lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCN1CCCC2(COc3cc(OCc4c(Cl)cccc4Cl)ccc32)C1
InChIKey: CGLQYKZDFSJSJB-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: In Vitro Functional Activity (Agonism) on Human S1P3 Receptors: The CHO-human-S1P3-Aeqorin assay (CHO/Gα16/AEQ/h-S1P3) was established at Solvay Pharmaceuticals. The plasmid DNA coding for the S1P3 receptor (accession number in GenBank NM_005226 was purchased from UMR cDNA resource Centre (Rolla, Mo.). The pcDNA3.1/hS1P3 construct carrying the mitochondrially targeted apo-Aeqorin and Gal6 protein was transfected in CHO K1 cell-line.Human-S1P3-Aequorin cells express mitochondrial targeted apo-Aequorin. Cells have to be loaded with coelanterazine, in order to reconstitute active Aequorin. After binding of agonists to the human S1P3 receptor the intracellular calcium concentration increases and binding of calcium to the apo-Aequorin/coelenterazine complex leads to an oxidation reaction of coelenterazine, which results in the production of apo-Aequorin, coelenteramide, CO2 and light (□max 469 nm). This luminescent response is dependent on the agonist concentration. Luminescence is measured using the MicroBeta Jet (Perkin Elmer). Agonistic effects of compounds are expressed as pEC50. Compounds were tested at a 10 points half log concentration range, and 3 independent experiments were performed in single point's measurements.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 436.33, ALogP 4.77, HBA 4, HBD 1, PSA 59, QED 0.71
Compound (SMILES): CC1CCn2nc(C(=O)N3CCC3)c(-c3ccc(Cl)cc3)c2O1
InChIKey: MONOEYMRTNNARV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: cintillation Proximity Assay (SPA): The PDE4A3, PDE4B1, PDE4C1 and PDE4D3 assays use the Scintillation Proximity Assay (SPA) technology to measure the inhibition of human recombinant PDE4A3, PDE4B1, PDE4C1, and PDE4D3 enzyme activity by compounds in vitro. The PDE4A3, PDE4B1, PDE4C1, and PDE4D3 assays are run in parallel using identical parameters, except for the concentration of enzyme (80 pM PDE4A3, 40 pM PDE4B1, 40 pM PDE4C1 and 10 pM PDE4D3). The assays are performed in a 384-well format with 50 μL assay buffer (50 mM TRIS pH 7.5; 1.3 mM MgCl2; 0.01% Brij) containing enough PDE4A3, PDE4B1, PDE4C1, and PDE4D3 to convert 20% of substrate (1 μM cAMP consisting of 20 nM 3H-cAMP+980 μM cold cAMP) and a range of inhibitors. Reactions are incubated for 30 min at 25° C. The addition of 20 μL of 8 mg/mL yttrium silicate SPA beads (PerkinElmer) stops the reaction. The plates are sealed (TopSeal, PerkinElmer) and the beads are allowed to settle for 8 hrs, after which they are read on the TriLux MicroBeta overnight.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 331.8, ALogP 3.22, HBA 4, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): CC(C)c1cccc(Cl)c1COc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1
InChIKey: AKGCNZFINHQLOQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Functional Activity (Agonism) on Human S1P1 Receptors (Method B): The CHO-K1-Human S1P1-c-AMP assay was performed at Euroscreenfast, Brussels (Euroscreen, Human S1P1 coupling Gi/0, (Edg1) receptor, catalog n°: FAST-0197C, December 2009).Recombinant CHO-K1 cells expressing human S1P1, grown to mid-log Phase in culture media without antibiotics, detached, centrifuged and re-suspended. For agonist testing cells are mixed with compound and Forskolin and incubated at room temperature. Cells are lyses and cAMP concentration are estimated, according to the manufacturer specification, With the HTRF kit from CIS-BIO International (cat n°62AM2PEB).Agonistic effects of compounds are expressed as a percentage of the activity of the reference compound at its EC100 concentration, EC50 is calculated and results are reported as pEC50. Compounds were tested at a 10 points half log concentration range duplicated in 1 experiment.
Measurement: EC50 > 3162 nM (pChEMBL 5.5)
Descriptors: MW 443.97, ALogP 5.24, HBA 4, HBD 1, PSA 59, QED 0.63
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NCCc3cc(F)c(N4CC5CCC(C4)N5)cc3F)sc2n1
InChIKey: DNSMLYXUQYBSDA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 458.54, ALogP 2.77, HBA 7, HBD 3, PSA 96.17, QED 0.54
Compound (SMILES): Cc1cc(Cl)c(COc2ccc3c(c2)OCC32CCN(CCC(=O)O)CC2)c(Cl)c1
InChIKey: GKLUPUQLXHBSRR-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: In Vitro Functional Activity (Agonism) on Human S1P5 Receptors: The CHO-human-S1P5-Aeqorin assay was bought from Euroscreen, Brussels (Euroscreen, Technical dossier, Human Lysophospholid S1P5 (Edg8) receptor, DNA clone and CHO AequoScreen™ recombinant cell-line, catalog no: ES-593-A, September 2006). Human-S1P5-Aequorin cells express mitochondrial targeted apo-Aequorin. Cells have to be loaded with coelanterazine, in order to reconstitute active Aequorin. After binding of agonists to the human S1P5 receptor the intracellular calcium concentration increases and binding of calcium to the apo-Aequorin/coelenterazine complex leads to an oxidation reaction of coelenterazine, which results in the production of apo-Aequorin, coelenteramide, CO2 and light (□max 469 nm). This luminescent response is dependent on the agonist concentration. Luminescence is measured using the MicroBeta Jet (Perkin Elmer). Agonistic effects of compounds are expressed as pEC50. Compounds were tested at a 10 points half log concentration range, and 3 independent experiments were performed in single point's measurements.
