lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccc(N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)S(C)(=O)=O)cc1
InChIKey: FJTCGAJMYGPZPT-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 = 1574 nM (pChEMBL 5.800000190734863)
Descriptors: MW 458.53, ALogP 4.46, HBA 4, HBD 1, PSA 62.54, QED 0.44
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(-c2ccccn2)no1)C(C)C
InChIKey: ACHPYIQTTPANDJ-BPUTZDHNSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 400.48, ALogP 1.54, HBA 7, HBD 2, PSA 113.25, QED 0.72
Compound (SMILES): COc1cc(OC)c2c(=O)c(-c3ccc(OC)c(OCc4ccc(C(F)(F)F)cc4)c3)coc2c1
InChIKey: APASMGLCIZNUTG-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at smo in SAG-treated mouse Light2 cells after 48 hrs by renilla luciferase reporter gene assay
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 486.44, ALogP 6.08, HBA 6, HBD 0, PSA 67.13, QED 0.32
Compound (SMILES): CC(=O)/C=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: NGBDRYCUEWUGNM-WTKPLQERSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-stimulated IDO1 in human MDA-MB-231 cells preincubated for 4 hrs followed by tryptophan addition measured after 5 hrs by methylene blue dye based spectrophotometric method
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 221.64, ALogP 2.26, HBA 2, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(N3CCN(CC(=O)N(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1
InChIKey: ALFGJMBTAHKMAN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 534.06, ALogP 4.38, HBA 8, HBD 1, PSA 90.63, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: XXNQZYMWEVTMER-DNZVHFOBSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [125I]-PYY(1 to 36 residues) from human Y1R expressed in BHK-21 cell membranes after 2 hrs by scintillation proximity assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 4007.49
Compound (SMILES): C=C1C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC(C)=O)[C@H](O)C(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)OC)C(=O)O[C@H](C)[C@H](NC(C)=O)C(=O)O[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: QVYLWCAYZGFGNF-HRINKSIVSA-N
Target: Guanine nucleotide-binding protein subunit alpha-11 (SINGLE PROTEIN), Homo sapiens
UniProt: P29992
Assay: Inhibition of recombinant human Gq/11 coupled N-terminal 3His-tagged M1 receptor expressed in CHOK1 cells assessed as reduction in carbachol-induced IP1 accumulation pretreated for 1 hr followed by carbachol addition and subsequent incubation for 1 hr at 37 degC measured after 15 mins at room temperature by HTRF assay
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 960.09, ALogP -0.65, HBA 15, HBD 5, PSA 285.69, QED 0.1
Compound (SMILES): N#Cc1ccc2c(Nc3cccc(Br)c3)c(N)oc2c1
InChIKey: JPHADCMFHNLEBX-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 328.17, ALogP 4.39, HBA 4, HBD 2, PSA 74.98, QED 0.73
Compound (SMILES): CC(=O)CNc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: GZYMCQBNCUYDKE-SNVBAGLBSA-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 380.37, ALogP 3.16, HBA 7, HBD 2, PSA 92.69, QED 0.76
Compound (SMILES): Cc1cc(=O)[nH]c(=O)n1/C(=N\O)c1ccc(Br)cc1
InChIKey: SARJRRVWTGCDAQ-PTNGSMBKSA-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 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 324.13, ALogP 1.29, HBA 5, HBD 2, PSA 87.45, QED 0.36
Compound (SMILES): CC1=C(C(=O)OCC2CCN(C(=O)OC(C)(C)C)CC2)C(c2cccc(C(F)(F)F)c2)C2=C(CC(C)(C)CC2=O)N1
InChIKey: FLCOGCGNZFPTBC-UHFFFAOYSA-N
