lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCc1ccc(Cl)cc1)C1CCN(c2nc(N)n[nH]2)CC1
InChIKey: PUPDDGGPDGOPOG-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13231
Assay: Inhibition of human recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\"\"-triacetylchitotrioside as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 334.86, ALogP 2.18, HBA 5, HBD 2, PSA 74.07, QED 0.88
Compound (SMILES): C[N+](C)(C)CCCc1ccc2ccoc2c1.O=C[O-]
InChIKey: GEIVTQXEOAEKFQ-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methyl-scopolamine bromide from human recombinant muscarinic M3 receptor expressed in HEK293T cell membranes after 1 hr by liquid scintillation counting method
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 218.32, ALogP 3.07, HBA 1, HBD 0, PSA 13.14, QED 0.72
Compound (SMILES): CNCCCc1cc(CCc2cc(C)cc(N)n2)cc(C(F)(F)F)c1
InChIKey: FOLNQCRAYGQBST-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse macrophage iNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 33690 nM (pChEMBL 4.46999979019165)
Descriptors: MW 351.42, ALogP 3.93, HBA 3, HBD 2, PSA 50.94, QED 0.74
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCN2CC=C(c3c[nH]c4ccc(Cl)cc34)CC2)c1
InChIKey: JZITTWLVHKXCFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 429.97, ALogP 4.2, HBA 3, HBD 2, PSA 65.2, QED 0.62
Compound (SMILES): Cn1ncc(Nc2ccccc2)c(Cl)c1=O
InChIKey: DWVFDRCVLQRHME-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Displacement of GSK2833930A from human BRD9 incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 235.67, ALogP 2.18, HBA 4, HBD 1, PSA 46.92, QED 0.87
Compound (SMILES): CCc1cc(-c2ccc(-n3c(C)cc(/C=C4\SC(=O)NC4=O)c3C)cc2C#N)ccc1/C=C1\SC(=O)NC1=O
InChIKey: VUZDDASPTGVSIP-CPGLPWGESA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human MCF7 cells derived His-tagged GAC (L123 to S598 residues) expressed in Escherichia coli C41(DE3)pLysS using glutamine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 554.65, ALogP 5.84, HBA 8, HBD 2, PSA 121.06, QED 0.38
Compound (SMILES): CCCCCCC[C@H]1O[C@@H]1C(OC(=O)c1ccc(I)cc1)C(=O)NC1CCCCC1
InChIKey: JGYPSIUZIQZSFE-LKXRKSRJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Reversible inhibition of human liver cathepsin L peincubated for 30 mins followed by addition of 3.5 uM of substrate Z-FR-MCA measured after 10 mins by spectrofluorimetric method
Measurement: IC50 = 16860 nM (pChEMBL 4.769999980926514)
Descriptors: MW 527.44, ALogP 5.39, HBA 4, HBD 1, PSA 67.93, QED 0.18
Compound (SMILES): Cc1oc(-c2cccc3ccccc23)nc1C(=O)N1CCC(CO)CC1
InChIKey: LIDXJEHZHKUNOM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at recombinant human 5-HT2B receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.42, ALogP 3.65, HBA 4, HBD 1, PSA 66.57, QED 0.78
Compound (SMILES): COCCS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: KQVAWOMGNFKYNP-PHIMTYICSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFNalpha addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 628 nM (pChEMBL 6.199999809265137)
Descriptors: MW 339.42, ALogP 0.49, HBA 6, HBD 2, PSA 100.21, QED 0.76
Compound (SMILES): CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(N)ncnn23)[C@H](O)[C@@H]1O)Oc1ccccc1
InChIKey: RWWYLEGWBNMMLJ-YSOARWBDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 RdRp transfected in HEK293T cells incubated for 24 hrs by CCK-8 assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 602.59, ALogP 2.31, HBA 13, HBD 4, PSA 203.55, QED 0.16
Compound (SMILES): CC(=O)c1cc(-c2cc(C(=O)NC3CC3)ccc2C)c2ncccn12
InChIKey: RPBMXJHQYJLPDN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to human BRD4 BD1 (N44 to E168 aa residues) by bromoKdELECT Discover assay
Measurement: Kd > 990 nM (pChEMBL 6.004000186920166)
Descriptors: MW 333.39, ALogP 3.4, HBA 4, HBD 1, PSA 63.47, QED 0.74
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(F)cc5)C4)c3)nc2n(CC)c1=O
InChIKey: GXVKDCNQDTTWDB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM-241385 from human adenosine receptor A2a expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 479.52, ALogP 2.37, HBA 8, HBD 1, PSA 110.81, QED 0.44
Compound (SMILES): CCc1cn2c3c(cc(C(=O)N[C@@H](Cc4ccccc4)[C@H](O)[C@@H]4NCCN(Cc5ccccc5)C4=O)cc13)N(C)S(=O)(=O)C(C)(C)C2
InChIKey: WBWSVNAKBNLSOJ-WXWREJFYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) by cell based assay
Measurement: EC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 657.84, ALogP 3.46, HBA 7, HBD 3, PSA 123.98, QED 0.25
