34)CC1)[C@H]1C=C[C@@H]2C1
InChIKey: JPIZEYQLWAJSNQ-BTYSMDAFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at dopamine D2 receptor (unknown origin) after 60 mins by Ultra lance cAMP assay
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 436.58, ALogP 3.01, HBA 6, HBD 0, PSA 56.75, QED 0.4
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(cc1O)NC(=O)C(C)(C)O2
InChIKey: IYRFDVHTCZXWCB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human His6-tagged BRD4 BD1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells by isothermal titration calorimetry method
Measurement: Kd = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 457.3, ALogP 3.07, HBA 6, HBD 3, PSA 113.96, QED 0.61
Compound (SMILES): OCc1ccc2c(c1)CCC(NCCCCc1ccccc1)CC2
InChIKey: YBIAJANCYGYOLK-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]Ifenprodil from GluN2B receptor (unknown origin) expressed in mouse L(tk-) cell membranes incubated for 120 mins measured for 5 mins by scintillation counting method
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 323.48, ALogP 4.04, HBA 2, HBD 2, PSA 32.26, QED 0.6
Compound (SMILES): O=C(Nc1cccc(Cl)c1)c1cccc(Br)c1
InChIKey: NJSBTVPSISSHNU-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 310.58, ALogP 4.35, HBA 1, HBD 1, PSA 29.1, QED 0.88
Compound (SMILES): CN1CCC2(CCN(S(=O)(=O)c3ccc4c(c3)OCO4)CC2)C1
InChIKey: KLQPRENFRAPFCE-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 338.43, ALogP 1.52, HBA 5, HBD 0, PSA 59.08, QED 0.82
Compound (SMILES): CCOc1ccccc1/C=C/C(=O)c1cc(Br)ccc1O
InChIKey: WGVYETZCGPZSEX-VQHVLOKHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCAP cells assessed as reduction in DHT-induced transcriptional activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 5270 nM (pChEMBL 5.28000020980835)
Descriptors: MW 347.21, ALogP 4.45, HBA 3, HBD 1, PSA 46.53, QED 0.64
Compound (SMILES): CCCCNC(=O)Nc1cccnc1Oc1ccccc1C(C)(C)C
InChIKey: QCUPRKOLVKKSDL-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Antagonist activity at P2Y1 (unknown origin) expressed in human 1321N1 cells assessed as induction of calcium stimulation by fluo-4 dye based assay
Measurement: IC50 = 9980 nM (pChEMBL 5)
Descriptors: MW 341.46, ALogP 5.09, HBA 3, HBD 2, PSA 63.25, QED 0.72
Compound (SMILES): CNc1cc(Nc2cc(F)cc(F)c2OC)nn2c(C(=O)NCC(C)(C)CO)cnc12
InChIKey: FMPWYORBZHRGIE-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of [3H]-(R)-N-(1-(3-(8-methyl-5-(methylamino)-8H-imidazo[4,5-d]thiazolo[5,4-b]pyridin-2-yl)phenyl)ethyl)-2-(methylsulfonyl)benzamide from N-terminal His-tagged TYK2 JH2 domain (unknown origin) after 30 mins by scintillation proximity assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 434.45, ALogP 2.55, HBA 8, HBD 4, PSA 112.81, QED 0.43
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC45CC(C4)C5)c3)cc12
InChIKey: XBBBOYYJAAWGRM-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 552.53, ALogP 5.92, HBA 5, HBD 3, PSA 96.26, QED 0.25
Compound (SMILES): Cc1ccc(-c2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)cc1F
InChIKey: WISPUGCBGDEBHD-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 638.69, ALogP 6.28, HBA 7, HBD 2, PSA 128.17, QED 0.2
Compound (SMILES): CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)[C@@H]1N=C(c2ccccc2O)CS1
InChIKey: IYEGGNJVRGOCIX-ZSTWXAJCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 1 min by Ellman's assay
Measurement: IC50 = 228.6 nM (pChEMBL 6.639999866485596)
Descriptors: MW 506.72, ALogP 3.52, HBA 6, HBD 1, PSA 59.38, QED 0.59
Compound (SMILES): COc1ccc(OCc2cnccn2)c(-c2ccc3c(c2)CCNCC3)c1
InChIKey: FMSGHWWENVVKGG-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 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 361.45, ALogP 3.42, HBA 5, HBD 1, PSA 56.27, QED 0.75
Compound (SMILES): O=C(N1C[C@H](O)C=C[C@@H]1Cc1ccccc1)n1cc(-c2ccc(-c3ccccc3)cc2)nn1
InChIKey: FCIYCEHYJXMAOI-JWQCQUIFSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of recombinant human DAGLalpha expressed in HEK293 cells using PNP-butyrate as substrate pretreated for 20 to 30 mins followed by substrate addition measured every 60 secs for 20 mins by colorimetric method
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.52, ALogP 4.42, HBA 5, HBD 1, PSA 71.25, QED 0.48
Compound (SMILES): COCCNc1cc(NC(=O)N(C)c2cccc(C=O)n2)ncc1C#N
