lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccccc1Nc1c(N)sc2ccccc12
InChIKey: MBAGOXQKJQFSEO-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: In-vitro IDO1 Enzyme (Indoleamine 2,3-dioxygenase) Assay: Human indoleamine 2,3-dioxygenasel (hIDO1) catalyzes the oxidative cleavage of the pyrrole ring of the indole nucleus of tryptophan to yield N-formylkynurenine which can be converted to kynurenine (KYN) by deformylation. hIDO1 with an N-terminal His tag, expressed and purified from E. coli cells was procured from either Enzo LifeScienccs, NY, USA). Unless otherwise stated, all materials were procured from Sigma Aldrich, Mo., USA.The assay monitoring the conversion of L-tryptophan to KYN was carried out as follows. hIDO1 (10 nM) was incubated with tryptophan (30 μM) in the presence of ascorbic acid (20 mM), methylene blue (10 μM) and catalase (100 μg/mL) in potassium phosphate buffer (50 mM; pH 6.5) at 37C for 30 min. The reaction was terminated with 30% trichloroacetic acid (TCA) and further incubated at 65C for 15 min to fully convert N-formylkynurenine to KYN. The reaction mixture was then centrifuged to remove sediments and the KYN in the supernatant was estimated by UV-visible absorption spectroscopy at 360 nm using a Waters HPLC system fitted with a C-18 column or by LC/MS/MS. See, Sono, 1980, J. Biol. Chem., 255:1339-1345, which is herein incorporated by reference.Percent inhibition at each concentration of test compounds was determined by estimating the decrease in KYN with reference to the reaction control with 1% DMSO vehicle. Data were analyzed using nonlinear regression to generate IC50 values using Graph Pad Prism 5.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 268.38, ALogP 4.79, HBA 3, HBD 2, PSA 38.05, QED 0.72
Compound (SMILES): O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(CC2CC2)CC1
InChIKey: XAYGBKHKBBXDAK-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Allosteric activation of wild type N-terminal His6-fused pyruvate kinase-R (unknown origin) expressed in Escherichia coli BL21 incubated for 30 mins by spectrophotometric method
Measurement: AC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 450.56, ALogP 3.2, HBA 5, HBD 1, PSA 82.61, QED 0.62
Compound (SMILES): Nc1sc2c(Br)cccc2c1Nc1ccc(F)c(Cl)c1
InChIKey: KUROXXWSPWQYSA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: In-vitro IDO1 Enzyme (Indoleamine 2,3-dioxygenase) Assay: Human indoleamine 2,3-dioxygenasel (hIDO1) catalyzes the oxidative cleavage of the pyrrole ring of the indole nucleus of tryptophan to yield N-formylkynurenine which can be converted to kynurenine (KYN) by deformylation. hIDO1 with an N-terminal His tag, expressed and purified from E. coli cells was procured from either Enzo LifeScienccs, NY, USA). Unless otherwise stated, all materials were procured from Sigma Aldrich, Mo., USA.The assay monitoring the conversion of L-tryptophan to KYN was carried out as follows. hIDO1 (10 nM) was incubated with tryptophan (30 μM) in the presence of ascorbic acid (20 mM), methylene blue (10 μM) and catalase (100 μg/mL) in potassium phosphate buffer (50 mM; pH 6.5) at 37C for 30 min. The reaction was terminated with 30% trichloroacetic acid (TCA) and further incubated at 65C for 15 min to fully convert N-formylkynurenine to KYN. The reaction mixture was then centrifuged to remove sediments and the KYN in the supernatant was estimated by UV-visible absorption spectroscopy at 360 nm using a Waters HPLC system fitted with a C-18 column or by LC/MS/MS. See, Sono, 1980, J. Biol. Chem., 255:1339-1345, which is herein incorporated by reference.Percent inhibition at each concentration of test compounds was determined by estimating the decrease in KYN with reference to the reaction control with 1% DMSO vehicle. Data were analyzed using nonlinear regression to generate IC50 values using Graph Pad Prism 5.