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: AABIUXXJGLXQTM-KQFVITFDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 822.71, ALogP 0.9, HBA 7, HBD 9, PSA 250.07, QED 0.03
Compound (SMILES): CC1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C4CC4)c3)ccc21
InChIKey: HETHIRVCVHMSMQ-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of recombinant human full length His-tagged Bcr-Abl fusion protein cytoplasmic domain expressed in baculovirus expression system using tyrosine-2 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 496.66, ALogP 4.48, HBA 6, HBD 1, PSA 64.6, QED 0.54
Compound (SMILES): Cc1c(-c2ccncc2)n[nH]c1CNc1cccc(C(=O)NCc2ccccc2)c1
InChIKey: WGESQHUBLPGDDK-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of human PKCalpha active using MBP as substrate after 60 mins in presence of [gamma-32]ATP by scintillation counting
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 397.48, ALogP 4.32, HBA 4, HBD 3, PSA 82.7, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2cc(Nc3ccccc3)ncc2C(N)=O)c1
InChIKey: SAOLOOUJAPMGFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma32P]ATP by top-count liquid scintillation counting method
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 387.44, ALogP 3.66, HBA 5, HBD 4, PSA 109.14, QED 0.44
Compound (SMILES): CCc1nc2ccc(N3CCN(CC(=O)O)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: FBFMONVRHUEXJT-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Biochemical Assay: TABLE VI: (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using the fluorogenic autotaxin substrate FS-3 as substrate. FS-3 is a doubly labeled analog of LPC wherein the fluorophore is quenched through intramolecular energy transfer. Without hENPP2, the emission of the probe is quenched. If the substrate is hydrolyzed by hENPP2, the emission of the probe is not quenched anymore resulting in a fluorescence increase. Inhibition of hENPP2 by compounds will result in a decrease of the signal.10 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 0.4 μg/mL or 0.64 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.0, 250 mM NaCl, 5 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 20 μL. Enzyme mixture is added to compounds and the resulting mixture is incubated for 30 min at room temperature under shaking. The reaction is started by the addition of 20 μL of 0.75 μM FS-3 diluted in the same buffer as described above and the mixture is incubated at 30° C. for 30 min. Fluorescence is read on the Envision (Excitation 485 nm, emission 520 nM).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 494.6, ALogP 4.13, HBA 8, HBD 1, PSA 77.21, QED 0.41
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CCO1
InChIKey: CUVZGGCTBOIZBH-CYBMUJFWSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr in presence of 5 mM ATP by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 365.44, ALogP 3.18, HBA 6, HBD 1, PSA 76.16, QED 0.77
Compound (SMILES): CCOC(=O)CCN1CCN(c2ccc3c(c2)[C@H]2C[C@H]3CCN2C(=O)OCc2ccccc2)CC1
InChIKey: CMWVHISUPWZMIU-ATIYNZHBSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Receptor Binding Assays: Receptor binding assays were performed by the Psychoactive Drug Screening Program (PDSP) at Chapel Hill, N.C. The assay protocol book can be accessed free of charge at: website pdsp.med.unc.edu/PDSP %20Protocols %20II %202013-03-28.pdf, which is incorporated by reference in it's entirety for all purposes. Briefly, Sig1Rs and Sig2Rs were sourced from homogenates of Guinea pig brains and rat livers, respectively. Assessment of Sig1R binding affinity was determined via competition binding assays with the radioligand [3H]-(+)-pentazocine. Sig2R binding affinity was determined through competition binding assays using the radioligand [3H]-ditolylguanidine in the presence of (+)-pentazocine to block Sig1R binding sites. For primary binding results, non-specific binding in the presence of 10 mM is set as 100% inhibition; total binding in the absence of haloperidol is set to 0% inhibition. The radioactivity in the presence of the test compound is calculated with the following equation and expressed as a percent inhibition: % inhibition=(sample CPM non-specific CPM)/Total CPM−non-specific CPM)×100. The normalization process is carried out in Prism or Excel. To determine secondary binding results, CPM/well are pooled and fitted to a three parameter logistic function for competition binding in Prism v 5.0 to determine IC50 values, which are converted to Ki according to the Cheng-Prusoff equation.