Target: Neurogenic locus notch homolog protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46531
Assay: Inhibition of Notch1 deltaE mutant (unknown origin) expressed in HEK293 cells after 16 hrs by resazurin dye-based luciferase reporter gene assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 576.66, ALogP 6.5, HBA 6, HBD 1, PSA 84.94, QED 0.41
Compound (SMILES): CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2C3CC2CN(C)C3)cn1
InChIKey: TVZISUHTUGEDEK-UHFFFAOYSA-N
Target: DNA topoisomerase 4 subunit B (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P20083
Assay: Inhibition of Escherichia coli ParE
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 554.6, ALogP 4.87, HBA 8, HBD 2, PSA 99.17, QED 0.36
Compound (SMILES): COc1ccc(-c2nc(NCc3ccc(C(=O)NO)cc3)cc3c2[nH]c2ccccc23)cc1OC
InChIKey: XQIJDFSGGXRQEX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 468.51, ALogP 5.13, HBA 6, HBD 4, PSA 108.5, QED 0.19
Compound (SMILES): CCCCCc1n[nH]c2c1C(c1cc(OC)c(O)c([N+](=O)[O-])c1)C(C#N)=C(N)O2
InChIKey: AHGKPDBJRJFMPL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant human AKR1C1 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 399.41, ALogP 2.98, HBA 8, HBD 3, PSA 160.32, QED 0.36
Compound (SMILES): C=CC(=O)N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)NC(C)(C)C)cc3)n2)C1
InChIKey: AYRMUHGKVWLINC-KRWDZBQOSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length human BTK (8 to 80 residues) using FITC-AHA-EEPLYWSFPAKKK-NH2 as substrate after 90 mins by off-chip mobility shift assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 450.54, ALogP 2.33, HBA 6, HBD 4, PSA 129.45, QED 0.48
Compound (SMILES): O=C(O)Cc1cccc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(S(=O)(=O)Nc4cccc(CC(=O)O)c4)cc3)cc2)c1
InChIKey: OUVSXYDDHOOTGC-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 638.68, ALogP 4.19, HBA 7, HBD 6, PSA 208.07, QED 0.13
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)cc2OCc2ccc(F)cc2)c1
InChIKey: YMWREFXLGWZZOR-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 437.4, ALogP 4.4, HBA 6, HBD 1, PSA 86.47, QED 0.44
Compound (SMILES): Cc1cn(-c2ccc3n(c2=O)CCN(CC2=CC(C)(C)Oc4ccc(Cl)cc42)C3=O)cn1
InChIKey: GZTWUFUPZYFPHL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase (unknown origin) expressed in CHO cells co-expressing human wild type APP assessed as reduction in amyloid beta 42 levels after 24 hrs by ELISA
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 450.93, ALogP 3.71, HBA 6, HBD 0, PSA 69.36, QED 0.61
Compound (SMILES): CCCONC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1
InChIKey: DAWIAQHIVXDGJS-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocyte calpain 1 using Suc-Leu-Tyr-AMC as substrate by fluorescence assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 497.56, ALogP 3.3, HBA 7, HBD 2, PSA 115.21, QED 0.19
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cnc(Cc3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: UKCUCPXBHFHGSE-OAQYLSRUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of USP7 (unknown origin) by biochemical assay
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 445.56, ALogP 3.38, HBA 5, HBD 1, PSA 75.43, QED 0.61
Compound (SMILES): CC1(C)CCS(=O)(=O)c2ccc(CN3CCC4(CC3)CN(c3ccc(C(=O)O)cc3)C(=O)O4)cc21
InChIKey: WTDHYTDCEHHSPS-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5 expressed in CHOK1 cell membranes
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 498.6, ALogP 3.83, HBA 6, HBD 1, PSA 104.22, QED 0.68