InChIKey: LLKJNWLQWOLODU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (388 to 802 residues) (unknown origin) using 5-Fluo-Ahx-KKKKEEIYFFFG-NH2 as substrate after 60 mins by microfluidic mobility shift assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 354.37, ALogP 1.89, HBA 7, HBD 2, PSA 120.24, QED 0.58
Compound (SMILES): Fc1cc(F)cc(Nc2nc(NC3CC(F)(F)C3)nc(-c3nc(F)ccc3F)n2)c1
InChIKey: YOKUNNSAZUOEON-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 426.32, ALogP 4.44, HBA 6, HBD 2, PSA 75.62, QED 0.46
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](Cc1cc(Cl)cc(C(F)(F)F)c1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: HSDQXZNKOIMNHX-KKPKCPPISA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to N-terminal His-tagged human recombinant XIAP BIR3 (253 to 347 residues) expressed in Escherichia coli BL21(DE3) Gold by isothermal titration calorimetric analysis
Measurement: Kd = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 596.05, ALogP 2.2, HBA 5, HBD 4, PSA 133.63, QED 0.32
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(c2nc3ccccc3o2)CC1
InChIKey: MQFRNLCBADNGMH-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 386.43, ALogP 3.12, HBA 6, HBD 0, PSA 81.87, QED 0.69
Compound (SMILES): Cn1ccnc1C(CC(=O)O)c1ccc(OCC2COc3ccc(Cl)cc3O2)cc1
InChIKey: MUJQNKMMUNXWIV-UHFFFAOYSA-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 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 428.87, ALogP 3.9, HBA 6, HBD 1, PSA 82.81, QED 0.61
Compound (SMILES): CCOC(=O)Nc1sc2ccccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: XLQFBIPTVNETRD-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 364.83, ALogP 6.01, HBA 4, HBD 2, PSA 50.36, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AVWVHLKAKGOBAW-QNMOTYRNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in CHO cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1310.56
Compound (SMILES): Fc1ccc2c(c1)C(Cn1cnc(-c3cc(-c4nn[nH]c4C(F)(F)F)ccn3)c1)CCC2
InChIKey: KIWFXCZHAILNCX-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 442.42, ALogP 5.01, HBA 5, HBD 1, PSA 72.28, QED 0.45
Compound (SMILES): COc1cc([C@H](C(=O)NCc2ccccc2)N2CCN(C(=O)c3cc(F)cc(F)c3)CC2)ccc1C#N
InChIKey: JEEZZJOSUGMGIG-AREMUKBSSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: State-dependent inhibition of human NaV1.7 expressed in HEK293 cells at -20 mV holding potential after 5 mins by IonWorks barracuda electrophysiology method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 504.54, ALogP 3.66, HBA 5, HBD 1, PSA 85.67, QED 0.53
Compound (SMILES): O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)Nc1ccc(Br)cc1
InChIKey: RWLRRRKZQYABFL-XCVCLJGOSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase using xanthine as substrate preincubated for 3 mins followed by substrate addition and measured for every 15 secs for 7 mins by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 466.29, ALogP 5.63, HBA 5, HBD 4, PSA 102.93, QED 0.23
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)N2CCN(c3ccc(/C=C/c4cc(Cl)cc(Cn5ccnc5)c4)cc3)CC2)c1
InChIKey: RTSNYWQTWZNAQP-SNAWJCMRSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of recombinant CYP17 (unknown origin) expressed in human AD293 cells using 21[3H]-17alpha-hydroxyl-pregnenolone as substrate pretreated for 60 mins followed by substrate addition and measured after 4 hrs by Topcount method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 564.07, ALogP 5.17, HBA 7, HBD 0, PSA 101.58, QED 0.17
Compound (SMILES): Nc1oc2c(F)nc(F)cc2c1Nc1ccc(F)c(Cl)c1
InChIKey: WEXCFBZEGNHVSB-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 313.67, ALogP 4.22, HBA 4, HBD 2, PSA 64.08, QED 0.7
Compound (SMILES): C[C@@H](Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(O)n2)n1)C1CC1
InChIKey: XCJURBVXBCWXNR-GHMZBOCLSA-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 >= 1000 nM (pChEMBL 6)
Descriptors: MW 340.43, ALogP 3.06, HBA 7, HBD 3, PSA 95.85, QED 0.71
Compound (SMILES): COc1cc(Nc2c(N)oc3cnccc23)cc(OC)c1
InChIKey: PZZKRYSEMCOTOI-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 285.3, ALogP 3.17, HBA 6, HBD 2, PSA 82.54, QED 0.77
Compound (SMILES): CCCc1cc(O)n(-c2cc(C(=O)O)ccn2)n1
InChIKey: VYUQZEXRXAXQKG-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 247.25, ALogP 1.62, HBA 5, HBD 2, PSA 88.24, QED 0.86