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 371.66, ALogP 5.78, HBA 3, HBD 2, PSA 38.05, QED 0.6
Compound (SMILES): CCC(C)(C)c1ccc(OCCCCCN2CCCC(C)C2)cc1
InChIKey: NABGTSWKHZDURR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence-based Amplex Red MAO assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 331.54, ALogP 5.66, HBA 2, HBD 0, PSA 12.47, QED 0.54
Compound (SMILES): O=C(O)CCN1CCCC2(COc3cc(OCc4c(Cl)cccc4Cl)ccc32)C1
InChIKey: CGLQYKZDFSJSJB-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 = 79.4 nM (pChEMBL 7.099999904632568)
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 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
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 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 331.8, ALogP 3.22, HBA 4, HBD 0, PSA 47.36, QED 0.85
Compound (SMILES): Fc1ccc2c(c1)[I+]c1ccccc1-2
InChIKey: YOINSLVIAOMBRI-UHFFFAOYSA-N
Target: G-protein coupled receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P46089
Assay: Agonist activity at human GPR3 expressed in HEK293 cells assessed as increase in cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 297.09, ALogP -0.07, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): COC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)[C@@H](NC(=O)OC)C(C)(C)C)OC(=O)[C@@H](N)C(C)C)C(C)(C)C
InChIKey: VDBKOOGLFKOROO-YQYWCZHNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease activity
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 804, ALogP 4.75, HBA 11, HBD 5, PSA 203.31, QED 0.07
Compound (SMILES): CC(C)c1cccc(Cl)c1COc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1
InChIKey: AKGCNZFINHQLOQ-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 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 443.97, ALogP 5.24, HBA 4, HBD 1, PSA 59, QED 0.63
Compound (SMILES): CN(c1ccccc1)c1c(N)sc2ccccc12
InChIKey: LBHWESAVKFVAHS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: In-vitro IDO1 Enzyme (Indoleamine 2,3-dioxygenase) Assay: Human indoleamine 2,3-dioxygenasel (hIDO1) catalyzes the oxidative cleavage of the pyrrole ring of the indole nucleus of tryptophan to yield N-formylkynurenine which can be converted to kynurenine (KYN) by deformylation. hIDO1 with an N-terminal His tag, expressed and purified from E. coli cells was procured from either Enzo LifeScienccs, NY, USA). Unless otherwise stated, all materials were procured from Sigma Aldrich, Mo., USA.The assay monitoring the conversion of L-tryptophan to KYN was carried out as follows. hIDO1 (10 nM) was incubated with tryptophan (30 μM) in the presence of ascorbic acid (20 mM), methylene blue (10 μM) and catalase (100 μg/mL) in potassium phosphate buffer (50 mM; pH 6.5) at 37C for 30 min. The reaction was terminated with 30% trichloroacetic acid (TCA) and further incubated at 65C for 15 min to fully convert N-formylkynurenine to KYN. The reaction mixture was then centrifuged to remove sediments and the KYN in the supernatant was estimated by UV-visible absorption spectroscopy at 360 nm using a Waters HPLC system fitted with a C-18 column or by LC/MS/MS. See, Sono, 1980, J. Biol. Chem., 255:1339-1345, which is herein incorporated by reference.Percent inhibition at each concentration of test compounds was determined by estimating the decrease in KYN with reference to the reaction control with 1% DMSO vehicle. Data were analyzed using nonlinear regression to generate IC50 values using Graph Pad Prism 5.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 254.36, ALogP 4.25, HBA 3, HBD 1, PSA 29.26, QED 0.74
