lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIKey: BLVBWTHRBWQKGF-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.5, ALogP 3.58, HBA 7, HBD 1, PSA 130.29, QED 0.38
Compound (SMILES): CCCOc1cc(Nc2cc(NC(C)=O)cc3[nH]c(C(=O)O)cc23)ccc1F
InChIKey: XPIFTMUAMKAEPX-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 385.4, ALogP 4.5, HBA 4, HBD 4, PSA 103.45, QED 0.48
Compound (SMILES): O=S(=O)(/C=C/c1ncccc1F)c1ccccc1Cl
InChIKey: LFPWIMWBXKJPJS-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 297.74, ALogP 3.32, HBA 3, HBD 0, PSA 47.03, QED 0.87
Compound (SMILES): C[C@@H](C(N)=O)N(C)C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12
InChIKey: HSACEHMBPJSASV-TZYHBYERSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human N-terminal His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL using GPKRIA peptide and SAM as substrate pre-incubated for 10 mins in presence of SAM followed by substrate addition by SAHH coupled fluorescence assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 495.62, ALogP 1.32, HBA 5, HBD 3, PSA 138.83, QED 0.4
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2c(c1)/C(=C\c1cnc3ccccn13)C(=O)N2
InChIKey: CKGJMFMGSUBQLH-HMMYKYKNSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 415.5, ALogP 3.64, HBA 5, HBD 2, PSA 78.74, QED 0.62
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: YKOSBWOAHYQFEW-WCOQKHTOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential incubated for 5 mins by voltage-clamp assay
Measurement: IC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1693.94
Compound (SMILES): Cc1cc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)c(C)s1
InChIKey: XVFJAHVCXWRANV-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 646.79, ALogP 6.1, HBA 8, HBD 2, PSA 128.17, QED 0.2
Compound (SMILES): Cc1cc(-c2cc(N)ncn2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1
InChIKey: ZQVDZNIAPQVRQQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using fluorescein-labeled polyGAT peptide substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 381.51, ALogP 3.72, HBA 6, HBD 2, PSA 93.79, QED 0.72
Compound (SMILES): COc1ccccc1/C=C/C=C/C(=O)c1cccnc1
InChIKey: HJXRBRYSAKMACM-YZDOREHGSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Pep1 as substrate incubated for 30 mins under shaking condition in presence of CaCl2 by fluorescence assay
Measurement: IC50 = 19060 nM (pChEMBL 4.71999979019165)
Descriptors: MW 265.31, ALogP 3.54, HBA 3, HBD 0, PSA 39.19, QED 0.47
Compound (SMILES): Cc1cc2nc(NC(=O)C(c3ccccc3)S(=O)(=O)O)sc2cc1C
InChIKey: FPIHNPXDRSEKPJ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged LMW-PTP isoform A (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 376.46, ALogP 3.48, HBA 5, HBD 2, PSA 96.36, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CN2CCNCC2)c1=O
InChIKey: KPGDIECQHNNIDJ-HFZDXXHNSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 500.65, ALogP 3.13, HBA 7, HBD 3, PSA 91.29, QED 0.42
Compound (SMILES): Nc1nc(-c2ccccn2)nn1C(=O)C1CCOCC1
InChIKey: LSZCMWDVRZZTSF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 273.3, ALogP 0.99, HBA 7, HBD 1, PSA 95.92, QED 0.88
Compound (SMILES): CCNC(=O)c1cc(OCc2ccccc2)c(NC(C)=O)cc1F
InChIKey: MKQDLXZWJCCFKK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD2/BD1 Y97A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 330.36, ALogP 3.11, HBA 3, HBD 2, PSA 67.43, QED 0.86
Compound (SMILES): Cc1ncn(C)c1-c1cn(-c2cccc(C(=O)Nc3cccc(Cl)c3)c2)nn1
InChIKey: MNDLSLNBIDCDHA-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 receptor expressed in HEK293 cells assessed as increase in IP1 to accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 392.85, ALogP 3.88, HBA 6, HBD 1, PSA 77.63, QED 0.57
Compound (SMILES): COc1ccc([C@@H]2CC(c3sc(-c4ccccc4)nc3C)=NN2c2ccc(S(C)(=O)=O)cc2)cc1OC
InChIKey: JBMGVHAZCBSQAT-DEOSSOPVSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of Ovine COX-1 assessed as decrease in prostaglandin production using arachidonic acid as substrate pretreated for 15 mins followed by substrate addition and measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 533.68, ALogP 5.89, HBA 8, HBD 0, PSA 81.09, QED 0.29