Measurement: Ki = 9294 nM (pChEMBL 5.03000020980835)
Descriptors: MW 477.61, ALogP 4.33, HBA 6, HBD 0, PSA 62.32, QED 0.55
Compound (SMILES): CCc1c(-c2ccc(O)cc2)cnc(N)c1-c1cccc(C#N)c1
InChIKey: MMUSYYVQWDEOOL-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of human USP7 using ubiquitin-Rho as substrate incubated for 1 hrs
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 4.14, HBA 4, HBD 2, PSA 82.93, QED 0.76
Compound (SMILES): Oc1ccc(-c2c[nH]c3ncc(-c4ccc5[nH]ccc5c4)cc23)cc1
InChIKey: GPMRASYSIQENIJ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) using woodtide as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 325.37, ALogP 5.08, HBA 2, HBD 3, PSA 64.7, QED 0.42
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2(C)O
InChIKey: FIIKFPYCOKYZNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) after 10 mins by calcium 5 dye based FLIPR assay
Measurement: IC50 = 9.49 nM (pChEMBL 8.020000457763672)
Descriptors: MW 438.6, ALogP 3.13, HBA 7, HBD 1, PSA 61.6, QED 0.68
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccc(OCC4CC(=O)N(c5ccc(C(F)(F)F)cc5)C4)nc3)nc2n(CCC)c1=O
InChIKey: BZMGFDQWTZVROK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM-241385 from human adenosine receptor A2a expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 570.57, ALogP 4.22, HBA 8, HBD 1, PSA 115.11, QED 0.32
Compound (SMILES): CC(=O)c1ccc(OCCCCCCN2CCN(Cc3ccccc3)CC2)cc1O
InChIKey: SDUDFQIXRKFKKE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 mins by fluorescence method
Measurement: IC50 = 30800 nM (pChEMBL 4.510000228881836)
Descriptors: MW 410.56, ALogP 4.35, HBA 5, HBD 1, PSA 53.01, QED 0.44
Compound (SMILES): C=CC(=O)Nc1ccc(Cn2c(=O)c(-c3ccccc3Cl)cc3cnc(NCCCCN(CC)CC)nc32)cc1
InChIKey: MAHOGAZFXGHMDL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human FGFR3 preincubated for 15 mins followed by peptide substrate addition measured after 3 hrs by caliper capillary electrophoresis method
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 559.11, ALogP 5.82, HBA 7, HBD 2, PSA 92.15, QED 0.16
Compound (SMILES): NC(=O)c1cccc(C2C[C@H]3CC[C@H](C2)N3Cc2c(F)cccc2F)c1
InChIKey: XRFPDVNCPJCKCN-IAGOWNOFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPN from recombinant human delta opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 356.42, ALogP 3.97, HBA 2, HBD 1, PSA 46.33, QED 0.9
Compound (SMILES): Oc1cccc(C2C[C@H]3CC[C@H](C2)N3CC(O)Cc2ccccc2)c1
InChIKey: QOOMWRCPEQBILM-JLMWTWJWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPN from recombinant human delta opioid receptor expressed in CHOK1 cell membranes
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 337.46, ALogP 3.71, HBA 3, HBD 2, PSA 43.7, QED 0.87
Compound (SMILES): c1ccc2c(c1)CN[C@@H](CN(CCCCNCC1CCSCC1)[C@H]1CCCc3cccnc31)C2
InChIKey: VMUZNUDUOJPDTC-IZLXSDGUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 478.75, ALogP 4.99, HBA 5, HBD 2, PSA 40.19, QED 0.47
Compound (SMILES): CCCn1c(-c2cccc(OC)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: PXYOVLXLEHMWCR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in HEK293 cells assessed as reduction in NECA-induced increase in cAMP level preincubated for 15 mins followed by NECA addition measured after 15 mins by HTRF assay
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 352.44, ALogP 3.86, HBA 5, HBD 1, PSA 72.8, QED 0.76
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2cn(C)c3c(N4CCN(C)C(=O)C4)cccc23)[C@@H](N(C)C)C1
InChIKey: XHEHKTJNMBWBPE-BVAGGSTKSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED in human OCILY19 cells assessed as reduction in H3K27 trymethylation measured after 6 days by alphaLISA method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 477.63, ALogP 3.43, HBA 5, HBD 0, PSA 34.96, QED 0.56
Compound (SMILES): Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(C[C@H](C)O)n1-c1ccc(Cl)cc1C(F)(F)F
InChIKey: FZPJYKNUNFUEGS-ZDUSSCGKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at Gal4-fused human MR LBD (671 to 984 residues) expressed in African Green Monkey CV-1 cells assessed as inhibition of aldosterone-induced transactivation activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 514.95, ALogP 5.04, HBA 5, HBD 2, PSA 88.4, QED 0.48
Compound (SMILES): CCCN1CCCN(c2ccc(O)c3c2OCC(=O)N3)CC1
InChIKey: QLRIUZVNMLEJEJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human D2SR expressed in CHO cell membranes
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 305.38, ALogP 1.65, HBA 5, HBD 2, PSA 65.04, QED 0.83
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NCCC2CCCCO2)cc1F