Compound (SMILES): Nc1nc2oc3ccc(C4CCC(C(F)(F)F)CC4)cc3c(=O)c2cc1C(=O)O
InChIKey: IWRDAGPFBDIOHT-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 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 406.36, ALogP 4.46, HBA 5, HBD 2, PSA 106.42, QED 0.61
Compound (SMILES): C[Si](C)(C)c1c(-c2ccccc2)noc1-c1ccc(S(C)(=O)=O)cc1
InChIKey: QCMWOLKKCYODSC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.53
Compound (SMILES): COC(=O)Nc1oc2cnccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: AJEKJKXYWFLRLD-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 335.72, ALogP 4.54, HBA 5, HBD 2, PSA 76.39, QED 0.73
Compound (SMILES): COc1ccccc1-c1nc2c(n1C(C)C)[C@H](c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
InChIKey: LORLESVGPXXLDO-SANMLTNESA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of Cy5-labeled p53 derived TFSDLWKLL peptide binding to C-terminal biotin-labelled human MDM2 (2 to 188 residues) by TR-FRET assay
Measurement: IC50 = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 520.46, ALogP 7.81, HBA 4, HBD 0, PSA 47.36, QED 0.27
Compound (SMILES): FC1(F)CCC(Nc2nc(NC3CCC(F)(F)CC3)nc(-n3ccc(C(F)(F)F)n3)n2)CC1
InChIKey: SLPLEYMIEBFOSW-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 481.42, ALogP 5.06, HBA 7, HBD 2, PSA 80.55, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1CC=CC[C@@H](N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: ABHGQJQISKJOJR-WEHOJLIUSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of 125I-[Tyr3]-NT from human NTS1 receptor expressed in CHO-K1 cell membranes after 60 mins by gamma-counting method
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 685.82, ALogP -0.2, HBA 9, HBD 8, PSA 246.28, QED 0.11
Compound (SMILES): Cc1cc(-c2c[se]cc2-c2ccc(OCCN3CCCCC3)c(C)c2)ccc1O
InChIKey: SDEGACRGVVNXNY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Agonist activity at ERalpha (unknown origin) expressed in HEK293T cells assessed as transcriptional activity after 24 hrs by dual luciferase reporter gene assay
Measurement: EC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 454.47
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2nc(NCC(F)(F)F)c(-c3cccc(C(=O)NC(C)(C)c4noc(C(F)(F)F)n4)c3)cc12
InChIKey: NYSVADBLNJINSK-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 = 99 nM (pChEMBL 7)
Descriptors: MW 664.54, ALogP 6.7, HBA 8, HBD 3, PSA 135.18, QED 0.16
Compound (SMILES): O=C(Nc1cncc(-c2cc(-c3cccnc3)cs2)c1)C1CCNC1
InChIKey: OZJYGIBAAIHMDF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of full length recombinant human GST-tagged DYRK1B expressed in baculovirus expression system using KKISGRLSPIMTEQ-NH2 as substrate after 15 mins in presence of 15 uM [gamma32P]ATP by phosphor imaging analysis
Measurement: IC50 = 131.7 nM (pChEMBL 6.880000114440918)
Descriptors: MW 350.45, ALogP 3.42, HBA 5, HBD 2, PSA 66.91, QED 0.76
Compound (SMILES): CC(C)CC(NC(=O)Cc1ccc2oc(-c3ccc(NC(=O)Nc4ccc(-c5nc6cc(CC(=O)NC(CC(C)C)B(O)O)ccc6o5)cc4F)c(F)c3)nc2c1)B(O)O
InChIKey: YZXBRYCGIUBBGN-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 assay
Measurement: IC50 = 4870 nM (pChEMBL 5.309999942779541)
Descriptors: MW 824.46
Compound (SMILES): CC(C)=CCc1c(O)ccc(C(=O)[C@@H]2[C@@H](c3ccc(O)cc3O)CC(C)=C[C@H]2c2c(O)cc(O)c3c(=O)c(CC=C(C)C)c(-c4ccc(O)cc4O)oc23)c1O
InChIKey: DKBPTKFKCCNXNH-JMBMPLIVSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PtpB using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition measured every minute for 10 mins by UV-VIS spectrophotometric analysis