Compound (SMILES): Cc1nc(NC(=O)NCCOCC2CC2)sc1C#Cc1ccnc2ccccc12
InChIKey: ZCTFYANDQMYEIS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 15 mins in presence of [33P]-ATP by liquid scintillation counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 406.51, ALogP 3.95, HBA 5, HBD 2, PSA 76.14, QED 0.48
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: QTANYACIHNQWJA-HESOAQJPSA-N
Target: Apelin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JHG3
Assay: Displacement of [125I]-pyr-1-apelin-13 from EGFP-tagged wild-type rat apelin receptor expressed in CHO cell membranes by gamma counting method
Measurement: IC50 = 0.2188 nM (pChEMBL 9.65999984741211)
Descriptors: MW 2102.32
Compound (SMILES): Oc1ccc2[nH]ncc2c1C(c1ccc(-c2nccs2)cc1)N1CCCCC1
InChIKey: ZJCVCFAZWNTVNE-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 390.51, ALogP 4.97, HBA 5, HBD 2, PSA 65.04, QED 0.52
Compound (SMILES): C[C@H](CO)n1cnnc1-c1cccc(NC(=O)Nc2nccc3ccccc23)n1
InChIKey: ANCZNPGQXFLAIW-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 389.42, ALogP 3.09, HBA 7, HBD 3, PSA 117.85, QED 0.48
Compound (SMILES): O/N=C/C1=C(/C=C/c2ccccc2)CCC1
InChIKey: SYSREYZVEZEVNA-LVICEBGESA-N
Target: Fibroblast growth factor 23 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV9
Assay: Inhibition of FGF23 (unknown origin)-mediated activation of FGFR/alpha-Klotho transfected in HEK293T cells cotransfected with ERK luciferase reporter measured after 5 hrs by dual-luciferase reporter assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 213.28, ALogP 3.64, HBA 2, HBD 1, PSA 32.59, QED 0.46
Compound (SMILES): CC(C)[C@H]1C[C@@H]1c1cc(-c2c[nH]c(=O)[nH]c2=O)nnc1Cl
InChIKey: URINIGQVMCZUKI-SFYZADRCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal 6His-tagged CD73 (1 to 547 residues) expressed in HEK293F cells using 2 uM AMP as substrate by rapidfire mass spectrometry assay
Measurement: IC50 < 62 nM (pChEMBL 7.208000183105469)
Descriptors: MW 306.75, ALogP 1.93, HBA 4, HBD 2, PSA 91.5, QED 0.91
Compound (SMILES): COc1ccc(-n2nnc3cnc(N[C@H]4CC[C@H](CO)CC4)nc32)cc1
InChIKey: ZHURSLXNNAPMNU-JOCQHMNTSA-N
Target: Mitogen-activated protein kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16659
Assay: Binding affinity to recombinant wild-type ERK3 (9 to 327 residues) (unknown origin) expressed in Escherichia coli by microscale thermophoresis assay
Measurement: Kd = 5600 nM (pChEMBL 5.25)
Descriptors: MW 354.41, ALogP 2.18, HBA 8, HBD 2, PSA 97.98, QED 0.72
Compound (SMILES): Cc1cc2nc(CO[C@H]3CN(Cc4cccnc4)C[C@H]3F)[nH]c2cc1C
InChIKey: ACZJPTFHOSIMOY-APWZRJJASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 354.43, ALogP 3.31, HBA 4, HBD 1, PSA 54.04, QED 0.76
Compound (SMILES): O=C(c1sc(NC(=O)C2(c3ccc4c(c3)OCO4)CC2)nc1-c1ccccc1)N1CCOCC1
InChIKey: IWRIKQXSCAQALT-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Correction activity at CFTR F508del mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP preincubated for 24 hrs followed by forskolin and genistein addition for 30 mins by fluorescence based assay
Measurement: EC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 477.54, ALogP 3.68, HBA 7, HBD 1, PSA 89.99, QED 0.6
Compound (SMILES): Cc1cc(N2C(=O)c3cccc(F)c3C2=O)c(F)cc1NC(=O)c1occc1C
InChIKey: YHPLJCWMWLVNAD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 in presence of EC20 concentration of glutamate by calcium mobilization assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 396.35, ALogP 4.23, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): Cc1ncnn1-c1ccc2c(c1)N(c1ccc(Cl)cc1)C[C@@H](C)c1nnc(C)n1-2
InChIKey: AGSBAZBHAMBXGX-CYBMUJFWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/FLAG-tagged BRD4 BD1 (unknown origin) using histone H4-TetraAcetylated-biotin peptide as substrate incubated for 20 mins by AlphaLISA assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 405.89, ALogP 4.37, HBA 7, HBD 0, PSA 64.66, QED 0.5