InChIKey: TZCYDPFBDCOKRC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 inactivated state form expressed in HEK293 cells at -50 mV holding potential by by automated patch clamp electrophysiology assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 419.93, ALogP 4.11, HBA 6, HBD 2, PSA 80.32, QED 0.71
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)c12
InChIKey: ANLPZTGEAKOACM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.39, ALogP 5.6, HBA 3, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(c2nc(-c3ccncn3)cc(=O)n2C)[C@H](C)C1
InChIKey: OKGSAWIFDJHHQO-OAHLLOKOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 392.46, ALogP 1.96, HBA 8, HBD 0, PSA 76.38, QED 0.67
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(c1ccccc1)c1ccccc1)CP(=O)(O)[C@@H](N)CCc1ccccc1
InChIKey: FDAGDZVCWKCEEX-NGYIUDBNSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human ERAP1 using L-leucine 7-amido-4-methyl coumarin as substrate by fluorimetric assay
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 597.7, ALogP 5.23, HBA 4, HBD 4, PSA 135.51, QED 0.14
Compound (SMILES): Cc1cc(-c2ccc(C#N)n2C)ccc1O
InChIKey: SFJPUGWMYSECAM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Androgenic activity at human androgen receptor expressed in African green monkey CV-1 cells assessed as increase in interaction between VP16-fused AR-NTD and GAL4-fused AR-LBD after 17 hrs by luciferase reporter gene assay
Measurement: EC50 = 1542.6 nM (pChEMBL 5.809999942779541)
Descriptors: MW 212.25, ALogP 2.58, HBA 3, HBD 1, PSA 48.95, QED 0.79
Compound (SMILES): Cc1nc(N(C2CCCC2)C2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCNCC3)cn2)n1
InChIKey: DEUZACBXMBZZRF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.71, ALogP 5.15, HBA 9, HBD 2, PSA 82.1, QED 0.46
Compound (SMILES): Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@@H]2N=C(c3ccccc3)c3ccccc3NC2=O)c(C)c2c1OC(C)(C)C2
InChIKey: ROEVEOYRIKFJKT-SANMLTNESA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 587.75, ALogP 4.77, HBA 6, HBD 4, PSA 132.74, QED 0.18
Compound (SMILES): O=C1N[C@](c2ccc(N3CCOCC3)cc2)(c2ccsc2)CC(O)=C1Sc1ccccc1Cl
InChIKey: SUFXXEIVBZJOAP-RUZDIDTESA-N
Target: L-lactate dehydrogenase B chain (SINGLE PROTEIN), Homo sapiens
UniProt: P07195
Assay: Inhibition of human erythrocytes LDHB using sodium pyruvate as substrate after 5 mins in presence of NAPDH by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 499.06, ALogP 5.56, HBA 6, HBD 2, PSA 61.8, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)NO)cc1C(=O)Nc1ccc(Cl)cc1
InChIKey: PUEWPZJYXGLIPS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using ZMAL as substrate incubated for 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 304.73, ALogP 3.02, HBA 3, HBD 3, PSA 78.43, QED 0.6
Compound (SMILES): CN[C@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: PEZJCFGQIAQZFC-LMOJIFKQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]nor-BNI from KOR in Dunkin Hartley guinea pig brain homogenates after 180 mins by liquid scintillation counting analysis
Measurement: Ki = 519.18 nM (pChEMBL 6.289999961853027)
Descriptors: MW 798.94, ALogP -0.08, HBA 9, HBD 7, PSA 232.37, QED 0.15
Compound (SMILES): COC(=O)CCCCN1C(=O)[C@H](C)N=C(c2ccccc2)c2ccccc21
InChIKey: UTWXDUJKSQGGAG-INIZCTEOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human KDAC3 using FITC-labeled p53 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.45, ALogP 3.6, HBA 4, HBD 0, PSA 58.97, QED 0.58
Compound (SMILES): CC(=O)N1CCO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)C1
InChIKey: FIBXFSCECSTMGE-GOSISDBHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant full-length His6-tagged BTK (unknown origin) expressed in baculovirus infected Sf9 cells using biotinylated A5 peptide as substrate preincubated for 60 mins followed by substrate addition measured after 120 mins by LANCE TR-FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 543.48, ALogP 3.7, HBA 8, HBD 2, PSA 127.74, QED 0.38
Compound (SMILES): O=C(NC(=S)Nc1sc2c(c1C(=O)O)CCOC2)c1ccccc1
InChIKey: OHWYZDOSPXBVBL-UHFFFAOYSA-N
Target: Ras-related protein Rab-7a (SINGLE PROTEIN), Homo sapiens
UniProt: P51149
Assay: Displacement of BODIPY-GTP from nucleotide binding site of wild-type GST-tagged Rab7 GTPase (unknown origin) expressed in Escherichia coli BL21(DE3) after 2 hrs by flow cytometry
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 362.43, ALogP 2.65, HBA 5, HBD 3, PSA 87.66, QED 0.73
