lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NCCc2ccc(OCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
InChIKey: QXPBZNWEPREKHB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Receptor Binding Assay: Histamine H1: (1) The prepared membrane was applied with appropriate amount of buffer, and homogenizer was used for evenly dispersing. 15 tubes were mixed into a 100 ml container, and appropriate amount of buffer (potassium dihydrogen phosphate 1.36 g, 0.1 mol/L sodium hydroxide 79 ml, metered to 200 ml with double-distilled water) was added to give 50 ml of membrane suspension, which was reserved for future use. (2) 100 uL of membrane preparation was added into each reaction tube. (3) 100 uL of buffer was added into the total binding tube (TB), 100 uL of promethazine (final concentration 10-5M) was added into the nonspecific binding tube (NB), 100 uL of the test compound (final concentration 10-5M) was added into the specific binding tube (SB) of each test compound. (4) 10 uL of radioactive ligand 3H-pyrilamine was respectively added into each reaction tube (2 parallel tubes were used for each reaction tube, and each of them was placed on ice when adding sample). (5) Each of the reaction tubes was incubated at 30° C. for 60 min. After the reaction was completed, the bound ligands were rapidly filtered under reduced pressure, and the ice-chilled assay buffer was used for adequate washing. The filter was taken out and put into a 3 ml scintillation vial, and 2 ml of toluene scintillation solution was added and blended. 2* Isotope ligand [3H]-5-CT (85.4 Ci/mmol) was purchased from PerkinElmer Company; (+-)-pindolol was purchased from RBI Company; GF/C glass fiber filter paper was purchased from Whatman Company; Tris was imported and divided into aliquots; PPO and POPOP were purchased from Shanghai No. 1 Reagent Factory; liposoluble scintillation cocktail was purchased from Shanghai Reagent Factory. Beckman LS-6500 Multi-function Liquid Scintillation Counter was used.
Measurement: Ki = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 434.37, ALogP 3.87, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)nc2N1
InChIKey: JQSRFMXTGAVHIR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Radioligand Binding Assay: Membranes prepared as above were resuspended to 1 ug protein/ul (measured by Bradford assay using BSA as standard), and 50 ul were added to each well of a polypropylene 96-well plate containing (per well): 50 ul of buffer (20 mM HEPES, 10 mM MgCl2, 1 mM EDTA, 1 mM EGTA, 100 mM N-methyl-D-gluconate, pH 7.4), 50 ul of 1.5 nM [3H]N-methylspiperone (final concentration 0.3 nM) and reference or D2 test ligand at various concentrations ranging from 50 uM to 50 uM (final concentrations ranging from 10 uM to 10 uM, triplicate determinations for each concentration of D2 test ligand). After a 1.5-hr incubation in the dark at room temperature, the reactions were harvested onto 0.3% PEI-soaked Filtermax GF/A filters (Wallac) and washed three times with ice-cold 50 mM Tris, pH 7.4 using a Perkin-Elmer Filtermate 96-well harvester. The filters were subsequently dried, placed on a hot plate (100° C.), and Melitilex-A (Wallac) scintillant was applied.
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 463.41, ALogP 4.64, HBA 5, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: NGCKUAWDNUFNBB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Beta-Arrestin Recruitment (Tango) Assay: Recruitment of β-arrestin to agonist-stimulated D2 receptors was performed using a previously described Tango-type assay (Barnea et al., Proc. Natl. Acad. Sci. USA 105:64 (2008)). Briefly, HTLA cells stably expressing β-arrestin-TEV protease and a tetracycline transactivator-driven luciferase were plated in 15-cm dishes in DMEM containing 10% fetal bovine serum and transfected (via calcium phosphate) with 20 μg of a D2V2-TCS-tTA construct (Barnea et al., Proc. Natl. Acad. Sci. USA 105:64 (2008)). The next day, cells were plated in white, clear-bottom, 384-well plates (Greiner, 10,000 cells/well, 50 μl/well) in DMEM containing 1% dialyzed fetal bovine serum. The following day, the cells were challenged with 10 μl/well of reference agonist (6 μM) or D2 test ligand (6 μM)±reference agonist prepared in HBS, 20 mM HEPES, pH 7.4, 18% DMSO (final ligand concentrations were 1 μM, final DMSO concentration was 3%).