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1)c1ccccc1
InChIKey: NJTBKCWDDYQTJT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 418.91, ALogP 5.95, HBA 4, HBD 1, PSA 59.06, QED 0.41
Compound (SMILES): O=C(NCC1CC1)c1cc(N2CCOCC2)nc(N2CCN(Cc3ccccc3)C(c3ccccc3)C2)n1
InChIKey: XNYQHUJXVGFJMU-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 512.66, ALogP 3.52, HBA 7, HBD 1, PSA 73.83, QED 0.5
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: FKDUFLUIQMIROT-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: In Vitro Test of Inhibition of Human FP Receptor Activity (B-1A): For the characterization of test substances in respect of FP antagonism, PGF2α-induced calcium flux in FP-expressing CHEM1 cells (Millipore, HTS093C) was used.3000 cells in 25 μl of full medium [DMEM F12, 10% FCS, 1.35 mM sodium pyruvate, 20 mM HEPES, 4 mM GlutaMAX, 2% sodium bicarbonate, 1% Pen/Strep, 1% 100× non-essential amino acids] are sown per well of a 384 multititer plate (from Greiner, TC plate, black with clear base) and incubated at 37° C./5% CO2 for 24 hours. Prior to the measurement, the medium is replaced by 30 μl of Fluo-8 AM loading buffer [calcium-free Tyrode (130 mM NaCl, 5 mM KCl, 20 mM HEPES, 1 mM MgCl2, 4.8 mM NaHCO3, pH 7.4), 2 mM CaCl2, 1× SmartBlock (from CANDOR Bioscience GmbH), 4.5 mM Probenecid, 5 μM Fluo-8 AM, 0.016% Pluronic, 0.04% Brilliant black] and incubated at 37° C./5% CO2 for 30 minutes. The test substance is prepared in DMSO in various concentrations as a dose-response curve (starting concentration 10 mM, dilution factor 3.16) and prediluted 1:50 with calcium-free Tyrode/2 mM CaCl2. 10 μl of the prediluted substance solution are added to the Fluo-8-laden cells and incubated at 37° C./5% CO2 for 10 minutes. The FP receptor is activated by adding 20 μl of 3 nM (final concentration) PGF2α in calcium-free Tyrode/2 mM CaCl2/0.04% Brilliant black, and the calcium flux is determined by measuring the fluorescence at ex. 470 nm/em. 525 nm in a fluorescence measuring instrument (FLIPR Tetra, Molecular Devices) for 120 seconds.
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 461.32, ALogP 5.92, HBA 3, HBD 2, PSA 79.29, QED 0.4
Compound (SMILES): Cc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3c2)cc(C)n1
InChIKey: CGWOTXWEYMDATG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.44, ALogP 4.65, HBA 6, HBD 1, PSA 86.47, QED 0.5
Compound (SMILES): CC(C#Cc1cccc(C(=O)NCCC(c2ccccc2)c2ccccc2)c1)N(O)C(N)=O
InChIKey: AKKSTOSTEPKAHX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 441.53, ALogP 4.15, HBA 3, HBD 3, PSA 95.66, QED 0.29
Compound (SMILES): CN1CCN(C(=S)SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1
InChIKey: SMLRBEBCNCWDHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte CA1 using 4-nitrophenyl acetate as substrate by spectrophotometry
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 388.54, ALogP 0.54, HBA 6, HBD 2, PSA 95.74, QED 0.73
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RHMALYOXPBRJBG-QGENXWBJSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 1381.61
Compound (SMILES): COc1cc(Oc2ccc3nc(COc4cccc(C(=O)O)c4)n(C)c3n2)cc(C)n1
InChIKey: YXSAVKVZVZAQQT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human Gal4 fused PPARalpha LBD (unknown origin) expressed in COS-7 cells incubated for 24 hrs by firefly luciferase assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 420.43, ALogP 3.75, HBA 8, HBD 1, PSA 108.59, QED 0.48
Compound (SMILES): CCc1cc2c(=O)c3c4ccc(C#N)cc4[nH]c3n(C(C)C)c2cc1N1CCN(C)CC1
InChIKey: ISURMEFGNSMOGB-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 427.55, ALogP 4.4, HBA 5, HBD 1, PSA 68.06, QED 0.53
Compound (SMILES): O=[N+]([O-])/C(Cl)=C/c1cccc([N+](=O)[O-])c1
InChIKey: JIDCHUYSPMETFP-VMPITWQZSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human wild type FBPase expressed in Escherichia coli BL12 (DE3) by malachite green method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 228.59, ALogP 2.41, HBA 4, HBD 0, PSA 86.28, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)N[C@H]2COc3ccccc3C2)cc1Cl