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: Biochemical Assay: USP25: The assay was performed in a final volume of 9 μL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 μM filtered. Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 μM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub-Rh110 Ubiquitin-Rhodamine 110, R&D Systems # U-555) concentration was 25 nM with [Ub-Rh110]<<Km. 3 μL of 2× enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 μL of 2×Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 μL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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 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 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 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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 432.35, ALogP 5.36, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): O=C(Nc1cc(C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc(C(=O)Nc2ccc(S(=O)(=O)O)cc2)c1)Nc1cc(C(=O)Nc2ccc(S(=O)(=O)O)cc2)cc(C(=O)Nc2ccc(S(=O)(=O)O)cc2)c1
InChIKey: XLJCHJYKCSKQLL-UHFFFAOYSA-N
Target: Metalloproteinase inhibitor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35625
Assay: Binding affinity to FLAG-tagged human TIMP3 expressed in HEK293 cells assessed as dissociation constant
Measurement: Kd = 6.88 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1009
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: 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 = 100 nM (pChEMBL 7)
Descriptors: MW 391.44, ALogP 4.98, HBA 5, HBD 2, PSA 62.73, QED 0.7
Compound (SMILES): COc1cc2oc(C(=O)NCC3CCN(Cc4ccccc4)CC3)cc(=O)c2cc1OC
InChIKey: HLYHYHXLXCHNNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition and measured for 5 mins by Ellman's method
Measurement: IC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 436.51, ALogP 3.45, HBA 6, HBD 1, PSA 81.01, QED 0.61
Compound (SMILES): CCOc1ccc(Nc2nn3c(=O)cc(C(F)(F)F)nc3s2)cc1
InChIKey: KLZTXKRHTGXSOD-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP expressed in COS7 cells preincubated for 5 to 7 mins followed by CDP-star substrate addition measured after 15 to 20 mins by luminescence assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 356.33, ALogP 3.31, HBA 7, HBD 1, PSA 68.52, QED 0.78
Compound (SMILES): COc1cc2c(=O)n(C3CCCCC3)c3c4cc[nH]c4ncc3c2cc1OC
InChIKey: WNRXTALSWGUQLZ-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method
Measurement: IC50 = 1.93 nM (pChEMBL 8.710000038146973)
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: Inhibition of DH1 R132C mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 90 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 372.35, ALogP 1.54, HBA 8, HBD 4, PSA 116.08, QED 0.58
Compound (SMILES): N#Cc1c(N)n(CC2CC2)c2ccc(Oc3ccc(NC(=O)CN)cc3)cc12
InChIKey: MLJKHSWYZHQWGO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of full-length DOT1L (unknown origin) using HeLa oligonucleosome as substrate preincubated for 15 mins followed by substrate addition measured after 45 mins in presence of SAM by MTaseGlo assay
Measurement: IC50 = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 375.43, ALogP 3.19, HBA 6, HBD 3, PSA 119.09, QED 0.61
Compound (SMILES): CCN1CCN(CCCNC(=O)COc2ccc(-c3ccccc3)cc2)CC1
InChIKey: ROYSJTCXIAEDDB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant Anopheles gambiae AChE1 expressed in sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 381.52, ALogP 2.88, HBA 4, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): O=C(Nc1ccc(OCC(F)(F)F)nc1)[C@@H](c1ccccc1)N1CCN(C(=O)c2cc(F)cnc2Cl)CC1
InChIKey: UWXYMPUFJVJRED-OAQYLSRUSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 expressed in HEK293 cells at -50 mV holding potential after 3 to 5 mins by PatchXpress 7000A electrophysiology method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 551.93, ALogP 4.35, HBA 6, HBD 1, PSA 87.66, QED 0.35