Measurement: EC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 450.36, ALogP 5.08, HBA 4, HBD 1, PSA 59, QED 0.67
Compound (SMILES): O=C(O)CCN1CCC2(CC1)COc1cc(/C=C/c3c(Cl)cccc3Cl)ccc12
InChIKey: FQHROTZEXOIENC-GQCTYLIASA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: In Vitro Functional Activity (Agonism) on Human S1P3 Receptors: The CHO-human-S1P3-Aeqorin assay (CHO/Gα16/AEQ/h-S1P3) was established at Solvay Pharmaceuticals. The plasmid DNA coding for the S1P3 receptor (accession number in GenBank NM_005226 was purchased from UMR cDNA resource Centre (Rolla, Mo.). The pcDNA3.1/hS1P3 construct carrying the mitochondrially targeted apo-Aeqorin and Gal6 protein was transfected in CHO K1 cell-line.Human-S1P3-Aequorin cells express mitochondrial targeted apo-Aequorin. Cells have to be loaded with coelanterazine, in order to reconstitute active Aequorin. After binding of agonists to the human S1P3 receptor the intracellular calcium concentration increases and binding of calcium to the apo-Aequorin/coelenterazine complex leads to an oxidation reaction of coelenterazine, which results in the production of apo-Aequorin, coelenteramide, CO2 and light (□max 469 nm). This luminescent response is dependent on the agonist concentration. Luminescence is measured using the MicroBeta Jet (Perkin Elmer). Agonistic effects of compounds are expressed as pEC50. Compounds were tested at a 10 points half log concentration range, and 3 independent experiments were performed in single point's measurements.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 432.35, ALogP 5.36, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): CC(Nc1cc(NC(C)C2CC2)nc(-c2cccc(C(F)(F)F)n2)n1)C1CC1
InChIKey: MEKMADZCSPFPMP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: In Vitro Assays for IDH1m (R132H or R132C): The following describes the experimental procedures that can be used to obtain data on columns 3 and 6 of Table 4.A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme activity converting alpha-ketoglutarate to 2-hydroxyglutaric acid is measured using a NADPH depletion assay. In the assay the remaining cofactor is measured at the end of the reaction with the addition of a catalytic excess of diaphorase and resazurin, to generate a fluorescent signal in proportion to the amount of NADPH remaining. IDH1-R132 homodimer enzyme is diluted to 0.125 μg/ml in 40 μl of Assay Buffer (150 mM NaCl, 20 mM Tris-Cl pH 7.5, 10 mM MgCl2, 0.05% BSA, 2 mM b-mercaptoethanol); 1 μl of test compound dilution in DMSO is added and the mixture is incubated for 60 minutes at room temperature. The reaction is started with the addition of 10 μl of Substrate Mix (20 μl NADPH, 5 mM alpha-ketoglutarate, in Assay Buffer) and the mixture is incubated for 90 minutes at room temperature. The reaction is terminated with the addition of 25 μl of Detection Buffer (36 μg/ml diaphorase, 30 mM resazurin, in 1× Assay Buffer), and is incubated for 1 minute before reading on a SpectraMax platereader at Ex544/Em590.Compounds are assayed for their activity against IDH1 R132C following the same assay as above with the following modifications: Assay Buffer is (50 mM potassium phosphate, pH 6.5; 40 mM sodium carbonate, 5 mM MgCl2, 10% glycerol, 2 mM b-mercaptoethanol, and 0.03% BSA). The concentration of NADPH and alpha-ketoglutarate in the Substrate Buffer is 20 μM and 1 mM, respectively.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 391.44, ALogP 4.98, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): COc1cc2c(=O)n(C3CCCCC3)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: WNRXTALSWGUQLZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 377.44, ALogP 4.55, HBA 5, HBD 1, PSA 69.14, QED 0.53
Compound (SMILES): CC(O)CNc1nc(NCC(C)O)nc(-c2cccc(C(F)(F)F)n2)n1