InChIKey: OJDCEMLPRAHHEV-CYBMUJFWSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of human wild-type full-length MALT1 (329 to 824 residues) protease activity using Ac-Leu-Arg-Ser-Arg Rh110-dPro as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 332.79, ALogP 3.47, HBA 3, HBD 2, PSA 59.59, QED 0.9
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCOCCOCCN)cc3)n3nc(-c4ccco4)nc23)n1.O=C(O)C(F)(F)F
InChIKey: XZBBKRAEKWOAKD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from recombinant human A2AAR expressed in HEK293 cell membranes
Measurement: Ki = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 563.58, ALogP 1.99, HBA 13, HBD 3, PSA 185.95, QED 0.14
Compound (SMILES): Clc1ccc(CCNc2cc(N3CCNCC3)nc3ccnn23)c(Cl)c1
InChIKey: VVFSRGHVYGLXPK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells using AP-AFC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 391.31, ALogP 3.1, HBA 6, HBD 2, PSA 57.49, QED 0.7
Compound (SMILES): Cc1ccc(-n2c(C(=O)NC3CC3)nc3cccnc32)cc1Cl
InChIKey: WMHAFHPEFGQMEO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 326.79, ALogP 3.27, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(OC(C)=O)c(C)c2)C(=O)N1c1ccccc1C
InChIKey: KZNIDEPMBGHFQK-PZUCIDFCSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Immunomodulatory activity at human S1PR2 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated for 90 mins at 37 degC followed by incubated for 15 mins in room temperature by pathhunter beta-arrestin assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.52, ALogP 5.12, HBA 5, HBD 0, PSA 58.97, QED 0.39
Compound (SMILES): COc1nc2ccccc2cc1-c1nnc([C@H](CCCCNC(=O)c2ccccc2SC)NC(=O)c2cncs2)o1
InChIKey: CSVYUPITSFDKSW-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC1 expressed in HEK293F cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 588.72, ALogP 5.54, HBA 10, HBD 2, PSA 132.13, QED 0.14
Compound (SMILES): COc1cncc(-c2cc3c(-c4nc5c(-c6cccc(F)c6)cncc5[nH]4)n[nH]c3cn2)c1
InChIKey: CIKAVXLXOJTJCA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 437.44, ALogP 4.77, HBA 6, HBD 2, PSA 105.26, QED 0.41
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCOCCOCCNCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: OOLZSXPEPPATOF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 cells using kinase substrate22 by mobility shift assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 1073.67
Compound (SMILES): COc1ccc(CN2CCN(c3nc4cc(C)ncc4nc3N[C@H]3CCOC3)CC2)c(F)c1
InChIKey: OXFKPFJGKSVBFN-SFHVURJKSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation of GPR6 (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.53, ALogP 3, HBA 8, HBD 1, PSA 75.64, QED 0.61
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc(Oc5ccccc5)cc4)c4c(N)n[nH]c(=O)c43)C2)C1
InChIKey: JRNUCWWJSWODIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus expression system using TK1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 468.52, ALogP 3.51, HBA 7, HBD 2, PSA 119.13, QED 0.43
Compound (SMILES): O=C(O)c1ccc(Cc2ccc(O)cc2)cn1
InChIKey: SJBFZHNCSGBLEK-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Inhibition of bovine adrenal medulla DBH incubated for 25 mins
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 229.24, ALogP 2.08, HBA 3, HBD 2, PSA 70.42, QED 0.84
Compound (SMILES): Cc1oncc1C(=O)N1C[C@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CC[C@@H]1C
InChIKey: QJTRQQWAHUHDLU-MAUKXSAKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 622.58, ALogP 5.49, HBA 9, HBD 2, PSA 144.54, QED 0.25
Compound (SMILES): CC(=O)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: FLXWQNVFPVCGCV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 335.36, ALogP 1.37, HBA 6, HBD 2, PSA 84.19, QED 0.56
Compound (SMILES): O=C(Nc1nc2ccccc2s1)NC12CC3CC(CC(C3)O1)C2
InChIKey: VMISMYWGTNOQEP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human soluble epoxide hydrolase using CMNPC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 329.43, ALogP 3.72, HBA 4, HBD 2, PSA 63.25, QED 0.88