Compound (SMILES): CC(C)CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
InChIKey: HOERPSMDTOWVHO-RFCPQYNYSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 333.34, ALogP -2.04, HBA 7, HBD 6, PSA 156.55, QED 0.31
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)c2ccco2)CC12CC2
InChIKey: CUDWPBVJWSJYCS-AWEZNQCLSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC as substrate after 40 mins in presence of [gamma-33P-ATP] by scintillation counting method
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 337.38, ALogP 2.29, HBA 5, HBD 1, PSA 78.26, QED 0.79
Compound (SMILES): COc1ccc(C(=O)c2cn(CC3CCOCC3)c3ccc(OCC(=O)O)cc23)cc1
InChIKey: NQIWYFWYFDTCAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from N-terminal HA-tagged human CB1 receptor expressed in HEK293 cell membranes after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.47, ALogP 3.77, HBA 6, HBD 1, PSA 86.99, QED 0.56
Compound (SMILES): Cc1cc(CN2CCC3(CC2)CC(=O)N(c2ccc(C(=O)O)cc2)C3)cc(C)c1-c1ccc(F)cc1
InChIKey: PVNVBPIMTIFJPG-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at human SSR5 expressed in CHOK1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 15 mins followed by forskolin addition measured after 1 hr by LANCE assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 486.59, ALogP 5.83, HBA 3, HBD 1, PSA 60.85, QED 0.49
Compound (SMILES): O=C(O)COc1ccc(OCCCOc2cccc(Cl)c2)cc1F
InChIKey: JCRGZSDZUGRKLP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human GAL4 fused PPARgamma-LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 3170 nM (pChEMBL 5.5)
Descriptors: MW 354.76, ALogP 3.79, HBA 4, HBD 1, PSA 64.99, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc3ccccc3c2)CC1
InChIKey: XMKZSIOUEOJJFO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin uptake at human SERT expressed in HEK293 cells after 15 to 20 mins by microbeta scintillation counting method
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 376.5, ALogP 4.44, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): CC1(C)CC=C(c2cc(CN3CCN(CCO)CC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1.O=C(O)C(F)(F)F
InChIKey: MUGZHTRRXPMXJL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of c-fms in mouse bone marrow macrophages assessed as reduction in recombinant mouse CSF-1-driven cell proliferation by measuring bromodeoxyuridine incorporation incubated for 30 hrs by ELISA
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 462.6, ALogP 3.24, HBA 6, HBD 3, PSA 108.28, QED 0.58
Compound (SMILES): CN1CCN(CC(=O)Nc2cc3c(cc2N2CCCCC2)n(C)c(=O)c(=O)n3C)CC1
InChIKey: FZSNADJVXNZZIK-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of recombinant human His-tagged BRPF1 using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate after 30 mins by AlphaScreen assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 428.54, ALogP 0.41, HBA 8, HBD 1, PSA 82.82, QED 0.71
Compound (SMILES): Cc1cccc2cc(-c3ccc(Br)cc3)oc12
InChIKey: LOPVAETYCUIYLJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells assessed as reduction in H2O2 production using p-tyramine as substrate pretreated for 15 mins followed by substrate addition and measured over 15 mins by Amplex red reagent based fluorimetric assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 287.16, ALogP 5.17, HBA 1, HBD 0, PSA 13.14, QED 0.6
Compound (SMILES): O=C(O)c1ccnc(-n2nccc2OCc2ccc(F)cc2CCc2ccc(F)cc2)c1
InChIKey: OYXGRLHUDVMFKK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.43, ALogP 4.61, HBA 5, HBD 1, PSA 77.24, QED 0.44
Compound (SMILES): CC(=O)N1CCC2(CC1)CN(Cc1ccc(C(=O)NO)cc1)c1ccccc12