InChIKey: QYMUDBQWLSGBAS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: In Vitro Assays for IDH1m (R132H or R132C): The following describes the experimental procedures that can be used to obtain data on columns 3 and 6 of Table 4.A test compound is prepared as 10 mM stock in DMSO and diluted to 50× final concentration in DMSO, for a 50 μl reaction mixture. IDH enzyme activity converting alpha-ketoglutarate to 2-hydroxyglutaric acid is measured using a NADPH depletion assay. In the assay the remaining cofactor is measured at the end of the reaction with the addition of a catalytic excess of diaphorase and resazurin, to generate a fluorescent signal in proportion to the amount of NADPH remaining. IDH1-R132 homodimer enzyme is diluted to 0.125 μg/ml in 40 μl of Assay Buffer (150 mM NaCl, 20 mM Tris-Cl pH 7.5, 10 mM MgCl2, 0.05% BSA, 2 mM b-mercaptoethanol); 1 μl of test compound dilution in DMSO is added and the mixture is incubated for 60 minutes at room temperature. The reaction is started with the addition of 10 μl of Substrate Mix (20 μl NADPH, 5 mM alpha-ketoglutarate, in Assay Buffer) and the mixture is incubated for 90 minutes at room temperature. The reaction is terminated with the addition of 25 μl of Detection Buffer (36 μg/ml diaphorase, 30 mM resazurin, in 1× Assay Buffer), and is incubated for 1 minute before reading on a SpectraMax platereader at Ex544/Em590.Compounds are assayed for their activity against IDH1 R132C following the same assay as above with the following modifications: Assay Buffer is (50 mM potassium phosphate, pH 6.5; 40 mM sodium carbonate, 5 mM MgCl2, 10% glycerol, 2 mM b-mercaptoethanol, and 0.03% BSA). The concentration of NADPH and alpha-ketoglutarate in the Substrate Buffer is 20 μM and 1 mM, respectively.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 372.35, ALogP 1.54, HBA 8, HBD 4, PSA 116.08, QED 0.58
Compound (SMILES): O=C(O)COc1ccc(OCCCOc2cccc(Cl)c2)cc1F
InChIKey: JCRGZSDZUGRKLP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in intracellular Ca2+ flux after 1 hr by Fluo4-AM dye based FLIPR assay
Measurement: EC50 = 8450 nM (pChEMBL 5.070000171661377)
Descriptors: MW 354.76, ALogP 3.79, HBA 4, HBD 1, PSA 64.99, QED 0.69
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)cc2CCc2ccc(F)cc2)c1
InChIKey: OYXGRLHUDVMFKK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Jarid1A Assay: The enzymatic assay of Jarid1A activity is based upon Time Resolved-Fluorescence Resonance Energy Transfer (TR-FRET) detection. The ability of test compounds to inhibit the activity of Jarid1A was determined in 384-well plate format under the following reaction conditions: 1 nM Jarid1A, 300 nM H3K4me3-biotin labeled peptide (Anaspec cat #64357), 2 μM alpha-ketoglutaric acid in assay buffer of 50 mM HEPES, pH7.3, 0.005% Brij35, 0.5 mM TCEP, 0.2 mg/ml BSA, 50 μM sodium L-ascorbate, and 2 μM ammonium iron(II) sulfate. Reaction product was determined quantitatively by TR-FRET after the addition of detection reagent Phycolink Streptavidin-allophycocyanin (Prozyme) and Europium-anti-mono- or di-methylated histone H3 lysine 4 (H3K4me1-2) antibody (PerkinElmer) in the presence of 5 mM EDTA in LANCE detection buffer (PerkinElmer) at a final concentration of 25 nM and 1 nM, respectively. The assay reaction was initiated by the following: 2 μl of the mixture of 900 nM H3K4me3-biotin labeled peptide and 6 μM alpha-ketoglutaric acid with 2 μl of 11-point serial diluted inhibitor in 3% DMSO was added to each well of plate, followed by the addition of 2 μl of 3 nM Jarid1A to initiate the reaction. The reaction mixture was incubated at room temperature for 30 minutes, and terminated by the addition of 6 μl of 5 mM EDTA in LANCE detection buffer containing 50 nM Phycolink Streptavidin-allophycocyanin and 2 nM Europium-anti-H3K4me1-2 antibody. Plates were read by EnVisionMultilabel Reader in TR-FRET mode (excitation at 320 nm, emission at 615 nm and 665 nm) after 1 hour incubation at room temperature. A ratio was calculated (665/615) for each well and fitted to determine inhibition constant (IC50).