Compound (SMILES): CNC(=O)[C@H]1[Se][C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: IQYUMVISQWNLFU-BQVMBELUSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]R-PLA from human adenosine A1 receptor expressed in CHO cells after 60 mins by liquid scintillation analyzer
Measurement: Ki = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 459.8
Compound (SMILES): O=C(NCC1NCCc2ccccc21)c1ccc(Cl)c(Cl)c1
InChIKey: QOBIYGABRBAJNZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293 cells assessed as inhibition of forskolin-induced adenylyl cyclase-mediated cAMP accumulation after 30 mins by HTRF assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 335.23, ALogP 3.61, HBA 2, HBD 2, PSA 41.13, QED 0.9
Compound (SMILES): CCc1cc(-c2ccc(-n3c(C)cc(/C=C4\SC(=O)NC4=O)c3C)cc2OC)ccc1/C=C1\SC(=O)NC1=O
InChIKey: KTUVABRLAOWXTO-CPGLPWGESA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human MCF7 cells derived His-tagged GAC (L123 to S598 residues) expressed in Escherichia coli C41(DE3)pLysS using glutamine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 559.67, ALogP 5.98, HBA 8, HBD 2, PSA 106.5, QED 0.36
Compound (SMILES): C[C@@H]1CN(c2ccncc2)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: PYMKJENGXMTETO-CQSZACIVSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.43, ALogP 1.35, HBA 8, HBD 0, PSA 80.04, QED 0.69
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)N(C)C(=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](CCCNC(=N)N)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: KLQZDNWCYDAAMM-MOBVNWGTSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of recombinant human APJ receptor expressed in rat Chem-5 cells assessed as increase in Ca2+ mobilization by FLIPR Calcium 6-QF fluorescent dye based assay
Measurement: EC50 = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 2201.46
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(=O)OCCOc3cc(=O)oc4ccccc34)cc2-c2ccccc2)cc1
InChIKey: MQPNWTWUFHKHTK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-LOX in Sprague Dawley rat Leukocytes assessed as reduction in calcium ionophore A23187-induced LTB4 production preincubated for 30 mins followed by calcium ionophore A23187 addition measured after 30 mins by ELISA
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 531.55, ALogP 3.53, HBA 9, HBD 1, PSA 143.72, QED 0.18
Compound (SMILES): Cc1c(C)c(S(=O)(=O)NC(=N)NCCC[C@@H]2N=C(c3ccccc3)c3ccccc3N(CCCCC(=O)O)C2=O)c(C)c2c1OC(C)(C)C2
InChIKey: VBYFWOZQYDDMOO-LJAQVGFWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6 using FITC-labeled histone H4 acetylated peptide as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 687.86, ALogP 5.42, HBA 7, HBD 4, PSA 161.25, QED 0.11
Compound (SMILES): Cc1ccc(-c2nc3ccccn3c2NC2CCCCC2)cc1
InChIKey: MSFAKTKOBQPBBX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]-DPCPX from A1 receptor in rat whole brain membrane
Measurement: Ki = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 305.43, ALogP 5.05, HBA 3, HBD 1, PSA 29.33, QED 0.73
Compound (SMILES): COCCN1C(=O)c2cc(-c3nc(Nc4ccnn4C)ncc3C)[nH]c2C[C@H]1C
InChIKey: PNXHDOWDWLRBSB-CYBMUJFWSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring BRAF V600E mutant assessed as decrease in phosphorylated ERK2 levels
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 395.47, ALogP 2.29, HBA 7, HBD 2, PSA 100.96, QED 0.66
Compound (SMILES): C[C@@H]1COC(C)(C)C(=O)N1c1cc(-c2cc(Cl)c3c(N)ncnn23)ccc1C#N
InChIKey: YGJWJMZUNWDBHI-LLVKDONJSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in ACD-treated human whole blood assessed as reduction in CD69 expression measured after 1 hr
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 410.87, ALogP 3.03, HBA 7, HBD 1, PSA 109.54, QED 0.69
Compound (SMILES): COc1ccc2c(c1)O[C@H](c1ccc(OC)c(OC)c1)C[C@@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: KDOQEEMQPHIANX-REWPJTCUSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: CSE-HRP cell viability (Cell surface expression-horseradish peroxidase) assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 539.53, ALogP 5.45, HBA 7, HBD 1, PSA 84.48, QED 0.43
Compound (SMILES): O=C(NO)c1ccc(CC(=O)N(CCO)c2ccccc2)cc1
InChIKey: RFAZNTABYJYOAR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length N-terminal GST-tagged human HDAC6 expressed in baculovirus infected Sf9 cells using Z-Lys(Ac)-AMC as substrate incubated for 90 mins followed by trypsin addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 314.34, ALogP 1.37, HBA 4, HBD 3, PSA 89.87, QED 0.55
Compound (SMILES): CNCc1cc(OCc2ccc3c(C)cc(N)nc3c2)ccc1Cl
InChIKey: NJRPPUQVWVTRFJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of 10 uM H4B by hemoglobin capture assay