InChIKey: LQBPBZGTYCOKOY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human recombinant N-terminal GST-tagged full length HDAC6 expressed in insect SF9 cells using fluorogenic ZMAL as substrate after 90 mins by fluorescence-based assay
Measurement: IC50 = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 379.46, ALogP 2.71, HBA 4, HBD 2, PSA 72.88, QED 0.64
Compound (SMILES): CC(=O)Nc1ccc(-c2nc(Nc3cccc(OCCCCCCC(=O)NO)c3)ncc2C)cc1
InChIKey: AIQHLZISLHNXGT-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Arg-His-Lys-Lys(Ac) as substrate preincubated with enzyme followed by substrate addition for 2 hrs and measured for 1.5 hrs at 15 mins time interval by fluorescence assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 477.57, ALogP 4.99, HBA 7, HBD 4, PSA 125.47, QED 0.16
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: B4URF0
Assay: Inhibition of Influenza A virus A/Anhui/1/2013(H7N9) neuraminidase 150 cavity at 10 uM using MUNANA as substrate preincubated for 5 to 15 mins followed by substrate addition measured after 30 mins by fluorescence assay relative to control
Measurement: IC50 = 59.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 326.39, ALogP 0.98, HBA 4, HBD 3, PSA 104.73, QED 0.65
Compound (SMILES): Cc1cccc(-c2ccc(OC[C@@H]3Cn4c(C)cc(=O)nc4O3)cc2)c1C
InChIKey: QYHUZHNGSCUWNP-IBGZPJMESA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulation of recombinant human Gi-coupled mGluR2 expressed in HEK293 Flp-in-T-REx cells with Galpha16 assessed as increase in glutamate-induced forskolin-mediated cAMP accumulation after 5 mins by fluorescence analysis
Measurement: EC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 362.43, ALogP 3.68, HBA 5, HBD 0, PSA 53.35, QED 0.71
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3[nH]nc(CCCc4ccccc4)c32)cc([N+](=O)[O-])c1O
InChIKey: YSFHMVQLBSVINT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 cells in presence of 9,10-phenanthrenequinone and NADPH by fluorescence assay
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 447.45, ALogP 3.43, HBA 8, HBD 3, PSA 160.32, QED 0.37
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 DH1 R132H mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 60 mins incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 494.35, ALogP 4.83, HBA 8, HBD 2, PSA 93.44, QED 0.49
Compound (SMILES): Cc1c(NC(=O)c2cccc(C#N)c2)cnc2c1c(C1CCN(C(=O)C(C)C)CC1)cn2C
InChIKey: LEVCPHXJHFEUFB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal 6His-tagged-RORC2 LBD (259 to 483 residues) expressed in Escherichia coli (DE3) cells assessed as inhibition of biotinylated co-activator SRC1-2 peptide recruitment after 3 hrs by TR-FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 443.55, ALogP 4.37, HBA 5, HBD 1, PSA 91.02, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)c2cnc(C(F)(F)F)nc2N2CCOCC2)cc1OC
InChIKey: UCCHUTIXGGVYOM-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of recombinant full length human N-terminal GST-tagged PDE4A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate after 1 hr by LANCE TR-FRET assay
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
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], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant homodimer (unknown origin) expressed in Sf9 cells pre-incubated for 1 hr before addition of alpha-KG followed by 16 hrs incubation in presence of NADPH, NADP, diaphorase and resazurin by fluorescence spectrometry based cofactor depletion assay
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): CNc1cnc2[nH]ccc2c1-c1nc2c(c(C(C)(C)O)n1)OC[C@@H]1COC[C@@H](C)N21