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 435.43, ALogP 4.61, HBA 5, HBD 1, PSA 77.24, QED 0.44
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(C)=O)[C@H]1NC(C)=O
InChIKey: IOVLJLFEXFRWGR-RRFJBIMHSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: C4LRQ6
Assay: Inhibition of Influenza A virus A/Anhui/1/2005(H5N1) neuraminidase H274Y mutant using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 2075 nM (pChEMBL 5.679999828338623)
Descriptors: MW 326.39, ALogP 0.98, HBA 4, HBD 3, PSA 104.73, QED 0.65
Compound (SMILES): FC1(F)CCC(Nc2nc(Nc3ccnc(C(F)(F)F)c3)nc(-n3ccc(C(F)(F)F)n3)n2)C1
InChIKey: RACFSMUYWZWUMF-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H/R132C mutant in human HT1080 cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 494.35, ALogP 4.83, HBA 8, HBD 2, PSA 93.44, QED 0.49
Compound (SMILES): COc1ccc(NC(=O)c2cnc(C(F)(F)F)nc2N2CCOCC2)cc1OC
InChIKey: UCCHUTIXGGVYOM-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A (unknown origin) using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 412.37, ALogP 2.6, HBA 7, HBD 1, PSA 85.81, QED 0.81
Compound (SMILES): N#CC1(c2cc(Nc3nc(N[C@H]4CCC(F)(F)C4)nc(-c4cncc(C(F)(F)F)n4)n3)ccn2)CC1
InChIKey: XGRJPWINIPKAGC-ZDUSSCGKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of DH1 R132H mutant in human TS603 cells assessed as reduction in 2-HG formation incubated for 48 hrs by LC-MS method
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 503.44, ALogP 4.64, HBA 9, HBD 2, PSA 125.19, QED 0.46
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCN(CC)CC)cc2)n(CCC)c1=O
InChIKey: KVPIAIFOMOHNRM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]PSB-11 from human adenosine A3 receptor expressed in CHO cell membranes
Measurement: Ki = 508 nM (pChEMBL 6.289999961853027)
Descriptors: MW 567.74, ALogP 2.47, HBA 10, HBD 1, PSA 106.63, QED 0.3
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCc4c(F)cccc43)cn2)c1
InChIKey: VTBZXRRFAQZNQE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of recombinant human N-terminal His-tagged JMJD2A (1 to 350 residues) expressed in Escherichia coli using H3K9me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 323.33, ALogP 3.32, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): CCN(C)C(=O)c1ccc(-c2ccc3c(n2)Oc2ccccc2[C@@H]3C(C)(C)C(=O)Nc2nncs2)cc1F
InChIKey: DZBKAUMYTFPJIS-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor alpha in IL-1beta-stimulated human A549 cells assessed as inhibition of NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 6.89 nM (pChEMBL 8.15999984741211)
Descriptors: MW 531.61, ALogP 5.73, HBA 7, HBD 1, PSA 97.31, QED 0.34
Compound (SMILES): CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1
InChIKey: FECGNJPYVFEKOD-VMPITWQZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant C-terminal FLAG-tagged HDAC6 (unknown origin) using Ac-NH-GGK(Ac)-AMC as substrate measured after 180 mins by fluorescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 349.41, ALogP 1.31, HBA 6, HBD 2, PSA 91.64, QED 0.47
Compound (SMILES): Cn1cc(CCn2cnc(-c3cnn(C)c3)c2-c2ccc(C#N)cc2)cn1
InChIKey: RRZVGDGTWNQAPW-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Affinity Biochemical interaction (Isothermal titration calorimetry (ITC)) EUB0000192d BAZ2A
Measurement: Kd = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 357.42, ALogP 2.8, HBA 7, HBD 0, PSA 77.25, QED 0.55
Compound (SMILES): O=C(CN[C@@H]1CCNC1)N1CCC[C@H]1B(O)O
InChIKey: DVJAMEIQRSHVKC-BDAKNGLRSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2 (unknown origin)
Measurement: IC50 > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 241.1
Compound (SMILES): CN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: OFPIUVWAKQZUIM-QPIJBDHSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 372.47, ALogP 2.97, HBA 4, HBD 2, PSA 56.59, QED 0.64
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: VJZRDHMYGGAESZ-OAMVWWEKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 412.53, ALogP 3.75, HBA 4, HBD 2, PSA 56.59, QED 0.67
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(CC(F)(F)F)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: BFOHNXVBZSBXSR-QPIJBDHSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 804.6 nM (pChEMBL 6.090000152587891)
Descriptors: MW 440.47, ALogP 3.9, HBA 4, HBD 2, PSA 56.59, QED 0.6
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(C[C@H]4CCCO4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: LNQPYIWSUOJQBD-SEBISSJNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 88.98 nM (pChEMBL 7.050000190734863)
Descriptors: MW 442.56, ALogP 3.52, HBA 5, HBD 2, PSA 65.82, QED 0.64
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(Cc4ccco4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: WZAZEPLODMAZLF-HUWHEGBLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.932 nM (pChEMBL 8.710000038146973)