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 462.42, ALogP 5.25, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: IRTDIKMSKMREGO-OAHLLOKOSA-N
Target: Peroxisomal acyl-coenzyme A oxidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15254
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.46, ALogP 2.71, HBA 7, HBD 2, PSA 96.17, QED 0.67
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cccc3[nH]ccc23)n1
InChIKey: LVUPFSONRUTLLF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Alphascreen Assay: The PI3K AlphaScreen assay (PerkinElmer, Waltham, Mass.) measures the activity of a panel of four phosphoinositide 3-kinases: PI3Kalpha, PI3Kbeta, PI3Kgamma, and PI3Kdelta. Each of these enzymes phosphorylates the 3'-hydroxyl group on phosphatidylinositiol (4,5)-bisphosphate (PIP2) to produce phosphatidylinositol (3,4,5)-trisphosphate (PIP3). This phosphorylation activity is measured using a GST-tagged PIP3 binding protein (Echelon Biosciences, Salt Lake City, Utah), an anti-GST-tagged Acceptor bead, and streptavidin-Donor bead. The interaction of biotinylated-PIP3 analog (IP4) and the PIP3 binding protein brings both Acceptor and Donor beads together producing, upon excitation of the Donor beads at 680 nm, a singlet oxygen species leading to the luminescent AlphaScreen signal. When PIP3 is produced via phosphorylation of PIP2 by a PI3K, PIP3 competes with biotinylated-PIP3 analog (IP4) for binding to the PIP3 binding protein.
Measurement: Ki = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 317.36, ALogP 3.05, HBA 6, HBD 3, PSA 105.4, QED 0.54
Compound (SMILES): Cc1nc(N)cc(-c2cccnc2Nc2cccc(O)c2)n1
InChIKey: OFOLNFFDYMUPIF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 293.33, ALogP 2.88, HBA 6, HBD 3, PSA 96.95, QED 0.69
Compound (SMILES): Cc1nc(N)cc(-c2cccnc2Nc2cccc3[nH]ncc23)n1
InChIKey: WHJXPQMHEGTMAA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 317.36, ALogP 3.05, HBA 6, HBD 3, PSA 105.4, QED 0.54
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(F)c(Cl)c3)n3nccc3n2)CC1
InChIKey: ZDXQLMBSNKHXCJ-HAQNSBGRSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MAPKAP-K2 using KKLNRTLSVA as substrate and [33P]-gamma-ATP after 30 mins by liquid scintillation counter
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 374.85, ALogP 3.95, HBA 6, HBD 3, PSA 80.27, QED 0.64
Compound (SMILES): CN(C)NC(=O)CCC(=O)O
InChIKey: NOQGZXFMHARMLW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: Inhibition of human KDM4E expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 160.17, ALogP -0.56, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): O=CN(O)CCCP(=O)([O-])O.[Na+]
InChIKey: ZZPUYRHMTGOTEU-UHFFFAOYSA-M
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45568
Assay: Inhibition of His-tagged Escherichia coli DXR using DXP as substrate incubated for 1 min in presence of NADPH by UV-Vis spectrophotometric assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 183.1, ALogP -0.6, HBA 3, HBD 3, PSA 98.07, QED 0.23
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc2c1CC[C@H](N(C)C)C2
InChIKey: BTTOYOKCLDAHHO-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: PDSP Secondary Binding target: HTR1A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2423.26 nM (pChEMBL 5.619999885559082)
Descriptors: MW 283.42, ALogP 3.12, HBA 3, HBD 0, PSA 21.06, QED 0.84
Compound (SMILES): O=C(C1CCCCC1)N(CCN1CCN(c2ccccc2)CC1)c1ccccn1
InChIKey: QJFWBEXGRNKZIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5-HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 1.21 nM (pChEMBL 8.920000076293945)