Measurement: IC50 = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 760.84, ALogP 8.84, HBA 11, HBD 8, PSA 209.12, QED 0.05
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)c(OCCCCn2ccnc2)c1
InChIKey: OASPSVBYJZPWRO-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of heme oxygenase 1 in Sprague-Dawley rat spleen microsomal fraction assessed as decrease in bilirubin formation using biliverdin reductase as substrate after 60 mins by spectrophotometric method
Measurement: IC50 = 61560 nM (pChEMBL 4.210000038146973)
Descriptors: MW 549.64, ALogP 5.91, HBA 9, HBD 2, PSA 116.08, QED 0.18
Compound (SMILES): COC(=O)/C(C#N)=C1\SCC(=O)N1c1ccnc(Cl)c1
InChIKey: OBRVLLGBDDHPOZ-FLIBITNWSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate by DCIP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.73, ALogP 1.72, HBA 6, HBD 0, PSA 83.29, QED 0.36
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@]1(O)C(=O)Nc2ccccc21)C(=O)NCc1ccccc1
InChIKey: LSNJZAZKQQKEFV-OGWZEYOOSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S constitutive proteasome beta-5 using Suc-LLVY-AMC as substrate incubated for 15 mins measured for 45 mins by fluorescence assay
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 530.58, ALogP 2.33, HBA 6, HBD 5, PSA 145.86, QED 0.27
Compound (SMILES): C[C@@H](Nc1nc(NCC(C)(C)C(N)=O)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: XTYWTUUCWNFNQP-SNVBAGLBSA-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 423.44, ALogP 3.09, HBA 7, HBD 3, PSA 118.71, QED 0.6
Compound (SMILES): CC(C)(C)CC(=O)N1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(-c4ccccc4)cn23)CC1
InChIKey: DNUHHLRYVKCMFF-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 511.63, ALogP 5.66, HBA 6, HBD 0, PSA 83.99, QED 0.25
Compound (SMILES): Cc1ccc(CN2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)cc1
InChIKey: XEWXMJDHTMTAHO-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by dinitrosalicylic acid color reagent based assay
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 399.34, ALogP 3.81, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): CC(C)(C)NC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12
InChIKey: RQWWCSZFLUDESJ-RMKNXTFCSA-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 = 45180 nM (pChEMBL 4.340000152587891)
Descriptors: MW 367.4, ALogP 4.14, HBA 5, HBD 4, PSA 102.93, QED 0.41
Compound (SMILES): N#Cc1cccc(C(=O)n2cc(C#N)c3cccnc32)c1
InChIKey: UHPFKEFDVIQXGY-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 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 272.27, ALogP 2.47, HBA 5, HBD 0, PSA 82.47, QED 0.68
Compound (SMILES): Cc1ccc(CN(c2ccc(C(=O)O)cc2)S(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: XSPJMOWUFDMTRC-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of mPGES-1 isolated from microsomes of interleukin-1 beta-stimulated human A549 cells using PGH2 as substrate preincubated for 15 mins followed by substrate addition measured after 1 min by RP-HPLC analysis
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 457.55, ALogP 5.76, HBA 3, HBD 1, PSA 74.68, QED 0.38
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCn3cc(CCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)cc2)oc2ccccc12
InChIKey: DRMQFLGLGDRMMU-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 in human 2008/MRP1 cells assessed as potentiation of doxorubicin-induced cytotoxicity by measuring reduction in cell survival after 5 days by MTS assay