InChIKey: KUFMKVZAFGRWKX-NEPJUHHUSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT29 cells assessed as reduction in Chk1 phosphorylation at Ser345 residues after 4 hrs by Alexa Fluor 488 staining based fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 410.48, ALogP 2.28, HBA 8, HBD 3, PSA 108.42, QED 0.6
Compound (SMILES): C[C@H]1[C@@H](CCCN2CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: TWNBMRALTHEHOI-LDWPZCJESA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of FAM-labelled Bax binding to Bcl2 (unknown origin) after 30 mins by fluorescence polarization assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 944.12, ALogP 7.37, HBA 15, HBD 3, PSA 208.95, QED 0.06
Compound (SMILES): CCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCN(CC)CC)cc2)n(CCC)c1=O
InChIKey: KVPIAIFOMOHNRM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal membranes
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 567.74, ALogP 2.47, HBA 10, HBD 1, PSA 106.63, QED 0.3
Compound (SMILES): Cc1cc(-c2nccc3c(Nc4ccc(F)c(C(F)(F)F)c4)c(N)oc23)ccn1
InChIKey: QHHOSMNBNCSDMY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in kynurenine formation using L-tryptophan as substrate measured after 15 mins by UV-vis HPLC analysis
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 402.35, ALogP 5.68, HBA 5, HBD 2, PSA 76.97, QED 0.43
Compound (SMILES): O=C(O)c1ccnc(-c2cn(C3CCc4c(F)cccc43)cn2)c1
InChIKey: VTBZXRRFAQZNQE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of recombinant human N-terminal His-FLAG tagged JARID1B (2 to 751 residues) expressed in baculovirus infected sf9 cells using H3K4me3-biotin peptide as substrate after 30 mins in presence of alpha-ketoglutaric acid by LANCE TR-FRET assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 323.33, ALogP 3.32, HBA 4, HBD 1, PSA 68.01, QED 0.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)CC(CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)CC(NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)CC(CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CC(NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(C)C)[C@@H](C)O)C(C)O)C(C)C)C(=O)NC(CC(=O)N[C@@H](CC(N)=O)C(=O)O)CC(C)C
InChIKey: QDDZMHBFJYESQD-JDHAFQEFSA-N
Target: Vasoactive intestinal polypeptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32241
Assay: Agonist activity at human VIPR1 expressed in CHOK1 cells assessed as intracellular cAMP accumulation after 60 mins by PathHunter assay
Measurement: EC50 = 2.17 nM (pChEMBL 8.65999984741211)
Descriptors: MW 3362.93
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: Transactivation activity at glucocorticoid receptor alpha human 13D3/Huh7 cells assessed as induction of TAT activity after 4 hrs by spectrophotometry
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 531.61, ALogP 5.73, HBA 7, HBD 1, PSA 97.31, QED 0.34
Compound (SMILES): CN1CC[C@@H](c2c(O)cc(O)c3c(=O)cc(-c4ccccc4)oc23)[C@@H]1CO.Cl
InChIKey: QUQSBMYCYZBVNI-DFQHDRSWSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of human CDK2 after 30 mins by scintillation counting analysis
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 367.4, ALogP 2.65, HBA 6, HBD 3, PSA 94.14, QED 0.66
Compound (SMILES): O=P(O)(O)OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey: NBSCHQHZLSJFNQ-QTVWNMPRSA-N
Target: Cation-dependent mannose-6-phosphate receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P20645
Assay: Binding affinity to CI-M6PR
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 260.13, ALogP -3.1, HBA 7, HBD 6, PSA 156.91, QED 0.29
Compound (SMILES): CCN(C)Cc1ccc(/C=C/C(=O)c2cc(OC)c(OC)cc2O)cc1
InChIKey: ZTTNXKZAEAOALQ-ZHACJKMWSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.43, ALogP 3.76, HBA 5, HBD 1, PSA 59, QED 0.58