Descriptors: MW 392.55, ALogP 3.82, HBA 4, HBD 0, PSA 39.68, QED 0.75
Compound (SMILES): O=C(C1CCCCC1)N(CCN1CC=C(c2ccccc2)CC1)c1ccccn1
InChIKey: YUOLKUGHNOWKJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5-HT1A receptor expressed in CHO cells after 60 mins by liquid scintillation counting
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 389.54, ALogP 4.78, HBA 3, HBD 0, PSA 36.44, QED 0.71
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CCOCC1
InChIKey: ICGMZCVSHDKQTE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 434.41, ALogP 3.58, HBA 4, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CCC(F)(F)CC1
InChIKey: WUWWZGBSJORNNV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 468.42, ALogP 4.98, HBA 3, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: BECROBIDPQYXRW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 455.44, ALogP 4.04, HBA 4, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: OAIVSBLLDFJYMS-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Displacement of [125I]-[D-Tyr6,beta-Ala11,Phe13,Nle14]-Bombesin(6-14) from human BRS3 expressed in CHO cells expressing NFAT after 2 hrs by liquid scintillation counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 489.56, ALogP 6.47, HBA 4, HBD 1, PSA 62.3, QED 0.45
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: RNTFRUPRTOCGJO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kgamma expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 485.57, ALogP 1.05, HBA 11, HBD 2, PSA 152.35, QED 0.49
Compound (SMILES): Cc1nc(N)nc(-c2cccnc2Nc2cccc3[nH]ncc23)n1
InChIKey: YCLSLKKTHSFLGB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: In Vitro Inhibition Assay: The Invitrogen (Carlsbad, Calif.) mammalian target of rapamycin (mTOR) Lanthascreen assay can be used to quantitate mTOR kinase activity in an in vitro setting. Active mTOR phosphorylates eukaryotic translation initiation factor 4E binding protein 1 (4E-BP1) on residue threonine 46. This phosphorylation event can be detected with a phospho-specific terbium (Tb) labeled Ab, in turn bringing the Tb label in close proximity to the GFP tagged 4E-BP1 and allowing for time-resolved fluorescence resonance energy transfer (TR-FRET), which correlates 4E-BP1 phosphorylation levels with mTOR kinase activity.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.34, ALogP 2.44, HBA 7, HBD 3, PSA 118.29, QED 0.53
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)nc2N1
InChIKey: JQSRFMXTGAVHIR-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Radioligand Binding Assay: Membranes prepared as above were resuspended to 1 ug protein/ul (measured by Bradford assay using BSA as standard), and 50 ul were added to each well of a polypropylene 96-well plate containing (per well): 50 ul of buffer (20 mM HEPES, 10 mM MgCl2, 1 mM EDTA, 1 mM EGTA, 100 mM N-methyl-D-gluconate, pH 7.4), 50 ul of 1.5 nM [3H]N-methylspiperone (final concentration 0.3 nM) and reference or D2 test ligand at various concentrations ranging from 50 uM to 50 uM (final concentrations ranging from 10 uM to 10 uM, triplicate determinations for each concentration of D2 test ligand). After a 1.5-hr incubation in the dark at room temperature, the reactions were harvested onto 0.3% PEI-soaked Filtermax GF/A filters (Wallac) and washed three times with ice-cold 50 mM Tris, pH 7.4 using a Perkin-Elmer Filtermate 96-well harvester. The filters were subsequently dried, placed on a hot plate (100° C.), and Melitilex-A (Wallac) scintillant was applied.