Descriptors: MW 438.53, ALogP 4.13, HBA 5, HBD 2, PSA 69.73, QED 0.49
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(CC(F)F)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: JWDRHVBIYDALBA-QKFIMVKGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 862.1 nM (pChEMBL 6.059999942779541)
Descriptors: MW 422.48, ALogP 3.6, HBA 4, HBD 2, PSA 56.59, QED 0.66
Compound (SMILES): CCOCCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: VJEFEWVQZLNZRK-HUWHEGBLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 116.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 444.58, ALogP 3.77, HBA 5, HBD 2, PSA 65.82, QED 0.59
Compound (SMILES): CCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: NBLUVCZCJORLAD-FHFFSXEHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 25.72 nM (pChEMBL 7.590000152587891)
Descriptors: MW 400.52, ALogP 3.75, HBA 4, HBD 2, PSA 56.59, QED 0.69
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(CCF)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: ZKJFTELOPPIOHR-PPEGHBKVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 59.16 nM (pChEMBL 7.230000019073486)
Descriptors: MW 404.49, ALogP 3.31, HBA 4, HBD 2, PSA 56.59, QED 0.69
Compound (SMILES): C[C@H](O)CN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: MAPAXBAKVFNWLC-RXKXBSHCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant mu opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 = 16.87 nM (pChEMBL 7.769999980926514)
Descriptors: MW 416.52, ALogP 2.72, HBA 5, HBD 3, PSA 76.82, QED 0.6
Compound (SMILES): CCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: NEBBAHYWOKJRAN-PPEGHBKVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in mouse whole brain membranes without cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 53.96 nM (pChEMBL 7.269999980926514)
Descriptors: MW 386.5, ALogP 3.36, HBA 4, HBD 2, PSA 56.59, QED 0.67
Compound (SMILES): Cl.Cl.OCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13
InChIKey: WGXAJZHODPFYCS-PPEGHBKVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 59.53 nM (pChEMBL 7.21999979019165)
Descriptors: MW 402.49, ALogP 2.33, HBA 5, HBD 3, PSA 76.82, QED 0.61
Compound (SMILES): CCOCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: JAVLILLMFNBGTC-OAMVWWEKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U-69593 from kappa opioid receptor in guinea pig cerebellum after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 36.73 nM (pChEMBL 7.429999828338623)
Descriptors: MW 430.55, ALogP 3.38, HBA 5, HBD 2, PSA 65.82, QED 0.62
Compound (SMILES): Cl.Cl.Oc1ccc2c(c1)[C@]13CCN(C[C@@H]4CCCO4)[C@H](C2)[C@]1(O)Cc1cc2ccccc2nc1C3
InChIKey: LNQPYIWSUOJQBD-WILDSTOVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.351 nM (pChEMBL 8.869999885559082)
Descriptors: MW 442.56, ALogP 3.52, HBA 5, HBD 2, PSA 65.82, QED 0.64
Compound (SMILES): C[C@@H](O)CN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: MAPAXBAKVFNWLC-MVSSEZNBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human recombinant delta opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 = 6.644 nM (pChEMBL 8.180000305175781)
Descriptors: MW 416.52, ALogP 2.72, HBA 5, HBD 3, PSA 76.82, QED 0.6
Compound (SMILES): COc1ccc(O)c(C(C)(C)C)c1.COc1ccc(O)cc1C(C)(C)C
InChIKey: CZBZUDVBLSSABA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 360.49
Compound (SMILES): Cc1cc(=O)n2nc(-c3ccc(C(C)(C)C)cc3)cc2[nH]1
InChIKey: LLCOPNLHEVOYFS-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 281.36, ALogP 3.3, HBA 3, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): Cc1ccc2c(c1)sc1nncn12
InChIKey: HRBVAEOOKCYONQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of N-terminal MBP tagged/C-terminal PARP15 (unknown origin) expressed in Escherichia coli in presence of NAD+
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 189.24, ALogP 2.25, HBA 4, HBD 0, PSA 30.19, QED 0.54
Compound (SMILES): N=C1OC(c2ccccc2)C(O)=C1O
InChIKey: GYGWXJUBOCGYDM-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 15811.4 nM (pChEMBL 4.800000190734863)
Descriptors: MW 191.19, ALogP 2.06, HBA 4, HBD 3, PSA 73.54, QED 0.64
Compound (SMILES): CO[C@@H](C)Cn1c(=O)n(C)c2cnc3ccc(-c4cncc(C(C)(C)O)c4)cc3c21
InChIKey: ACCFLVVUVBJNGT-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 23.8 nM (pChEMBL 7.619999885559082)
Descriptors: MW 406.49, ALogP 3.21, HBA 7, HBD 1, PSA 82.17, QED 0.55
Compound (SMILES): CN1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: GMPZPHGHNDMRKL-RZDIXWSQSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of [3H]AVP from human Vasopressin V2 receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 409.92, ALogP 4.37, HBA 6, HBD 0, PSA 56.07, QED 0.64
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2nnn3Cc2cccc(CO[C@H]3CCOC3)n2)o1