Measurement: Ki = 7440 nM (pChEMBL 5.130000114440918)
Descriptors: MW 341.84, ALogP 4.08, HBA 4, HBD 2, PSA 60.17, QED 0.73
Compound (SMILES): Cc1ccc(Oc2ccc(-c3ccn4c(CC5CC5)nnc4c3C)cc2Cl)c(C)n1
InChIKey: BIQNBHANPGMDHM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Displacement of [3H]-JNJ46281222 from human metabotropic glutamate receptor 2 expressed in CHOK1 cell membranes after 60 mins by microbeta counting analysis
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 418.93, ALogP 6.11, HBA 5, HBD 0, PSA 52.31, QED 0.39
Compound (SMILES): OC[C@H]1O[C@@H](SS[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cc(F)cc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cc(F)cc(F)c3)nn2)[C@H]1O
InChIKey: LHFFQLLRDGRGPF-MQFIMZJJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Binding affinity to human galectin 3 C-terminal domain expressed in Escherichia coli BL21(DE3) by competitive isothermal titration calorimetric analysis
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 716.69, ALogP 0.8, HBA 16, HBD 6, PSA 201.26, QED 0.1
Compound (SMILES): COc1cc(CN)ccn1
InChIKey: UQAHBOKPZNLKRF-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: Inhibition of human LOX expressed in HEK cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 138.17, ALogP 0.55, HBA 3, HBD 1, PSA 48.14, QED 0.65
Compound (SMILES): CNc1cc(Oc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2F)ncn1
InChIKey: DVLXULKETFKWBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 421.35, ALogP 5.11, HBA 5, HBD 3, PSA 88.17, QED 0.5
Compound (SMILES): CCOC(=O)CN1CCN(c2ccc3nc(CC)c(N(C)c4nc(-c5ccc(F)cc5)cs4)n3c2)CC1
InChIKey: UVIPRXRAXQIZPY-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Biochemical Assay: TABLE VI: (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using the fluorogenic autotaxin substrate FS-3 as substrate. FS-3 is a doubly labeled analog of LPC wherein the fluorophore is quenched through intramolecular energy transfer. Without hENPP2, the emission of the probe is quenched. If the substrate is hydrolyzed by hENPP2, the emission of the probe is not quenched anymore resulting in a fluorescence increase. Inhibition of hENPP2 by compounds will result in a decrease of the signal.10 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 0.4 μg/mL or 0.64 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.0, 250 mM NaCl, 5 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 20 μL. Enzyme mixture is added to compounds and the resulting mixture is incubated for 30 min at room temperature under shaking. The reaction is started by the addition of 20 μL of 0.75 μM FS-3 diluted in the same buffer as described above and the mixture is incubated at 30° C. for 30 min. Fluorescence is read on the Envision (Excitation 485 nm, emission 520 nM).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 522.65, ALogP 4.61, HBA 9, HBD 0, PSA 66.21, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(C(=O)Nc3cc(NC(=O)c4cc(OC)c(OC)c(OC)c4)ccc3C)c(NC)n2)ccc1C
InChIKey: XURALSVDCFXBAX-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Irreversible inhibition of inactive state of wild-type full-length recombinant His-tagged BMX C496S mutant phosphorylation (unknown origin) at tyrosine residue expressed in baculovirus infected SF9 cells preincubated for 30 mins followed by ATP addition measured after 20 mins by Western blot analysis
Measurement: EC50 = 459 nM (pChEMBL 6.340000152587891)
Descriptors: MW 625.69, ALogP 5.53, HBA 10, HBD 5, PSA 164.83, QED 0.13
Compound (SMILES): N#Cc1cc2cc(Br)cc([N+](=O)[O-])c2oc1=O
InChIKey: XZPCJNBISCDOGJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells assessed as induction of cell desensitization to 1 uM zaprinast preincubated for 1 hr followed by zaprinast stimulation measured after 8 minutes by DMR assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 295.05, ALogP 2.34, HBA 5, HBD 0, PSA 97.14, QED 0.46
Compound (SMILES): C[C@H]1CN(c2cncnc2)Cc2cc(C(=O)Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)ccc21
InChIKey: YXESXLYKZKCWFJ-IBGZPJMESA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human His-tagged c-kit cytoplasmic domain (544 to 976 residues) expressed in baculovirus expression system using Ser/Thr 6 as substrate measured after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.59, ALogP 4.62, HBA 6, HBD 1, PSA 64.6, QED 0.53
Compound (SMILES): c1ccc2c(Cc3nnc(Cc4nc5ccccc5[nH]4)o3)cccc2c1
InChIKey: QTILXTTYIGTLDB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF induced EGFR phosphorylation in human KB cells preincubated for 90 mins followed by EGF addition for 5 mins by sandwich ELISA method