Measurement: EC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 655.71, ALogP 6.93, HBA 10, HBD 0, PSA 118.82, QED 0.11
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOC[C@H]2C)n1
InChIKey: PUBXMMWSRUCMJH-VXGBXAGGSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in baculovirus expression system measured after 60 mins by LanthaScreen TR-FRET assay relative to control
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 421.45, ALogP 1.9, HBA 9, HBD 1, PSA 102.52, QED 0.79
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCOCCOCCn3cc(COCCOc4ccc5c(=O)cc(-c6ccccc6)oc5c4)nn3)ccc12
InChIKey: YZTDGFBYXAVFSO-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 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 715.76, ALogP 6.53, HBA 12, HBD 0, PSA 137.28, QED 0.09
Compound (SMILES): C[C@](O)(CO)CNc1cc(Nc2cccc(-c3ccc(C(F)(F)F)cc3F)c2)nn2c(C(N)=O)cnc12
InChIKey: FFPOZDPMXNQPOH-HSZRJFAPSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 518.47, ALogP 3.55, HBA 8, HBD 5, PSA 137.8, QED 0.23
Compound (SMILES): COc1cccc2c(Nc3cc(C)[nH]n3)nc(Cc3ccccc3)nc12
InChIKey: BSHZWUFSCCYMIV-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 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 345.41, ALogP 4, HBA 5, HBD 2, PSA 75.72, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: QTABKBZRAZXDQK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full-length Myc/His-tagged Parp-1 expressed in baculovirus infected Sf21 insect cells assessed as reduction in auto-PARsylation using activated DNA as substrate incubated for 150 mins in presence of NAD and bio-NAD as co-substrate by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 278.36, ALogP 3.89, HBA 2, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): COc1ccc(-c2nc(C(F)(F)F)ncc2C(=O)Nc2c(C(C)C)cccc2C(C)C)cc1OC
InChIKey: ITISAQVRMMDJOD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PDE4B1 expressed in baculovirus infected Sf9 cells using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 487.52, ALogP 6.68, HBA 5, HBD 1, PSA 73.34, QED 0.4
Compound (SMILES): COc1ccc([Te]Cc2cnc(-c3ccc(S(N)(=O)=O)cc3)[se]2)cc1
InChIKey: XZYKSCRUSASMEE-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 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 534.95
Compound (SMILES): CC1(C)CC(Oc2ccc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1
InChIKey: STWTUEAWRAIWJG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG expressed in CHO cell membranes after 90 mins by micro-beta counting
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 393.49, ALogP 3.93, HBA 6, HBD 3, PSA 95.95, QED 0.62
Compound (SMILES): COc1cc2c(N3CCCCC3)nc(N(C)C)nc2cc1OC1CCCC1
InChIKey: KMQMRXRYXCUHLZ-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.5, ALogP 4.02, HBA 6, HBD 0, PSA 50.72, QED 0.79
Compound (SMILES): CNC(=O)c1cccc2cc(Oc3ccnc(NC(=O)c4ccc(OCC5(N)CC5)cc4)c3)ccc12
InChIKey: XPEUYRKTSFCLBQ-UHFFFAOYSA-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 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 482.54, ALogP 4.51, HBA 6, HBD 3, PSA 115.57, QED 0.34
Compound (SMILES): CC(C)Cc1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: XAZKFIZTFFYRIR-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 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 250.35, ALogP 0.4, HBA 6, HBD 1, PSA 71.17, QED 0.84
Compound (SMILES): COc1ccc(F)c(-c2nc(N[C@H](C)C3CC3)nc(N[C@H](C)C3CC3)n2)c1