InChIKey: KURQKNMKCGYWRJ-HNNXBMFYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-ZM241385 from human adenosine 2B receptor expressed in HEK-293 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 3975 nM (pChEMBL 5.400000095367432)
Descriptors: MW 407.43, ALogP 2.12, HBA 10, HBD 1, PSA 127, QED 0.51
Compound (SMILES): CC(O)c1cc(C(=O)N[C@@H](C)Cn2ccc(-c3ccc(C#N)c(Cl)c3)n2)n[nH]1
InChIKey: BLIJXOOIHRSQRB-PXYINDEMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor W742C mutant in human HEK293T cells cotransfected with MMTV-luc and renilla plasmid incubated for 24 hrs by Dual luciferase assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 398.85, ALogP 2.67, HBA 6, HBD 3, PSA 119.62, QED 0.59
Compound (SMILES): COCCNCCc1cccc(Nc2ncc3c(n2)-c2ccccc2[C@H](c2ccccc2F)C3)c1
InChIKey: KPJDVVCDVBFRMU-AREMUKBSSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant N-terminal GST tagged FGFR3 (436 to 806 residues) (unknown origin) expressed in Sf21 cells using biotinylated PYK2 peptide (biotin-AGAGSIESDIYAEIPDETC-NH2) as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 468.58, ALogP 5.49, HBA 5, HBD 2, PSA 59.07, QED 0.32
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1
InChIKey: HNFMVVHMKGFCMB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 432.53, ALogP 5.07, HBA 6, HBD 2, PSA 95.64, QED 0.41
Compound (SMILES): Cc1cc2cc(Oc3ccnc(Nc4cccc(CS(=O)(=O)NCCN(C)C)c4)n3)ccc2[nH]1
InChIKey: TTZSNFLLYPYKIL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 480.59, ALogP 3.78, HBA 7, HBD 3, PSA 112.24, QED 0.32
Compound (SMILES): O=C1c2c(O)c(=O)ccn2N([C@@H]2c3ccccc3SCc3c2ccc(F)c3F)[C@@H]2COCCN12
InChIKey: FIDLLEYNNRGVFR-CTNGQTDRSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 23999.9 nM (pChEMBL 4.619999885559082)
Descriptors: MW 483.5, ALogP 2.98, HBA 7, HBD 1, PSA 75.01, QED 0.57
Compound (SMILES): CN(C)CC1CCOC1(c1ccccc1)c1ccccc1
InChIKey: BOTHKNZTGGXFEQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to muscarinic acetylcholine receptor M2 (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 281.4, ALogP 3.53, HBA 2, HBD 0, PSA 12.47, QED 0.85
Compound (SMILES): Cc1noc(-c2ccc(-c3ccc(C4(C(=O)O)CC4)cc3)cc2)c1NC(=O)O[C@H](C)c1ccccc1
InChIKey: GQBRZBHEPUQRPL-LJQANCHMSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 482.54, ALogP 6.74, HBA 5, HBD 2, PSA 101.66, QED 0.3
Compound (SMILES): C[C@@H]1CN(c2ccc(F)cc2C(F)(F)F)CCN1S(=O)(=O)c1cccc([C@@](C)(O)C(F)(F)F)c1
InChIKey: ZWASRJHIEFYJGL-BFUOFWGJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16232
Assay: Inhibition of rat 11beta-HSD1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 514.46, ALogP 4.51, HBA 4, HBD 1, PSA 60.85, QED 0.61
Compound (SMILES): C[C@@H]1CN(Cc2ncccn2)C[C@H]1c1cn2c(C3CCOCC3)ncc2c(=O)[nH]1
InChIKey: GWGNPYYVGANHRJ-GDBMZVCRSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P54750
Assay: PDE1 Inhibition Assay: PDE1 assays were performed as follows: the assays was performed in 60 μL samples containing a fixed amount of the PDE1 enzym1 (sufficient to convert 20-25% of the cyclic nucleotide substrate), a buffer (50 mM HEPES pH 7.6; 10 mM MgCl2; 0.02% Tween20), 0.1 mg/ml BSA, 15 nM tritium labelled cAMP and varying amounts of inhibitors. Reactions were initiated by addition of the cyclic nucleotide substrate, and reactions were allowed to proceed for 1 h at room temperature before being terminated through mixing with 20 μL (0.2 mg) yttrium silicate SPA beads (PerkinElmer). The beads were allowed to settle for 1 h in the dark before the plates were counted in a Wallac 1450 Microbeta counter. The measured signals were converted to activity relative to an uninhibited control (100%) and IC50 values were calculated using XlFit (model 205, IDBS).
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 394.48, ALogP 1.94, HBA 7, HBD 1, PSA 88.41, QED 0.73
Compound (SMILES): Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2CCN=C12
InChIKey: VLULRUCCHYVXOH-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate incubated for 5 to 45 mins in presence of NADPH by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.5, ALogP 3.17, HBA 4, HBD 0, PSA 39.15, QED 0.81
Compound (SMILES): N=C(N)c1ccc2nc(-c3cc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)[nH]c2c1
InChIKey: WDJHHCAKBRKCLW-IBGZPJMESA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA4 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 882.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 596.58, ALogP 0.83, HBA 9, HBD 9, PSA 282.87, QED 0.09
Compound (SMILES): C[C@@H](C(N)=O)[C@H](N)c1nc2ccc(C(C)(C)C)cc2[nH]1
InChIKey: APWZIFIAVVFPNT-PELKAZGASA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Inhibition of Kv1.1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 274.37, ALogP 1.98, HBA 3, HBD 3, PSA 97.79, QED 0.8
Compound (SMILES): O=C(CN1CCOCC1)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1