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCN[C@H](C(=O)OC)[C@H](O[C@@H]1O[C@H](CN)[C@@H](O)[C@H]1O)[C@@H]1CC[C@H](n2ccc(=O)[nH]c2=O)C1
InChIKey: ACYMTTMPIRMSLJ-IRGBNLGYSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Aquifex aeolicus (strain VF5)
UniProt: O66465
Assay: Inhibition of Aquifex aeolicus MraY using UDP-MurNAc-pentapeptide as substrate measured after 5 mins by UMP-Glo glycosyltransferase assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 894.17, ALogP 1.93, HBA 14, HBD 10, PSA 298.23, QED 0.02
Compound (SMILES): NC(=O)c1[nH]c2ncc(Cl)cc2c1-c1ccccc1
InChIKey: ZGDKZYQFJRDJCK-UHFFFAOYSA-N
Target: Microtubule-associated protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P11137
Assay: Inhibition of MetAP2 (unknown origin)
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 271.71, ALogP 2.98, HBA 2, HBD 2, PSA 71.77, QED 0.75
Compound (SMILES): COc1ccc(CCC(C)(C)C)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIKey: AQPHVUYTWUOUSR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells incubated for 60 mins by FLIPR based Ca2+ mobilization assay
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 493.69, ALogP 6.94, HBA 4, HBD 1, PSA 59, QED 0.37
Compound (SMILES): COc1ccc(CC(=O)Nc2cc([C@@H]3CC[C@H](OC(=O)N4CCC4(C)C)C3)[nH]n2)cn1
InChIKey: NIOMHCDHWWSVMY-CVEARBPZSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of N-terminal His6-tagged human recombinant GSK3beta H350L mutant expressed in baculovirus-infected Sf21 cells assessed as reduction in production of ADP using 5-FAMKRREILSRRPpSYR-COOH peptide as substrate preincubated with enzyme for 15 mins followed by further incubation with ATP for 30 mins by fluorescence-based microfluidic mobility shift assay
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 427.51, ALogP 3.25, HBA 6, HBD 2, PSA 109.44, QED 0.73
Compound (SMILES): COc1ccc(-c2c(-c3ccc(C#N)cc3)nc(N3CCC(N)CC3)n(C)c2=O)cc1F
InChIKey: DUOUFGLKGKXKSU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 in human THP1 cells assessed as induction of cell differentiation by measuring CD11b expression incubated for 96 hrs by FACS assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.49, ALogP 3.06, HBA 7, HBD 1, PSA 97.17, QED 0.68
Compound (SMILES): O=C(NCCOCc1ccc(C(F)(F)F)cc1)c1cc2nc[nH]c(=O)c2cc1-c1cccc(Cl)c1
InChIKey: IRWVLTGOWXFIAT-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at NOD1 in HEK-Blue hNOD1 cells assessed as inhibition of C12-iE-DAP-induced NFkappaB activation-mediated SEAP release preincubated for 3 hrs followed by C12-iE-DAP addition and measured after 20 hrs by spectrophotometric method
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 501.89, ALogP 5.21, HBA 4, HBD 2, PSA 84.08, QED 0.34
Compound (SMILES): CC(C)/C(=C1/SC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: OJXAVNBFKSWDBP-HNENSFHCSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 408.45, ALogP 4.68, HBA 4, HBD 2, PSA 79.03, QED 0.62
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc2ccc(O)cc2oc1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: QNGUSYGZJXCNDR-RRPNLBNLSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of recombinant HIV1 protease measured assessed as hydrolysis of fluorogenic substrate by FRET assay
Measurement: IC50 = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 609.66, ALogP 3.46, HBA 9, HBD 3, PSA 180.29, QED 0.12
Compound (SMILES): O=C(c1ccc(CNCCO)cc1)N1CCc2c(-c3ccccc3)cccc21
InChIKey: KEIMLINZFMFZFB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 191.6 nM (pChEMBL 6.71999979019165)
Descriptors: MW 372.47, ALogP 3.64, HBA 3, HBD 2, PSA 52.57, QED 0.65
Compound (SMILES): CC[C@@](c1ccc(Cl)cc1)(c1noc(C2CC2)n1)n1ccc2c(NS(C)(=O)=O)cccc21
InChIKey: XXLIRTQCLXDYEP-HSZRJFAPSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human full-length MCR assessed as inhibition of receptor binding to co-activator peptide by PathHunter assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 470.98, ALogP 5.13, HBA 6, HBD 1, PSA 90.02, QED 0.4