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 463.41, ALogP 4.64, HBA 5, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: NGCKUAWDNUFNBB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: Membranes prepared as above were resuspended to 1 ug protein/ul (measured by Bradford assay using BSA as standard), and 50 ul were added to each well of a polypropylene 96-well plate containing (per well): 50 ul of buffer (20 mM HEPES, 10 mM MgCl2, 1 mM EDTA, 1 mM EGTA, 100 mM N-methyl-D-gluconate, pH 7.4), 50 ul of 1.5 nM [3H]N-methylspiperone (final concentration 0.3 nM) and reference or D2 test ligand at various concentrations ranging from 50 uM to 50 uM (final concentrations ranging from 10 uM to 10 uM, triplicate determinations for each concentration of D2 test ligand). After a 1.5-hr incubation in the dark at room temperature, the reactions were harvested onto 0.3% PEI-soaked Filtermax GF/A filters (Wallac) and washed three times with ice-cold 50 mM Tris, pH 7.4 using a Perkin-Elmer Filtermate 96-well harvester. The filters were subsequently dried, placed on a hot plate (100° C.), and Melitilex-A (Wallac) scintillant was applied.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.42, ALogP 5.25, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: IRTDIKMSKMREGO-OAHLLOKOSA-N
Target: Long-chain-fatty-acid--CoA ligase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULC5
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.46, ALogP 2.71, HBA 7, HBD 2, PSA 96.17, QED 0.67
Compound (SMILES): CN(C)NC(=O)CCC(=O)O
InChIKey: NOQGZXFMHARMLW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q6ZMT4
Assay: Inhibition of human KDM7A catalytic domain expressed in Escherichia coli by MALDI assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 160.17, ALogP -0.56, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): O=CN(O)CCCP(=O)([O-])O.[Na+]
InChIKey: ZZPUYRHMTGOTEU-UHFFFAOYSA-M
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of Plasmodium falciparum DXR assessed as inhibition constant incubated for 72 hrs
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 183.1, ALogP -0.6, HBA 3, HBD 3, PSA 98.07, QED 0.23
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc2c1CC[C@H](N(C)C)C2
InChIKey: BTTOYOKCLDAHHO-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: PDSP Secondary Binding target: HTR1B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 283.42, ALogP 3.12, HBA 3, HBD 0, PSA 21.06, QED 0.84
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CCOCC1
InChIKey: ICGMZCVSHDKQTE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 434.41, ALogP 3.58, HBA 4, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CCC(F)(F)CC1
InChIKey: WUWWZGBSJORNNV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 468.42, ALogP 4.98, HBA 3, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: BECROBIDPQYXRW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 455.44, ALogP 4.04, HBA 4, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: RNTFRUPRTOCGJO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kbeta expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 485.57, ALogP 1.05, HBA 11, HBD 2, PSA 152.35, QED 0.49
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)nc2N1
InChIKey: JQSRFMXTGAVHIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: Membranes prepared as above were resuspended to 1 ug protein/ul (measured by Bradford assay using BSA as standard), and 50 ul were added to each well of a polypropylene 96-well plate containing (per well): 50 ul of buffer (20 mM HEPES, 10 mM MgCl2, 1 mM EDTA, 1 mM EGTA, 100 mM N-methyl-D-gluconate, pH 7.4), 50 ul of 1.5 nM [3H]N-methylspiperone (final concentration 0.3 nM) and reference or D2 test ligand at various concentrations ranging from 50 uM to 50 uM (final concentrations ranging from 10 uM to 10 uM, triplicate determinations for each concentration of D2 test ligand). After a 1.5-hr incubation in the dark at room temperature, the reactions were harvested onto 0.3% PEI-soaked Filtermax GF/A filters (Wallac) and washed three times with ice-cold 50 mM Tris, pH 7.4 using a Perkin-Elmer Filtermate 96-well harvester. The filters were subsequently dried, placed on a hot plate (100° C.), and Melitilex-A (Wallac) scintillant was applied.
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 463.41, ALogP 4.64, HBA 5, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: NGCKUAWDNUFNBB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Radioligand Binding Assay: Membranes prepared as above were resuspended to 1 ug protein/ul (measured by Bradford assay using BSA as standard), and 50 ul were added to each well of a polypropylene 96-well plate containing (per well): 50 ul of buffer (20 mM HEPES, 10 mM MgCl2, 1 mM EDTA, 1 mM EGTA, 100 mM N-methyl-D-gluconate, pH 7.4), 50 ul of 1.5 nM [3H]N-methylspiperone (final concentration 0.3 nM) and reference or D2 test ligand at various concentrations ranging from 50 uM to 50 uM (final concentrations ranging from 10 uM to 10 uM, triplicate determinations for each concentration of D2 test ligand). After a 1.5-hr incubation in the dark at room temperature, the reactions were harvested onto 0.3% PEI-soaked Filtermax GF/A filters (Wallac) and washed three times with ice-cold 50 mM Tris, pH 7.4 using a Perkin-Elmer Filtermate 96-well harvester. The filters were subsequently dried, placed on a hot plate (100° C.), and Melitilex-A (Wallac) scintillant was applied.