InChIKey: LNXDUSQEXVQFGP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Determination of Ki Value at Human and Rat Histamin-3 Receptor: Histamine-3 membranes were prepared from recombinant CHO-k1 cells expressing human histamine-3 receptor or rat histamine-3 receptor. Radioligand (RS)-α-Methylhistamine [ring-1,2-3H] was purchased from American Radiolabeled chemicals (ARC) (Cat No. ART 1342). The final ligand concentration was 3 nM; non-specific determinant was Methyl histamine (100 μM) and histamine-3membrane (60 μg/well). Methyl histamine was used as a positive control. Reactions were carried out in binding buffer 50 mMTris-HCl (pH 7.4) buffer containing 5 mM MgCl2 for 60 minutes at 25° C. Incubation was stopped by rapid filtration followed by four washes of the binding mixture using 96 well harvest plate (Millipore Cat no. MSFCNXB50) pre coated with 0.5% polyethyleneimine. The plate was dried and the bound radioactivity collected on the filters was determined by scintillation counting using MicroBetaTriLux. Nonspecific binding was deducted from each data point. Radio ligand binding in the presence of non-labeled compound was expressed as a percent of the total binding and plotted against the log concentration of the compound.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.5, ALogP 2.35, HBA 5, HBD 1, PSA 54.04, QED 0.83
Compound (SMILES): Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O
InChIKey: YXFNPRHZMOGREC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 367.45, ALogP 3.61, HBA 4, HBD 2, PSA 106.17, QED 0.84
Compound (SMILES): CC[N+]1(C)[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12
InChIKey: NVOYVOBDTVTBDX-AGUVMIOSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.42, ALogP 1.45, HBA 4, HBD 1, PSA 59.06, QED 0.5
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4cccc(F)c4)nn3)[C@H]2O)[C@H](O)[C@@H](n2cc(-c3cccc(F)c3)nn2)[C@H]1O
InChIKey: YGIDGBAHDZEYMT-MQFIMZJJSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of human Gal3-induced chemotaxis using human monocyte incubated for 4 hrs by calcein-AM dye based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 648.65, ALogP -0.12, HBA 15, HBD 6, PSA 201.26, QED 0.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: XIEWFECSPPTVQN-KMIMAYJXSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 926.09, ALogP -1.91, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): CCNC(=O)c1cc2c(-c3cc(C(C)(C)O)ccc3Oc3c(C)cc(F)cc3C)cn(C)c(=O)c2[nH]1
InChIKey: OEDSFMUSNZDJFD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Inhibition of C-terminal His6-tagged BRD2 BD2 (unknown origin) using H-YSGRGK(Ac)GGK(Ac)GLGK(Ac)-GGAK(Ac)RHRK-Biotin-OH as substrate incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 491.56, ALogP 5.06, HBA 5, HBD 3, PSA 96.35, QED 0.35
Compound (SMILES): Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: KGERZPVQIRYWRK-GDLZYMKVSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 495.63, ALogP 5.54, HBA 7, HBD 1, PSA 77.99, QED 0.35
Compound (SMILES): COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12
InChIKey: HPODOLXTMDHLLC-QGZVFWFLSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant in PRC2 complex (unknown origin) using RKQLATKAARK(Me3)SAPATGGVKKP-NH2 peptide substrate preincubated for 30 mins followed by addition of [3H]-SAM measured after 2 hrs by Topcount scintillation proximity assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 518.58, ALogP 4.72, HBA 5, HBD 2, PSA 79.36, QED 0.47
Compound (SMILES): COc1ccc([C@@H](O)[C@H](NC(=O)[C@H](C)NC(=O)CN2CCOCC2)C(=O)N[C@@H](CC2=CCCC2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: GHYOCDFICYLMRF-UTIIJYGPSA-N
Target: Proteasome subunit beta type-10 (SINGLE PROTEIN), Homo sapiens
UniProt: P40306
Assay: Inhibition of 20S proteasome beta 2i (unknown origin) after 1 hr by fluorescence based assay
Measurement: IC50 = 0.131 nM (pChEMBL 9.880000114440918)
Descriptors: MW 586.69, ALogP 0.39, HBA 9, HBD 4, PSA 158.83, QED 0.18
Compound (SMILES): Cn1cc(Nc2nccc(N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1
InChIKey: BUWBRTXGQRBBHG-MJBXVCDLSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Caliper Enzyme Assay: 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 = 6494 nM (pChEMBL 5.190000057220459)
Descriptors: MW 389.41, ALogP 1.79, HBA 7, HBD 1, PSA 79.18, QED 0.86
Compound (SMILES): Cc1c2c(nn1C)CSCc1cc(n(C)n1)CSc1cc(c3ccccc3c1)OCCCc1c(C(=O)O)n(C)c3c-2c(Cl)ccc13
InChIKey: KBQCEQAXHPIRTF-UHFFFAOYSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of N-terminal His6-tagged Bfl-1 (1 to 151 residues) (unknown origin) expressed in Escherichia coli using Fluor 647-labeled BAK peptide WIAQELRRIGDEFN as substrate incubated for 120 to 180 mins by TR-FRET assay
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 672.28, ALogP 8.18, HBA 9, HBD 1, PSA 87.1, QED 0.19
Compound (SMILES): C=CC(=O)Nc1cccc(-c2cccc3cnc(Nc4ccc(N5CCN(CCO)CC5)c(F)c4F)nc23)c1