Measurement: IC50 = 5701.64 nM (pChEMBL 5.239999771118164)
Descriptors: MW 340.39, ALogP 4.28, HBA 4, HBD 1, PSA 67.6, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C2\C(=O)Nc3ccccc32)cc1
InChIKey: SKZLQDFIQFTGPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human recombinant carbonic anhydrase 4 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki = 272.3 nM (pChEMBL 6.570000171661377)
Descriptors: MW 329.38, ALogP 1.32, HBA 4, HBD 2, PSA 101.62, QED 0.88
Compound (SMILES): CCCCCC[C@@]1(C)C(=O)O[C@@H]1C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: RHBCOPQZNTWDSX-KHQVEZJSSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of caspase-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Z-Leu-Leu-Glu-AMC substrate addition by fluorescence assay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 637.77, ALogP 4.72, HBA 8, HBD 3, PSA 149.13, QED 0.11
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3Cl)Cc3cnc(Nc4ccc(N5CCN(C6COC6)CC5)c(C)c4)nc32)C1
InChIKey: AEGUMSWRCVNPKS-VWLOTQADSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of cytoplasmic recombinant human His-tagged FGFR2 (403 to 822 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 661.21, ALogP 4.67, HBA 9, HBD 1, PSA 106.61, QED 0.37
Compound (SMILES): Cc1n[nH]c2nccc(-c3ccc(NC(=O)NC(C)(C)C)cc3)c12
InChIKey: AMJCVYCYAYKTTP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 11382 nM (pChEMBL 4.940000057220459)
Descriptors: MW 323.4, ALogP 3.85, HBA 3, HBD 3, PSA 82.7, QED 0.67
Compound (SMILES): CC[C@@H]1c2c(C#N)ncn2-c2cnc(Nc3cc(F)c(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XFQQKFNFMHVKGP-XMMPIXPASA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 (unknown origin)
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 573.68, ALogP 4.46, HBA 10, HBD 2, PSA 124.23, QED 0.42
Compound (SMILES): O=C1/C(=N/OCCc2ccccc2)[C@@H]2OCC=C3CN4CC[C@]56c7ccccc7N1[C@H]5[C@H]2[C@H]3C[C@H]46
InChIKey: AOUHSICIWMGARK-ICMABZSESA-N
Target: Glycine receptor subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23415
Assay: Antagonist activity at recombinant human glycine receptor alpha 1 expressed in human tsA201 cells assessed as inhibition of glycine-induced receptor activation after 30 mins by FLIPR membrane potential blue assay
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 467.57, ALogP 3.32, HBA 5, HBD 0, PSA 54.37, QED 0.39
Compound (SMILES): C[C@@H]1CN(C2COC2)CCN1c1ccc(Nc2cc(-c3ccnc(N4CCn5c(cc6c5CC(C)(C)C6)C4=O)c3CO)cn(C)c2=O)nc1
InChIKey: WNEODWDFDXWOLU-HSZRJFAPSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 664.81, ALogP 3.57, HBA 11, HBD 2, PSA 120.99, QED 0.31
Compound (SMILES): NCc1ccnc(Oc2cccc(C(=O)N3CCc4ccccc4C3)c2)c1
InChIKey: MAPGRQSVGRBDGP-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction of H2O2 production from oxidative deamination of DAP preincubated for 2 hrs followed by substrate addition in presence of 0.1% BSA measured every 2 mins for 1 hr by amplex red reagent-based fluorescence assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 359.43, ALogP 3.53, HBA 4, HBD 1, PSA 68.45, QED 0.77
Compound (SMILES): COc1cc(Nc2nn([C@H]3COCC[C@@H]3C#N)cc2C(N)=O)cc(F)n1
InChIKey: PRQMBGDYXWVEHE-SKDRFNHKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged recombinant human JAK3 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 360.35, ALogP 1.37, HBA 8, HBD 2, PSA 128.08, QED 0.77
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)[C@@H]3CC=CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: LGZMOIBKWSJFQT-LADGPHEKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 481.57, ALogP 3.58, HBA 6, HBD 2, PSA 108.83, QED 0.3
Compound (SMILES): CC(C)[C@]1(C(=O)O)CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c3c(N)nccn23)C1
InChIKey: BBBNOGAOTKAXSX-CLYVBNDRSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Btk Enzyme Activity Assay: BTK enzymatic activity was determined with the LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance energy transfer) assay. In this assay, the potency (IC50) of each compound was determined from an eleven point (1:3 serial dilution; final compound concentration range in assay from 1 μM to 0.017 nM) titration curve using the following outlined procedure. To each well of a black non-binding surface Corning 384-well microplate (Corning Catalog #3820), 5 nL of compound (2000 fold dilution in final assay volume of 10 μL) was dispensed, followed by the addition of 7.5 μL of 1× kinase buffer (50 mM Hepes 7.5, 10 mM MgCl2, 0.01% Brij-35, 1 mM EGTA, 0.05% BSA & 1 mM