Measurement: Ki = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 462.42, ALogP 5.25, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: IRTDIKMSKMREGO-OAHLLOKOSA-N
Target: Actin-related protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P61160
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.46, ALogP 2.71, HBA 7, HBD 2, PSA 96.17, QED 0.67
Compound (SMILES): CN(C)NC(=O)CCC(=O)O
InChIKey: NOQGZXFMHARMLW-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of human PHF8 expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 160.17, ALogP -0.56, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc2c1CC[C@H](N(C)C)C2
InChIKey: BTTOYOKCLDAHHO-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: PDSP Secondary Binding target: HTR1D - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 5.504 nM (pChEMBL 8.260000228881836)
Descriptors: MW 283.42, ALogP 3.12, HBA 3, HBD 0, PSA 21.06, QED 0.84
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CCOCC1
InChIKey: ICGMZCVSHDKQTE-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08562
Assay: Inhibition of recombinant rat NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 434.41, ALogP 3.58, HBA 4, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CCC(F)(F)CC1
InChIKey: WUWWZGBSJORNNV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08562
Assay: Inhibition of recombinant rat NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 468.42, ALogP 4.98, HBA 3, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: BECROBIDPQYXRW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 455.44, ALogP 4.04, HBA 4, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: RNTFRUPRTOCGJO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal poly-His tagged-PI3Kalpha expressed in Sf9 baculovirus system co-expressing p85alpha after 20 mins by AlphaScreen assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 485.57, ALogP 1.05, HBA 11, HBD 2, PSA 152.35, QED 0.49
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)nc2N1
InChIKey: JQSRFMXTGAVHIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Radioligand Binding Assay: Membranes prepared as above were resuspended to 1 ug protein/ul (measured by Bradford assay using BSA as standard), and 50 ul were added to each well of a polypropylene 96-well plate containing (per well): 50 ul of buffer (20 mM HEPES, 10 mM MgCl2, 1 mM EDTA, 1 mM EGTA, 100 mM N-methyl-D-gluconate, pH 7.4), 50 ul of 1.5 nM [3H]N-methylspiperone (final concentration 0.3 nM) and reference or D2 test ligand at various concentrations ranging from 50 uM to 50 uM (final concentrations ranging from 10 uM to 10 uM, triplicate determinations for each concentration of D2 test ligand). After a 1.5-hr incubation in the dark at room temperature, the reactions were harvested onto 0.3% PEI-soaked Filtermax GF/A filters (Wallac) and washed three times with ice-cold 50 mM Tris, pH 7.4 using a Perkin-Elmer Filtermate 96-well harvester. The filters were subsequently dried, placed on a hot plate (100° C.), and Melitilex-A (Wallac) scintillant was applied.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 463.41, ALogP 4.64, HBA 5, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: NGCKUAWDNUFNBB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Radioligand Binding Assay: Membranes prepared as above were resuspended to 1 ug protein/ul (measured by Bradford assay using BSA as standard), and 50 ul were added to each well of a polypropylene 96-well plate containing (per well): 50 ul of buffer (20 mM HEPES, 10 mM MgCl2, 1 mM EDTA, 1 mM EGTA, 100 mM N-methyl-D-gluconate, pH 7.4), 50 ul of 1.5 nM [3H]N-methylspiperone (final concentration 0.3 nM) and reference or D2 test ligand at various concentrations ranging from 50 uM to 50 uM (final concentrations ranging from 10 uM to 10 uM, triplicate determinations for each concentration of D2 test ligand). After a 1.5-hr incubation in the dark at room temperature, the reactions were harvested onto 0.3% PEI-soaked Filtermax GF/A filters (Wallac) and washed three times with ice-cold 50 mM Tris, pH 7.4 using a Perkin-Elmer Filtermate 96-well harvester. The filters were subsequently dried, placed on a hot plate (100° C.), and Melitilex-A (Wallac) scintillant was applied.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 462.42, ALogP 5.25, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: IRTDIKMSKMREGO-OAHLLOKOSA-N
Target: Actin-related protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61158
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.46, ALogP 2.71, HBA 7, HBD 2, PSA 96.17, QED 0.67
Compound (SMILES): CN(C)NC(=O)CCC(=O)O
InChIKey: NOQGZXFMHARMLW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K7