InChIKey: IDRGFNPZDVBSSE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: In vitro assay: The compound of Formula I binds to a kinase selected from the group consisting of EGFR, EGFR L858R, EGFR T790M, EGFR del E746-A750, or EGFR L858R/T790M mutant, Her2, Her4, Fak, FGFR1, FGFR2, FGFR3, FGFR4, Btk, Met, Pim1, Pim2, Pim3, Pyk2, KDR, Src and Ret, and any mutated versions thereof with a Kd which is lower than 50 μM, 25 μM, 10 μM, 5 μM, or 1 μM as measured in an in vitro assay. In some embodiments, the compound of Formula I binds to a kinase selected from the group consisting of Btk, KDR, EGFR, EGFR L858R, EGFR T790M or EGFR L858R/T790M mutant with a Kd which is lower than 50 μM, 25 μM, 10 μM, 5 μM, or 1 μM as measured in an in vitro assay. For example, the compound of Formula I binds to a kinase which is EGFR, EGFR L858R, EGFR T790M, EGFR del E746-A750, EGFR L858R/T790M mutant with a Kd which is lower than 50 μM, 25 μM, 10 μM, 5 μM, or 1 μM as measured in an in vitro assay.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 530.58, ALogP 4.56, HBA 7, HBD 3, PSA 93.62, QED 0.29
Compound (SMILES): CC(C)c1cnn2c(NCc3ccccc3)cc(NC[C@H]3CCNC[C@@H]3O)nc12
InChIKey: YCVGLKWJKIKVBI-MJGOQNOKSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Competitive reversible inhibition of CDK6 (unknown origin)
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 394.52, ALogP 2.85, HBA 7, HBD 4, PSA 86.51, QED 0.49
Compound (SMILES): CCC[C@H](C)Oc1nc(N)c2[nH]c(=O)n(CCCCCN3CCCCC3)c2n1
InChIKey: LFMPVTVPXHNXOT-HNNXBMFYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human whole blood assessed as induction of IFNalpha production after 20 hrs by electrochemiluminescence assay
Measurement: EC50 = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 390.53, ALogP 2.93, HBA 7, HBD 2, PSA 102.06, QED 0.6
Compound (SMILES): C[C@H]1CN(C(=O)CC#N)[C@]12CCN(c1ncnc3[nH]ccc13)C2
InChIKey: LOWWYYZBZNSPDT-ZBEGNZNMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-23 induced STAT3 phosphorylation in human PBMC preincubated with compound for 30 mins followed by IL-23 stimulation and measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 310.36, ALogP 1.3, HBA 5, HBD 1, PSA 88.91, QED 0.9
Compound (SMILES): CCNCCc1ccc(CN(CC)c2cc(OC)ccc2[C@@H]2CCc3cc(O)ccc3C2)cc1
InChIKey: SIFNOOUKXBRGGB-AREMUKBSSA-N
Target: G-protein coupled estrogen receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99527
Assay: Estrogen Receptor (ER) Degradation Assay: A screening strategy was implemented utilizing an In-Cell Western assay to measure their ability to degrade the estrogen receptor in vitro. MCF7 cells, which are estrogen receptor positive, were plated at a cell density of 3.5E-05 cells/mL into black walled clear bottom 96-well plates. Cells were incubated in phenol red free Dulbecco's Modified Eagle Media (DMEM) supplemented with 8% charcoal-stripped fetal bovine calf serum for 24 hours in a humidified 37° C. incubator. Concentrated stock compounds were diluted to 10× in complete media. Compounds were added to the plated cells in a dose-dependent manner ranging from 1E-12 to 1E-05 M and incubated for an additional 24 hours at 37° C. Culture medium was removed from the culture plates by gentle inversion. Cells were fixed in 4% paraformaldehyde in 1× phosphate buffered saline-calcium magnesium free (PBS-CMF) for 15 minutes at room temperature, washed 3 times for 5 minutes each in 1×PBS-CMF. Cells were permeabilized in immunofluorescence (IF) blocking buffer (Cell Signaling #12411) containing 0.3% Triton X100. Cells were washed 3 times for 5 minutes each in 1×PBS-CMF and incubated in estrogen receptor α (D6R2W) rabbit primary antibody (Cell Signaling #13258) diluted 1:300 in IF antibody dilution buffer (Cell Signaling #12378). Cells were washed 3 times for 5 minutes each in 1×PBS-CMF and stained with goat anti-rabbit (Biotium #CF770) secondary antibody diluted 1:2000 in IF antibody dilution buffer and normalizing stain CellTag 700 diluted 1:500 (Licor #926-41090). ER protein expression was assessed by the Licor Odyssey CLx imaging system using Image Studio v5.2. Data is processed utilizing GraphPad Prism 7 by subtracting background from the vehicle and setting the vehicle to 100% ER activity, followed by comparing treated samples to vehicle.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 458.65, ALogP 5.85, HBA 4, HBD 2, PSA 44.73, QED 0.37
Compound (SMILES): CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21
InChIKey: HCDMJFOHIXMBOV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 487.51, ALogP 3.66, HBA 6, HBD 1, PSA 83.16, QED 0.57
Compound (SMILES): Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cnccn5)n4)c3)cc(C(F)(F)F)c2)cn1
InChIKey: DUPWHXBITIZIKZ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.51, ALogP 5.75, HBA 8, HBD 2, PSA 110.51, QED 0.29