Compound (SMILES): CC(C)(C)CN1CCC(NCC[S+]([O-])C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: VXPYZLOZKBNJQW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatal membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 448.62, ALogP 4.9, HBA 3, HBD 1, PSA 38.33, QED 0.58
Compound (SMILES): CC(C)(C)c1n[nH]c2c1C(c1ccccc1)N(c1ccc(-c3ccon3)cc1)C2=O
InChIKey: RPOQCZZEGRIPRM-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 398.47, ALogP 5.11, HBA 4, HBD 1, PSA 75.02, QED 0.52
Compound (SMILES): CC[C@H](Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1)[C@@H](C)O
InChIKey: CVIBDXQYFNZNMA-ZBFHGGJFSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.49, ALogP 3.59, HBA 7, HBD 3, PSA 87.89, QED 0.56
Compound (SMILES): CO[C@H]1C[C@@](CC#N)(n2cc(-c3nc(-c4cnn(C)c4)cn4nccc34)cn2)C1
InChIKey: VYWKECFAYKXBQW-MOBUCQHHSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: JAK Caliper Enzyme Assay at 1 mM ATP: Compounds were added to a 384-well plate. Reaction mixtures contained 10 mM HEPES, pH 7.4, 10 mM MgCl2, 0.01% BSA, 0.0005% Tween 20, 1 mM ATP and 1 μM peptide substrate. The JAK1 and TYK2 assays contained 1 μM of the IRStide peptide (5FAM-KKSRGDYMTMQID) and the JAK2 and JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition of 20 nM JAK1, 1 nM JAK2, 1 nM JAK or 1 nM TYK2 enzyme and were incubated at room temperature for three hours for JAK1, 60 minutes for JAK2, 75 minutes for JAK3 or 135 minutes for TYK2. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20% to 30% phosphorylation. The assays were stopped with 15 μL of 180 mM HEPES, pH 7.4, 20 mM EDTA, and 0.2% Coating Reagent 3. The assay plates were placed on a Caliper Life Science LC3000 instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 388.44, ALogP 2.41, HBA 9, HBD 0, PSA 98.85, QED 0.52
Compound (SMILES): Nc1c(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)NCCc3ccc(Cl)cc3)cc2)cnn1-c1ccccc1
InChIKey: ODDDHFFTESWGNQ-YTTGMZPUSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of C-terminal NanoLuc-fused full length human MAPK14 expressed in HEK293T cells after 2 hrs by NanoBRET assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 641.22, ALogP 5.86, HBA 6, HBD 4, PSA 131.14, QED 0.15
Compound (SMILES): Cn1c(=O)c2c(Nc3ccccc3)cc(-c3ccccc3)cc2c2ccccc21
InChIKey: XDDFIDKOMLLWLG-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 (110 to 452 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in yeast expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.46, ALogP 6.1, HBA 3, HBD 1, PSA 34.03, QED 0.39
Compound (SMILES): CNC(=O)c1csc2c(C(F)(F)F)cc(N3CC(OC(=O)NCC4CC4)C3)nc12
InChIKey: MPHDQYYXVCEFMV-UHFFFAOYSA-N
Target: 2-hydroxyacylsphingosine 1-beta-galactosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16880
Assay: Inhibition of UGT8 in human OE19 cells assessed as redcution in SFT accumulation measured after 72 hrs by LC-MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.44, ALogP 3, HBA 6, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): COCCNC(=O)c1n[nH]c2cc(-c3ccc(-n4cccc(C)c4=O)cc3Cl)ccc12
InChIKey: HARQYNPOVDUMBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of full length recombinant human N-terminal GST/His6-tagged PAK1 expressed in sf9 insect cells using tetra LRRWSLG as substrate preincubated for 20 min followed by [gamma33P]ATP addition and measured after 120 mins by Hotspot assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 436.9, ALogP 3.72, HBA 5, HBD 2, PSA 89.01, QED 0.45
Compound (SMILES): Cc1c(F)ccc(-n2c(C)nc(N3CCC4(CC3)Cc3ccccc3[C@H]4N)c(C)c2=O)c1Cl
InChIKey: BYKSWQDZGGRHMR-HSZRJFAPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Antagonist activity at SHP2 in human KYSE520 cells assessed as inhibition of ERK1/2 phosphorylation incubated for 2 hrs
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 466.99, ALogP 4.79, HBA 5, HBD 1, PSA 64.15, QED 0.59
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN2CCCC23CCNC3)[C@@H](O)[C@H]1O