Assay: Inhibition of human KDM2A expressed in Escherichia coli using methyl lysine peptide substrate by AlphaScreen assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 160.17, ALogP -0.56, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc2c1CC[C@H](N(C)C)C2
InChIKey: BTTOYOKCLDAHHO-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: PDSP Secondary Binding target: HTR3A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 260.79 nM (pChEMBL 6.579999923706055)
Descriptors: MW 283.42, ALogP 3.12, HBA 3, HBD 0, PSA 21.06, QED 0.84
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: BECROBIDPQYXRW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08562
Assay: Inhibition of recombinant rat NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 455.44, ALogP 4.04, HBA 4, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: RNTFRUPRTOCGJO-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of human VPS34
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.57, ALogP 1.05, HBA 11, HBD 2, PSA 152.35, QED 0.49
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)nc2N1
InChIKey: JQSRFMXTGAVHIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Radioligand Binding Assay: Membranes prepared as above were resuspended to 1 ug protein/ul (measured by Bradford assay using BSA as standard), and 50 ul were added to each well of a polypropylene 96-well plate containing (per well): 50 ul of buffer (20 mM HEPES, 10 mM MgCl2, 1 mM EDTA, 1 mM EGTA, 100 mM N-methyl-D-gluconate, pH 7.4), 50 ul of 1.5 nM [3H]N-methylspiperone (final concentration 0.3 nM) and reference or D2 test ligand at various concentrations ranging from 50 uM to 50 uM (final concentrations ranging from 10 uM to 10 uM, triplicate determinations for each concentration of D2 test ligand). After a 1.5-hr incubation in the dark at room temperature, the reactions were harvested onto 0.3% PEI-soaked Filtermax GF/A filters (Wallac) and washed three times with ice-cold 50 mM Tris, pH 7.4 using a Perkin-Elmer Filtermate 96-well harvester. The filters were subsequently dried, placed on a hot plate (100° C.), and Melitilex-A (Wallac) scintillant was applied.
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 463.41, ALogP 4.64, HBA 5, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: NGCKUAWDNUFNBB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Radioligand Binding Assay: Membranes prepared as above were resuspended to 1 ug protein/ul (measured by Bradford assay using BSA as standard), and 50 ul were added to each well of a polypropylene 96-well plate containing (per well): 50 ul of buffer (20 mM HEPES, 10 mM MgCl2, 1 mM EDTA, 1 mM EGTA, 100 mM N-methyl-D-gluconate, pH 7.4), 50 ul of 1.5 nM [3H]N-methylspiperone (final concentration 0.3 nM) and reference or D2 test ligand at various concentrations ranging from 50 uM to 50 uM (final concentrations ranging from 10 uM to 10 uM, triplicate determinations for each concentration of D2 test ligand). After a 1.5-hr incubation in the dark at room temperature, the reactions were harvested onto 0.3% PEI-soaked Filtermax GF/A filters (Wallac) and washed three times with ice-cold 50 mM Tris, pH 7.4 using a Perkin-Elmer Filtermate 96-well harvester. The filters were subsequently dried, placed on a hot plate (100° C.), and Melitilex-A (Wallac) scintillant was applied.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.42, ALogP 5.25, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: IRTDIKMSKMREGO-OAHLLOKOSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.46, ALogP 2.71, HBA 7, HBD 2, PSA 96.17, QED 0.67
Compound (SMILES): CN(C)NC(=O)CCC(=O)O
InChIKey: NOQGZXFMHARMLW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 6A (SINGLE PROTEIN), Homo sapiens
UniProt: O15550
Assay: Inhibition of human recombinant KDM6A after 1 hr
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 160.17, ALogP -0.56, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc2c1CC[C@H](N(C)C)C2
InChIKey: BTTOYOKCLDAHHO-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: PDSP Secondary Binding target: HTR5A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 75.19 nM (pChEMBL 7.119999885559082)
Descriptors: MW 283.42, ALogP 3.12, HBA 3, HBD 0, PSA 21.06, QED 0.84
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: BECROBIDPQYXRW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43526
Assay: Inhibition of KCNQ2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 455.44, ALogP 4.04, HBA 4, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: RNTFRUPRTOCGJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 485.57, ALogP 1.05, HBA 11, HBD 2, PSA 152.35, QED 0.49
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)nc2N1
InChIKey: JQSRFMXTGAVHIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Radioligand Binding Assay: Membranes prepared as above were resuspended to 1 ug protein/ul (measured by Bradford assay using BSA as standard), and 50 ul were added to each well of a polypropylene 96-well plate containing (per well): 50 ul of buffer (20 mM HEPES, 10 mM MgCl2, 1 mM EDTA, 1 mM EGTA, 100 mM N-methyl-D-gluconate, pH 7.4), 50 ul of 1.5 nM [3H]N-methylspiperone (final concentration 0.3 nM) and reference or D2 test ligand at various concentrations ranging from 50 uM to 50 uM (final concentrations ranging from 10 uM to 10 uM, triplicate determinations for each concentration of D2 test ligand). After a 1.5-hr incubation in the dark at room temperature, the reactions were harvested onto 0.3% PEI-soaked Filtermax GF/A filters (Wallac) and washed three times with ice-cold 50 mM Tris, pH 7.4 using a Perkin-Elmer Filtermate 96-well harvester. The filters were subsequently dried, placed on a hot plate (100° C.), and Melitilex-A (Wallac) scintillant was applied.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 463.41, ALogP 4.64, HBA 5, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: NGCKUAWDNUFNBB-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Radioligand Binding Assay: Membranes prepared as above were resuspended to 1 ug protein/ul (measured by Bradford assay using BSA as standard), and 50 ul were added to each well of a polypropylene 96-well plate containing (per well): 50 ul of buffer (20 mM HEPES, 10 mM MgCl2, 1 mM EDTA, 1 mM EGTA, 100 mM N-methyl-D-gluconate, pH 7.4), 50 ul of 1.5 nM [3H]N-methylspiperone (final concentration 0.3 nM) and reference or D2 test ligand at various concentrations ranging from 50 uM to 50 uM (final concentrations ranging from 10 uM to 10 uM, triplicate determinations for each concentration of D2 test ligand). After a 1.5-hr incubation in the dark at room temperature, the reactions were harvested onto 0.3% PEI-soaked Filtermax GF/A filters (Wallac) and washed three times with ice-cold 50 mM Tris, pH 7.4 using a Perkin-Elmer Filtermate 96-well harvester. The filters were subsequently dried, placed on a hot plate (100° C.), and Melitilex-A (Wallac) scintillant was applied.
Measurement: Ki = 615 nM (pChEMBL 6.210000038146973)
Descriptors: MW 462.42, ALogP 5.25, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: IRTDIKMSKMREGO-OAHLLOKOSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.46, ALogP 2.71, HBA 7, HBD 2, PSA 96.17, QED 0.67
Compound (SMILES): CN(C)NC(=O)CCC(=O)O
InChIKey: NOQGZXFMHARMLW-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of KDM7B (unknown origin) using H3K4me3K9me2 and 2-oxoglutarate as substrate after 1 hr by matrix-assisted laser desorption ionization time of flight mass spectrometry
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 160.17, ALogP -0.56, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc2c1CC[C@H](N(C)C)C2
InChIKey: BTTOYOKCLDAHHO-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: PDSP Secondary Binding target: HTR7 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 2.302 nM (pChEMBL 8.640000343322754)
Descriptors: MW 283.42, ALogP 3.12, HBA 3, HBD 0, PSA 21.06, QED 0.84
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: BECROBIDPQYXRW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 455.44, ALogP 4.04, HBA 4, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1
InChIKey: RNTFRUPRTOCGJO-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human N-terminal polyHis-tagged PI3K p110delta/p85alpha expressed in baculovirus infected Sf9 cells using phosphatidylinositol-4,5-bisphosphate as substrate after 20 mins by spectrophotometric analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 485.57, ALogP 1.05, HBA 11, HBD 2, PSA 152.35, QED 0.49
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)nc2N1
InChIKey: JQSRFMXTGAVHIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: pERK High-Content Assay: Cell Culture: Chinese Hamster Ovary (CHO) cells stably expressing the hD2L dopamine receptor (Urban et al., Neuropsychopharmacology 32:67 (2007)) were maintained in Ham's F12 medium supplemented with 10% fetal bovine serum, 100 U/mL penicillin, 100 ug/mL streptomycin, and 0.5 ug/ml G418. On day 1 of the assay, cells were seeded onto black clear-bottom tissue culture-treated 96-well plates (Greiner, BioOne). On day 2 of the assay, cells were washed with serum-free medium (Ham's F-12, penicillin and streptomycin) and incubated in 100 uL serum-free medium overnight.Immunofluorescence: Automatic multichannel pipetters were used for liquid handling and multichannel vacuum manifolds for aspirations. Each tested concentration was typically measured in triplicate or quadruplicate. For concentration curves, half-log-dilutions were used. Drug dilutions were prepared in stimulation medium (serum-free medium, 100 mg/L ascorbic acid).