Compound (SMILES): CCN(CC)Cc1ccc(/C=C/C(=O)c2cc(OC)c(OC)cc2O)cc1
InChIKey: AKDWZABFHVMSAR-VAWYXSNFSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.46, ALogP 4.15, HBA 5, HBD 1, PSA 59, QED 0.53
Compound (SMILES): CCN(CC)Cc1cccc(/C=C/C(=O)c2cc(OC)c(OC)cc2O)c1
InChIKey: RNVBVAKSTZGFES-ZHACJKMWSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.46, ALogP 4.15, HBA 5, HBD 1, PSA 59, QED 0.53
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(CN3CCCC3)cc2)cc1OC
InChIKey: FCPXMTRPUNBAMX-MDZDMXLPSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.45, ALogP 3.9, HBA 5, HBD 1, PSA 59, QED 0.59
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2cccc(CN3CCCC3)c2)cc1OC
InChIKey: BHLBALOTBQMSMR-CMDGGOBGSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman's method
Measurement: IC50 = 77300 nM (pChEMBL 4.110000133514404)
Descriptors: MW 367.45, ALogP 3.9, HBA 5, HBD 1, PSA 59, QED 0.59
Compound (SMILES): COc1cc(O)c(C(=O)/C=C/c2ccc(CN3CCCCC3)cc2)cc1OC
InChIKey: ZCKUICVLUWNROO-ZHACJKMWSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.47, ALogP 4.29, HBA 5, HBD 1, PSA 59, QED 0.57
Compound (SMILES): CCN(C)Cc1ccc(-c2cc(=O)c3cc(OC)c(OC)cc3o2)cc1
InChIKey: KMKNEUBBKIEMSG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.42, ALogP 3.93, HBA 5, HBD 0, PSA 51.91, QED 0.67
Compound (SMILES): CCN(CC)Cc1ccc(-c2cc(=O)c3cc(OC)c(OC)cc3o2)cc1
InChIKey: QAPQDRDPOUQKFL-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman's method
Measurement: IC50 = 64600 nM (pChEMBL 4.190000057220459)
Descriptors: MW 367.45, ALogP 4.32, HBA 5, HBD 0, PSA 51.91, QED 0.62
Compound (SMILES): CCN(CC)Cc1cccc(-c2cc(=O)c3cc(OC)c(OC)cc3o2)c1
InChIKey: OCSRLKMGXWXVMW-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.45, ALogP 4.32, HBA 5, HBD 0, PSA 51.91, QED 0.62
Compound (SMILES): COc1cc2oc(-c3cccc(CN4CCCC4)c3)cc(=O)c2cc1OC
InChIKey: OUNDSHGRRIEVRY-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.43, ALogP 4.07, HBA 5, HBD 0, PSA 51.91, QED 0.68
Compound (SMILES): COc1cc2oc(-c3ccc(CN4CCCCC4)cc3)cc(=O)c2cc1OC
InChIKey: LOYKCNXJSFGKJT-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman's method
Measurement: IC50 = 75200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 379.46, ALogP 4.46, HBA 5, HBD 0, PSA 51.91, QED 0.65
Compound (SMILES): CCN(C)Cc1ccc(C2CC(=O)c3cc(OC)c(OC)cc3O2)cc1
InChIKey: UHRHBYXYOQQIDG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.43, ALogP 3.86, HBA 5, HBD 0, PSA 48, QED 0.79
Compound (SMILES): CCN(CC)Cc1ccc(C2CC(=O)c3cc(OC)c(OC)cc3O2)cc1
InChIKey: PPGIQYYFMPZHTM-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.46, ALogP 4.25, HBA 5, HBD 0, PSA 48, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(c1ccc(CN3CCCC3)cc1)O2
InChIKey: ZINFYRCWOWQQQX-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman's method
Measurement: IC50 = 68200 nM (pChEMBL 4.170000076293945)
Descriptors: MW 367.45, ALogP 4.01, HBA 5, HBD 0, PSA 48, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(c1cccc(CN3CCCC3)c1)O2
InChIKey: VOBDWWMRAWTVTL-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.45, ALogP 4.01, HBA 5, HBD 0, PSA 48, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)C(=O)CC(c1ccc(CN3CCCCC3)cc1)O2
InChIKey: WXFFIKRZVNKVTP-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman's method
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 381.47, ALogP 4.4, HBA 5, HBD 0, PSA 48, QED 0.77
Compound (SMILES): CCN(C)Cc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: NFQKQSYTVBNZFM-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman's method
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 353.42, ALogP 3.93, HBA 5, HBD 0, PSA 51.91, QED 0.67
Compound (SMILES): CCN(CC)Cc1ccc(-c2coc3cc(OC)c(OC)cc3c2=O)cc1