DTT) containing 5.09 pg/μL (66.67 pM) of BTK enzyme (recombinant protein from baculovirus-transfected Sf9 cells: full-length BTK, 6HIS-tag cleaved). Following a 60 minute compound & enzyme incubation, each reaction was initiated by the addition of 2.5 μL 1× kinase buffer containing 8 μM biotinylated A5 peptide (Biotin-EQEDEPEGDYFEWLE-NH2) (SEQ.ID.NO.: 1), and 100 μM ATP. The final reaction in each well of 10 μL consists of 50 pM hBTK, 2 μM biotin-A5-peptide, and 25 μM ATP. Phosphorylation reactions were allowed to proceed for 120 minutes. Reactions were immediately quenched by the addition of 20 uL of 1× quench buffer (15 mM EDTA, 25 mM Hepes 7.3, and 0.1% Triton X-100) containing detection reagents (0.626 nM of LANCE-Eu-W1024-anti-phosphoTyrosine antibody, PerkinElmer and 86.8 nM of Streptavidin-conjugated Dylight 650, Dyomics/ThermoFisher Scientific). After 60 minutes incubation with detection reagents, reaction plates were read on a PerkinElmer EnVision plate reader using standard TR-FRET protocol. Briefly, excitation of donor molecules (Eu-chelate:anti-phospho-antibody) with a laser light source at 337 nm produces energy that can be transferred to Dylight-650 acceptor molecules if this donor:acceptor pair is within close proximity Fluorescence intensity at both 665 nm (acceptor) and 615 nm (donor) are measured and a TR-FRET ratio calculated for each well (acceptor intensity/donor intensity). IC50 values were determined by 4 parameter robust fit of TR-FRET ratio values vs. (Log10)) compound concentrations.
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 552.56, ALogP 5.64, HBA 7, HBD 3, PSA 135.5, QED 0.28
Compound (SMILES): CCc1cc(O)ccc1-c1ccc2c(-c3nc4c([nH]3)CN(C)CC4)n[nH]c2c1
InChIKey: QDWOYBVROAQKIS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST tagged human recombinant JAK3 catalytic domain expressed in baculovirus using peptide substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by microfluidic assay
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 373.46, ALogP 3.88, HBA 4, HBD 3, PSA 80.83, QED 0.51
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2cccc(-c3c(C)cc(OCCCS(C)(=O)=O)cc3C)c2)s1
InChIKey: UVWVLVQOGNGGEO-QHCPKHFHSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo 4-AM dye based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.7, ALogP 6.01, HBA 6, HBD 1, PSA 89.9, QED 0.22
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CC(=O)N(c2ccc(S(C)(=O)=O)cn2)C3)ccc2c1COC2=O
InChIKey: AABBLHFMQYNECK-NRFANRHFSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in CHO cells by electrophysiology method
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 499.59, ALogP 2.02, HBA 8, HBD 1, PSA 117.11, QED 0.62
Compound (SMILES): CN1C(=O)[C@H]2CN(Cc3c2c2ccccc2n3Cc2ccc(C(=O)NO)cc2)C1=O
InChIKey: ZCAIUGLOTHAUQX-INIZCTEOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal GST-tagged HDAC2 expressed in baculovirus-infected insect cells using RHKK(Ac)AMC as substrate after 60 mins by fluorimeter
Measurement: Ki = 3195 nM (pChEMBL 5.5)
Descriptors: MW 404.43, ALogP 2.3, HBA 5, HBD 2, PSA 94.88, QED 0.52
Compound (SMILES): OC[C@H]1CCCN1Cc1ccc(COc2cccc(C3CCCCC3)c2)cc1
InChIKey: IDDPLMRULNJWFB-XMMPIXPASA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of SPHK2 (unknown origin) by FITC-based caliper assay
Measurement: IC50 < 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 379.54, ALogP 5.27, HBA 3, HBD 1, PSA 32.7, QED 0.71
Compound (SMILES): COc1ccc2cccc([C@H](CO)CNC(=O)CF)c2c1
InChIKey: UABQHOOBSITMAZ-LBPRGKRZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]mesulergine from human 5HT2C (VSV) receptor expressed in CHO cell membranes after 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.32, ALogP 2.01, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): CN(CCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: UUNTYTISUDJKHC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine chloride as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.35, ALogP 2.41, HBA 3, HBD 0, PSA 40.62, QED 0.8
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(C(=O)c4ccncc4)C3)c(N)c2c1C
InChIKey: CISKUOUBMUXVOX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Activity at human M2 receptor assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.45, ALogP 1.54, HBA 7, HBD 2, PSA 114.1, QED 0.71
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)ccc1N1CCN(C)CC1
InChIKey: VAZRMIYYNLWTFH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 3695 nM (pChEMBL 5.429999828338623)
Descriptors: MW 455.57, ALogP 4.64, HBA 5, HBD 3, PSA 89.18, QED 0.42