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 463.41, ALogP 4.64, HBA 5, HBD 1, PSA 57.7, QED 0.61
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIKey: NGCKUAWDNUFNBB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: Membranes prepared as above were resuspended to 1 ug protein/ul (measured by Bradford assay using BSA as standard), and 50 ul were added to each well of a polypropylene 96-well plate containing (per well): 50 ul of buffer (20 mM HEPES, 10 mM MgCl2, 1 mM EDTA, 1 mM EGTA, 100 mM N-methyl-D-gluconate, pH 7.4), 50 ul of 1.5 nM [3H]N-methylspiperone (final concentration 0.3 nM) and reference or D2 test ligand at various concentrations ranging from 50 uM to 50 uM (final concentrations ranging from 10 uM to 10 uM, triplicate determinations for each concentration of D2 test ligand). After a 1.5-hr incubation in the dark at room temperature, the reactions were harvested onto 0.3% PEI-soaked Filtermax GF/A filters (Wallac) and washed three times with ice-cold 50 mM Tris, pH 7.4 using a Perkin-Elmer Filtermate 96-well harvester. The filters were subsequently dried, placed on a hot plate (100° C.), and Melitilex-A (Wallac) scintillant was applied.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 462.42, ALogP 5.25, HBA 4, HBD 1, PSA 44.81, QED 0.57
Compound (SMILES): Cc1cc([C@@H](C)Nc2ccccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1
InChIKey: IRTDIKMSKMREGO-OAHLLOKOSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase inhibitors, used to assess residual binding of ~300 proteins simultaneously from cell lysate in the presence of a compound. Quantitative readout performed by mass spectrometry.
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 408.46, ALogP 2.71, HBA 7, HBD 2, PSA 96.17, QED 0.67
Compound (SMILES): CN(C)NC(=O)CCC(=O)O
InChIKey: NOQGZXFMHARMLW-UHFFFAOYSA-N
Target: Prolyl 4-hydroxylase (SINGLE PROTEIN), Paramecium bursaria Chlorella virus 1
UniProt: Q84406
Assay: Inhibition of N-terminal His6-tagged recombinant Paramecium bursaria chlorella virus 1 CPH expressed in Escherichia coli Rosetta 2 (DE3) cells pre-incubated for 5 mins before 2OG as substrate and Fe2 as co-factor addition in presence of L-ascorbate and measured after 5 mins MALDI TOF MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 160.17, ALogP -0.56, HBA 3, HBD 2, PSA 69.64, QED 0.54
Compound (SMILES): Cc1nn(C)c(C)c1-c1cccc2c1CC[C@H](N(C)C)C2
InChIKey: BTTOYOKCLDAHHO-HNNXBMFYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: PDSP Secondary Binding target: SIGMAR1 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 157.84 nM (pChEMBL 6.800000190734863)
Descriptors: MW 283.42, ALogP 3.12, HBA 3, HBD 0, PSA 21.06, QED 0.84
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: BECROBIDPQYXRW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 455.44, ALogP 4.04, HBA 4, HBD 1, PSA 71.53, QED 0.58