InChIKey: YOMMNJDRQPKGBA-NNYHISJYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of full-length human N-terminal FLAG-tagged PRMT5/full length N-terminal His6-tagged MEP50 (unknown origin) expressed in baculovirus infected Sf9 insect cells assessed as reduction of S-adenosyl-L-homocysteine formation using human recombinant histone H2A (1 to 130 residues) and S-adenosyl-L-methionine as substrate after 60 mins by rapidfire mass spectrometry analysis
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 375.43, ALogP -1.14, HBA 10, HBD 4, PSA 134.58, QED 0.52
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(c2ccccc2)CC1
InChIKey: NWXDQCOEFOFQIY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 349.44, ALogP 3, HBA 4, HBD 3, PSA 73.05, QED 0.68
Compound (SMILES): O=C(N[C@H]1CCNC[C@@H]1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1
InChIKey: XTOPLDDLOJUXKM-RDJZCZTQSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 468.46, ALogP 1.92, HBA 7, HBD 3, PSA 122.04, QED 0.51
Compound (SMILES): N#Cc1c(Cn2c(=O)n(C[C@H]3CC[C@H](C(=O)O)CC3)c(=O)c3c(F)cccc32)cccc1C(F)(F)F
InChIKey: HPTLPJWLCDNFFX-SHTZXODSSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human TNKS1 incubated for 1 to 2 hrs by fluorescence polarization assay
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 503.45, ALogP 4.13, HBA 6, HBD 1, PSA 105.09, QED 0.53
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)CCC(=O)NC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC1=O
InChIKey: FEOQNRGAURBSTA-SIVZTZLCSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 2266.51
Compound (SMILES): CCOC(=O)Cc1csc(N(CC)C(=O)c2ccc(Cl)cc2)n1
InChIKey: QGBRZVULENRWIQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508 deletion mutant (unknown origin) expressed in CFBE41o- cells coexpressing HS-YFP assessed as increase in intracellular cAMP content incubated for 20 mins in presence of forskolin by fluorescent method
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 352.84, ALogP 3.57, HBA 5, HBD 0, PSA 59.5, QED 0.75
Compound (SMILES): COC[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOC[C@H]2C)n1
InChIKey: BBASHFBUWFTKDA-CHWSQXEVSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.48, ALogP 1.53, HBA 10, HBD 1, PSA 111.75, QED 0.69
Compound (SMILES): CC(=O)NC(C)c1ccc(OCc2c(F)cc(Oc3cccc(OCC4CC4)c3)cc2F)nn1
InChIKey: CGMWWXRZWRQCJI-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human N-terminal His6-tagged ACC1 expressed in baculovirus infected Sf9 insect cells using acetyl-CoA as substrate preincubated for 60 mins followed by substrate addition and measured after 30 mins Rapidfire-Mass spectrometry
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 469.49, ALogP 5.11, HBA 6, HBD 1, PSA 82.57, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3ccc(B4OC(C)(C)C(C)(C)O4)cc3)cc2)[C@H]1NC(C)=O
InChIKey: PYDMIARLESDHPF-OJDZSJEKSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 606.57
Compound (SMILES): CC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](Cc1cccc(F)c1)C(=O)NO
InChIKey: GCXRXMZLLDEGQU-FCEKVYKBSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 catalytic domain (Gly106 to Gly263 residues) expressed in Escherichia coli BL21 Codon Plus cells using 5-FAM/QXL520 FRET peptide as substrate preincubated for 15 mins followed by substrate addition and measured at 3 mins interval for 60 mins by fluorescence assay
Measurement: IC50 = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 578.64, ALogP 2.2, HBA 6, HBD 5, PSA 145.86, QED 0.14
Compound (SMILES): O=C(Nc1ccc(-n2cc(CCOC(=O)/C=C/c3ccc4c(c3)OCO4)nn2)cc1)Nc1ccccc1C(F)(F)F
InChIKey: LTEDVJOQPIHGAN-WUXMJOGZSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human DDX3X using dsRNA as substrate measured every 30 sec for 40 mins by FRET assay
Measurement: IC50 = 5090 nM (pChEMBL 5.289999961853027)
Descriptors: MW 565.51, ALogP 5.46, HBA 8, HBD 2, PSA 116.6, QED 0.22
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NCC2CCCCC2)c1=O