InChIKey: WWRAJFZRAVDBHX-VXGBXAGGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132C 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 371.46, ALogP 4.11, HBA 6, HBD 2, PSA 71.96, QED 0.73
Compound (SMILES): CN([C@H](CC(=O)O)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: ZQDHFXPGPXSPHG-OAQYLSRUSA-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 684.64, ALogP 5.53, HBA 6, HBD 3, PSA 152.52, QED 0.14
Compound (SMILES): Cc1cc(O)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(CCCNC(=O)N2CCN(C)CC2)cc1
InChIKey: RSYHOJZBJOMTRE-DFLSAPQXSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in Na-dependent [14C]-methyl-alpha-D-glucopyranoside uptake after 1 hr by microbeta counting method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 543.66, ALogP 0.7, HBA 8, HBD 6, PSA 145.96, QED 0.27
Compound (SMILES): C[C@@H](Nc1nc(Nc2ccnc(-c3ccc(Cl)cc3)c2)nc(-c2cccc(C(F)(F)F)n2)n1)C(F)(F)F
InChIKey: IETQZYOXYCRTPQ-GFCCVEGCSA-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 7.300000190734863)
Descriptors: MW 539.87, ALogP 6.77, HBA 7, HBD 2, PSA 88.51, QED 0.26
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN3Cc4ccc(F)cc4C3)cn2)c1
InChIKey: ZGPYPJSEAHWBHB-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 352.37, ALogP 2.8, HBA 5, HBD 1, PSA 71.25, QED 0.76
Compound (SMILES): O=c1cc(-c2ccc(OCCOCCn3cc(CN(Cc4ccccc4)Cc4cn(CCOCCOc5ccc(-c6cc(=O)c7ccccc7o6)cc5)nn4)nn3)cc2)oc2ccccc12
InChIKey: ZXMKYCZBSYKRII-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 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 885.98, ALogP 7.81, HBA 15, HBD 0, PSA 162, QED 0.06
Compound (SMILES): CC(O)(CN1CCCN(C2CCCC2)S1(=O)=O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: NJOVOEUMAXWVJS-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 = 5516 nM (pChEMBL 5.260000228881836)
Descriptors: MW 477.58, ALogP 4.02, HBA 4, HBD 1, PSA 65.78, QED 0.6
Compound (SMILES): Cc1nocc1-c1ccc2nc(N3CCN(CCN(C)C)CC3)nc(NCc3cccc(Cl)c3)c2c1
InChIKey: WBPYODCTEXDXIE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length BRD4 long isoform bromodomain 1/2 (N44 to E460 residues) expressed in Escherichia coli BL21 measured after 1 hr by Bromoscan method
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 506.05, ALogP 4.54, HBA 8, HBD 1, PSA 73.56, QED 0.37
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN3CCCC3=O)cn2)c1
InChIKey: YPVNFSOVJOZZTM-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 300.32, ALogP 1.27, HBA 5, HBD 1, PSA 88.32, QED 0.9
Compound (SMILES): COc1ccc2nc(-c3ccc(Cl)cc3)c(CN3CCOCC3)n2c1
InChIKey: WQFVEZIMNTXAGE-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 357.84, ALogP 3.5, HBA 5, HBD 0, PSA 39, QED 0.72
Compound (SMILES): O=C(Nc1ccnc(Cl)c1)Nc1ccnc(C(F)(F)F)c1
InChIKey: HQYQXQQPQJWOAU-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of recombinant His6-tagged BRG1 ATPase-SnAC (658 to 1361 residues) (unknown origin) expressed in insect sf9 cells preincubated for 5 mins followed by pCMV-dR8.91 plasmid and ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 316.67, ALogP 3.79, HBA 3, HBD 2, PSA 66.91, QED 0.83
Compound (SMILES): CC(CN1CCCCC1)Nc1nc(N[C@H](C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: PQCFYGRRHLHCMI-YSSOQSIOSA-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 449.53, ALogP 4.45, HBA 7, HBD 2, PSA 78.86, QED 0.62
Compound (SMILES): Oc1ccc(C2=NN(c3cccc(Cl)c3)C(c3ccc(Cl)cc3)C2)cc1