InChIKey: NLPNIQWWVZDFHL-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.45, ALogP 4.32, HBA 5, HBD 0, PSA 51.91, QED 0.62
Compound (SMILES): CCN(CC)Cc1cccc(-c2coc3cc(OC)c(OC)cc3c2=O)c1
InChIKey: CLOKOHIPAIZQGP-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 367.45, ALogP 4.32, HBA 5, HBD 0, PSA 51.91, QED 0.62
Compound (SMILES): COc1cc2occ(-c3ccc(CN4CCCC4)cc3)c(=O)c2cc1OC
InChIKey: LZQNOKJATRQWGN-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman's method
Measurement: IC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 365.43, ALogP 4.07, HBA 5, HBD 0, PSA 51.91, QED 0.68
Compound (SMILES): COc1cc2occ(-c3cccc(CN4CCCC4)c3)c(=O)c2cc1OC
InChIKey: BCUXBPKLMXQIAU-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.43, ALogP 4.07, HBA 5, HBD 0, PSA 51.91, QED 0.68
Compound (SMILES): COc1cc2occ(-c3ccc(CN4CCCCC4)cc3)c(=O)c2cc1OC
InChIKey: SJPMKCPGKRWOAG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of BChE in rat serum after 15 mins by modified Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 379.46, ALogP 4.46, HBA 5, HBD 0, PSA 51.91, QED 0.65
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2SCCN2C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: FKMCOZWXYUHFMO-BAAZWYGWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDPalphaMSH from human cloned MC3R expressed in CHO cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 933.11, ALogP -0.62, HBA 11, HBD 9, PSA 302.78, QED 0.12
Compound (SMILES): CN(C)Cc1ccc(S(=O)(=O)n2ccc(/C=C/C(=O)NO)c2)cc1
InChIKey: FECGNJPYVFEKOD-VMPITWQZSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of recombinant human LTA4H Epoxide Hydrolase expressed in Escherichia coli BL21 (DE3) pLysS preincubated for 10 mins followed by addition of LTA4 as substrate measured after 15 mins by reverse-phase HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 On-target Cellular interaction (FRAP assay (utilizing GFP-tagged BAZ2A full length protein transfected into U2OS cells)) EUB0000192d BAZ2A
Measurement: EC50 < 1000 nM (pChEMBL 6)
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 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin)
Measurement: IC50 = 8427 nM (pChEMBL 5.070000171661377)
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), 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 = 232.5 nM (pChEMBL 6.630000114440918)
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: 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 > 1000 nM (pChEMBL 6)
Descriptors: MW 412.53, ALogP 3.75, HBA 4, HBD 2, PSA 56.59, QED 0.67
Compound (SMILES): COCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: UYGFJIGRMKBZLQ-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 = 14.86 nM (pChEMBL 7.829999923706055)
Descriptors: MW 416.52, ALogP 2.98, HBA 5, HBD 2, PSA 65.82, QED 0.69
Compound (SMILES): COCCCCN1CC[C@]23Cc4nc5ccccc5cc4C[C@@]2(O)[C@H]1Cc1ccc(O)cc13.Cl.Cl
InChIKey: SEDBENQLPJARLA-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 = 199.3 nM (pChEMBL 6.699999809265137)
Descriptors: MW 444.58, ALogP 3.77, HBA 5, HBD 2, PSA 65.82, QED 0.59
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), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human recombinant kappa opioid receptor expressed in CHO cells after 2 hrs by [35S]GTPgammaS binding assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
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: 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 > 1000 nM (pChEMBL 6)
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: 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 = 83.52 nM (pChEMBL 7.079999923706055)
Descriptors: MW 438.53, ALogP 4.13, HBA 5, HBD 2, PSA 69.73, QED 0.49