InChIKey: WRVDIQDHHKXEKY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 380.49, ALogP 3.43, HBA 5, HBD 2, PSA 76.02, QED 0.81
Compound (SMILES): CCCC(=O)NCCc1nncc2ccc(OC)cc12
InChIKey: YLDUOETVAFAVAR-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125l]-lodomelatonin from human MT1 expressed in CHO cells incubated for 120 mins by radioligand binding assay
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 273.34, ALogP 2.1, HBA 4, HBD 1, PSA 64.11, QED 0.88
Compound (SMILES): Cc1ccoc1C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: GEPCEEXLBUBPNZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: FRET-displacement assay: FRET assays to determine Ki for the compounds of Table I were carried out as described previously (Lee et al. Analytical Biochemistry 434 (2013) 259-268). In order to prevent leaching of fluorescence impurities from the plastic tube and non-specific binding to sEH inhibitors, the inhibitor stock solution (10 mM, DMSO) was stored in glass vials. In addition, sEH was diluted to desired concentration (20 nM) with sodium phosphate buffer (PB) (100 mM sodium phosphate, pH 7.4, 0.01% gelatin) to avoid loss of protein from non-specific binding to the cuvette surface. All buffer used in this assay was filtered by sterilized filtration unit (Millipore Durapore PVDF Membrane, pore size: 0.22 um).Measurement in 96-Well PlatesAll the measurement for FRET-based displacement assay in 96-well plate format were done in TECAN Infinite M1000 Pro 96 well fluorescence plate reader.Pre-Treatment of 96-Well PlateIn order to prevent non-specific binding of sEH or inhibitor on the 96-well plate, the 96 well plates were pre-incubated with PB with 0.1% gelatin overnight at rt. The gelatin coats the plate and prevents non-specific binding of sEH and sEH inhibitors to the plate. The buffer was discarded and the plate was dried before use.Assay ProcedureThe sEH stock was diluted to the desired concentration (20 nM) by PB (100 mM sodium phosphate, 0.1% gelatin, pH 7.4). ACPU (one equivalent to sEH, 10 mM, Ethanol) was added to the sEH solution and was incubated for 2 h at rt. The sEH-ACPU mixture (20 nM, 100 mM sodium phosphate, 0.1% gelatin, pH 7.4, 150 uL) was added to each well.The baseline fluorescence (F0) (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured after the z-position and gain were optimized automatically by the fluorometers. The z and gain value was noted and will be used for the later fluorescent measurement. Because DMSO has been known to quench fluorescence. 1% DMSO in PB was served as a control (FDMSO). The desired concentration of inhibitors which is the concentration that 100% of sEH was bound to inhibitor, was added at the first well and was further diluted by 2-fold across the rest of the wells. Based on our study, 12 datum points which correspond to 12 different concentrations of the inhibitor, provide significant data to calculate the accurate Ki for the inhibitors. The samples were incubated at 30° C. for 1.5 h. Then, the fluorescence (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured using the z-position and gain values that previously obtained.
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 411.38, ALogP 3.91, HBA 4, HBD 2, PSA 83.81, QED 0.8
Compound (SMILES): O=C(NCCN1CCCC1)c1cc(NCCC2CCOCC2)nc2ccc(Cl)cc12
InChIKey: MKBCCNVAXYXPSI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks patch-clamp electrophysiology method
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 430.98, ALogP 3.94, HBA 5, HBD 2, PSA 66.49, QED 0.66
Compound (SMILES): CCOc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN(C(=O)C5(C)COC5)C4)n4ccnc(N)c34)c(F)c2)c1
InChIKey: LLZOFGDSOOWNPY-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 573.63, ALogP 3.91, HBA 9, HBD 2, PSA 136.97, QED 0.34
Compound (SMILES): O=C(NO)c1ccc(N(Cc2ccc(C3CCCC3)cc2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: LCCSFVFYNFMOJK-OAQYLSRUSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 623.6, ALogP 5.16, HBA 5, HBD 2, PSA 107.02, QED 0.12