InChIKey: DLPVFIWOZWUCAE-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant GST-fused PKCzeta (unknown origin) expressed in HEK293 cells using myelin basic protein as substrate measured after 40 mins in presence of [gamma32P]ATP by phosphorimaging analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 383.28, ALogP 6.05, HBA 3, HBD 1, PSA 35.83, QED 0.6
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=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(\C)C(=O)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: YBFDEFNBUVYEOU-DWRRVDROSA-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 898.14, ALogP 5.73, HBA 13, HBD 3, PSA 203.27, QED 0.17
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCC(n2nnc3ccccc32)CC1
InChIKey: WYWPAOPLXXBUPG-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 2.19, HBA 7, HBD 0, PSA 86.55, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)c2cccc(C(=O)O)c2)c2ccccc12
InChIKey: AJGOHPFZNYNTEZ-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 > 6140 nM (pChEMBL 5.211999893188477)
Descriptors: MW 385.44, ALogP 3.59, HBA 4, HBD 2, PSA 92.7, QED 0.68
Compound (SMILES): O=C(O)c1ccnc(-c2cn(CCN3CCCc4cc(Cl)ccc43)cn2)c1
InChIKey: HNQJHFKEFOZLKD-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 382.85, ALogP 3.75, HBA 5, HBD 1, PSA 71.25, QED 0.73
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC12CC2
InChIKey: JZLDVKHEWADZAR-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 using GEEPLYWSFPAKKK as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 428.47, ALogP 2.16, HBA 7, HBD 1, PSA 125.33, QED 0.49
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCCCCCC(=O)NCCSSCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N\O
InChIKey: WZSUYCUMWMYLBJ-YPXMTRNESA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using RHKK(Ac)AMC as substrate after 1 to 2 hrs by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 895.85, ALogP 5.15, HBA 15, HBD 5, PSA 214.03, QED 0.02
Compound (SMILES): C[C@@H]1C[C@@H](c2ccc(C(F)(F)F)c3ncccc23)CN(C(=O)CCn2cccn2)C1
InChIKey: KEVRYSLPYCNVMJ-HZPDHXFCSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in HEK cells assessed as decrease in R848-induced NF-kappaB activation incubated for 30 mins followed by R848 addition measured after 5 hrs by steady-Glo reagent based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 416.45, ALogP 4.49, HBA 4, HBD 0, PSA 51.02, QED 0.63
Compound (SMILES): COc1cc2c(N3CCNCC3)nc(N(C)C)nc2cc1OCc1ccccc1
InChIKey: WWSUUCMGJORTRW-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK-Blue cells assessed as reduction in CpGB-induced NF-kappaB levels after 24 hrs by spectrophotometric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 393.49, ALogP 2.69, HBA 7, HBD 1, PSA 62.75, QED 0.69
Compound (SMILES): Nc1oc2cnc(F)cc2c1Nc1cccc(Cl)c1
InChIKey: SCCDLKUDWOTTKU-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 277.69, ALogP 3.95, HBA 4, HBD 2, PSA 64.08, QED 0.7
Compound (SMILES): COc1cc2c3c(c1OC)-c1ccccc1[C@@H](O)[C@]3(C)NCC2
InChIKey: SYHYSAALTQBNHY-RTBURBONSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 311.38, ALogP 2.78, HBA 4, HBD 2, PSA 50.72, QED 0.9
Compound (SMILES): C[C@@H](Oc1cncc(-c2ccc(N)nc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: NALPYUKWDSAGLV-SNVBAGLBSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of SHIP2 (unknown origin) assessed as decrease in PIP2 production using PtdIns(3,4,5)P3 as substrate preincubated for 20 mins followed by substrate addition measured for 50 mins by malachite green staining based assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 378.23, ALogP 5.31, HBA 4, HBD 1, PSA 61.03, QED 0.63
Compound (SMILES): CCCCNC(=O)Nc1ncnc2c1cnn2CCN1CCCCCC1
InChIKey: HIOSWAKUGIPUHL-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 359.48, ALogP 2.62, HBA 6, HBD 2, PSA 87.97, QED 0.74
Compound (SMILES): CNC(=O)C[C@@H](C)c1ccn2ncnc(N[C@H]3CC[C@H](N4CCN(C(=O)OC)CC4)CC3)c12
InChIKey: JFKJGBXGNSAENV-KZNAEPCWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 457.58, ALogP 2.08, HBA 8, HBD 2, PSA 104.1, QED 0.68
Compound (SMILES): Clc1cccc(Cl)c1/C=N/Nc1nc2ccccc2n2cnnc12
InChIKey: NLQNYIPBJCKSKE-UFWORHAWSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2 using supercoiled pHOT1 DNA as substrate after 30 mins by agarose gel electrophoresis
Measurement: IC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 357.2, ALogP 4.03, HBA 6, HBD 1, PSA 67.47, QED 0.44
Compound (SMILES): CN(C/C=C/c1ccc(C(C)(C)C)cc1)Cc1ccc2c(c1)OCCO2.Cl
InChIKey: BDLIKEZQRMSRRI-IPZCTEOASA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 351.49, ALogP 4.9, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c1CN(C(=O)c1cccs1)CC2
InChIKey: SBHWZMSEJDYFNS-LBPRGKRZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of 3H-dofetilide from human ERG
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 375.5, ALogP 2.28, HBA 7, HBD 3, PSA 104.37, QED 0.69
Compound (SMILES): O=C(O)c1ccc2ccc(C(=O)c3ccccc3)c-2cc1
InChIKey: BIVIZHDMMVXLLG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated with compound followed by NADPH addition by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 276.29, ALogP 3.72, HBA 2, HBD 1, PSA 54.37, QED 0.74
Compound (SMILES): CNc1nc(N[C@@H]2[C@@H]3CC[C@H]2CN(c2nnc(C)o2)C3)nc2c1C(C)(C)CN2c1ccc(F)cc1
InChIKey: BNHFLYBZGFEONI-CWPLJXCYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase (unknown origin) assessed as reduction in amyloid beta (1 to 42) production after 60 mins by cell based AlphaLisa assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 478.58, ALogP 4.11, HBA 9, HBD 2, PSA 95.24, QED 0.56
Compound (SMILES): Cc1ccc(-c2cn3cc(-c4ccccc4)ccc3n2)cc1
InChIKey: HSYFPOSCSBIUFQ-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 284.36, ALogP 4.98, HBA 2, HBD 0, PSA 17.3, QED 0.51
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCO[C@@H](COc2ccccc2)C1
InChIKey: GLHGSWVMOXVGMP-OAHLLOKOSA-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 377.42, ALogP 1.88, HBA 6, HBD 0, PSA 74.3, QED 0.79
Compound (SMILES): O=S(=O)(c1ccc2c(c1)OCO2)N1CCN(Cc2ccccc2F)CC1
InChIKey: JBEPALXXKRQKDT-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 378.43, ALogP 2.06, HBA 5, HBD 0, PSA 59.08, QED 0.82
Compound (SMILES): COc1c(C)cc(-c2ccc(C(=O)c3cc(F)c(F)c(O)c3F)s2)cc1C
InChIKey: AAHPWVAVFHNPOS-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 392.4, ALogP 5.39, HBA 4, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): CC(=O)N1CCN([C@H]2CC[C@H](Nc3ncnn4ccc(C5CCOCC5)c34)CC2)CC1
InChIKey: SWPXADMCNLNAGW-MXVIHJGJSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant full length His-tagged human IRAK4 expressed in baculovirus expression system using 5-FAM-IPTSPITTTYFFFKKK-COOH as substrate after 240 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 426.57, ALogP 2.51, HBA 7, HBD 1, PSA 75, QED 0.81
Compound (SMILES): O=C(Nc1cncc(-c2cc(-c3cccnc3)cs2)c1)c1ccccc1F
InChIKey: UUNICKDFLMUISN-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 = 106.7 nM (pChEMBL 6.96999979019165)
Descriptors: MW 375.43, ALogP 5.26, HBA 4, HBD 1, PSA 54.88, QED 0.53