lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Lyn Enzyme Activity : Lyn enzyme activity is measured using the IMAP (immobilized metal ion affinity-based fluorescence polarization) assay as outlined below.Lyn enzyme (Millipore catalog #14-510), is diluted to 250 mU/mL in KR buffer (10 mM Tris-HCl, 10 mM MgCl2, 0.01% Tween-20, 0.05% NaN3, 1 mM DTT, 2 mM MnCl2, pH 7.2).Serial dilution log 10 from 2 mM to 63.2 nM of test compounds are made in 100% DMSO. The dilutions in DMSO are then diluted 50-fold in KR-buffer of which 5 μl is used in the assay, leading to a final compound concentration range in the assay from 10 μM to 0.316 nM.5 μL/well of test compound in KR buffer (final DMSO concentration in the assay is 1%) is mixed with 5 μl/well of 250 mU/mL Lyn enzyme (final concentration in the assay is 62.5 mU/mL). Test compounds and Lyn enzyme are pre-incubated 60 minutes at room temperature, before adding 5 μL/well of 400 nM Fluorescin labeled substrate peptide (Blk/Lyntide substrate, e.g. #R7188/#R7233, Molecular Devices) in KR-buffer. Final peptide substrate concentration in assay is 100 nM. The kinase assay is started by adding 5 μL/well of 8 μM ATP in KR-buffer (final ATP concentration is 2 μM ATP, Km ATP in Lyn IMAP assay). Following incubation for 2 h at room temperature the enzyme reaction is stopped by adding 40 μL/well IMAP Progressive Binding Solution (according to suppliers (Molecular Devices) protocol using 75% 1× buffer A and 25% 1× buffer B with 1:600 Progressive Binding Solution). After 60 min incubation at room temperature in the dark the FP signal is read. Fluorescence at 535 nm is measured using parallel and perpendicular filters to determine differences in rotation due to binding of the phosphorylated substrate peptide to the beads. Values are calculated as percentage of the difference in readout (ΔmPi) of the controls with and without ATP. EC50 values are determined by curve fitting of the experimental results using Activity Base.
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: In Vitro Assay for the Inhibition of BTK Kinase Activity: 1: Test Principle:Mobility-Shift Assay, which is microfluidic chip technology, applies the basic concept of capillary electrophoresis to microfluidic environments. The substrate used for the experiment is a polypeptide with a fluorescent label. Under the action of enzyme in the reaction system, the substrate is transformed into a product, and the charge the substrate carries also changes accordingly. The use of the charge difference between the substrate and the product involved in Mobility-Shift Assay achieves the separating of the two, and they are tested respectively. The test results are expressed by conversion rates.2: Test Method:(1) preparation of samples to be tested: diluted with 100% DMSO to 50 times the final concentration of the reaction, i.e. 25 μmol/L;(2) dilution: 25 μmol/L is the initial concentration, then diluted with 4 times the concentration and diluted with 10 concentration gradients;(3) 100% DMSO was added to the positive control well and the negative control well, respectively;(4) the prepared compounds with 10 concentrations were diluted 10-fold with 1 xkinase buffer, respectively; wherein, the kinase buffer contained hydroxyethyl piperazine ethanesulfonic acid at a concentration of 50 mmol/L and a pH of 7.5, 0.01% dodecyl polyethylene glycol ether, 10 mmol/L magnesium chloride, 2 mmol/L dithiothreitol;(5) preparation of 2.5×enzyme solution: the kinase was added to 1×kinase buffer to form 2.5×enzyme solution;(6) preparation of 2.5×substrate solution: FAM-labeled polypeptide and ATP were added to the 1 xkinase buffer to form 2.5×substrate solution; (7) addition of the enzyme solution to the 384-well plate: 5 μl of 5×compound dissolved in 10% DMSO contained in the 384-well reaction plate, then 10 μl of 2.5×enzyme solution was added, the obtained system was incubated for 10 minutes at room temperature;(8) addition of the substrate solution to the 384-well plate: 10 μl of 2.5×substrate solution was added to the 384-well reaction plate;(9) kinase reaction and termination: after incubation at 28° C. for 1 hour, 25 μl stop solution was added to terminate the reaction; wherein, the stop solution contained hydroxyethyl piperazine ethanesulfonic acid at a concentration of 100 mmol/L and a pH of 7.5, 0.015% dodecyl polyethylene glycol ether, 0.2% surface reagent No. 3, 20 mmol/L ethylenediaminetetraacetic acid; (10) Caliper data reading: conversion rate data was read from Caliper.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: In Vitro Inhibitory Activity Against BTK(wt)/BTK(C481S) (Determination of IC50 Value): The substrate solution was prepared by adding the substrate poly(Glu, Tyr) sodium salt (Sigma Aldrich, St. Louis, Mo.) to the substrate reaction buffer (20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/mL BSA, 0.1 mM Na3VO4, 2 mM DTT and 1% DMSO) (final substrate concentration in the reaction solution was 0.2 μM). Test compound was formulated into stock solutions at 10 mM concentration with 100% DMSO, and 3-fold serial dilution for 10 doses was performed in a 384-well cyclic olefin copolymer LDV microplate. BTK(wt) or BTK(C481S) kinase (recombinant human full-length protein, histidine tag, expressed in insect cells, Invitrogen, Carlsbad, Calif.) was added to the substrate solution and mixed gently (final BTK concentration in the reaction solution was 8 nM). Test compound in 100% DMSO was then added to the kinase reaction mixture by acoustic liquid transfer technology (Echo 550; nanoliter range) (Labcyte Inc, Sunnyvale, Calif.) and incubated for 20 min at room temperature. 33P-ATP (specific activity 10 μCi/μL) was added to the reaction mixture to initiate the reaction, followed by incubation at room temperature for 2 h. A small portion of the reaction mixture was dropped onto P-81 ion exchange filter paper (Whatman). After washing the unbound phosphate from the filter paper with 0.75% phosphate buffer (three times) and drying, the remaining radioactivity on the filter paper was measured. The kinase activity was expressed as the percentage of the remaining kinase activity in the test sample to the kinase activity in the vehicle (dimethyl sulfoxide) blank control. IC50 values were calculated by curve fitting the data obtained using Prism (GraphPad Software).
Measurement: IC50 = 815 nM (pChEMBL 6.090000152587891)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: EGFR Activity Inhibition Assay: In the case of Km ATP, EGFR T790M/L858R protein kinase activity was tested by Caliper mobility shift assay (referring to J Biomol Screen 14:31, 2009).Assay method: the compound to be tested was dissolved in DMSO and then diluted with a kinase buffer solution (50 mM HEPES-pH7.5, 0.0015% Brij-35, 10 mM MgCl2, 2 mM DTT). 5 μl of 10% DMSO with 5-fold final reaction concentration of the compound dissolved was added into a 384-well plate, a control well without the compound was added 5 μl of 10% DMSO, and a control well without kinase activity was added 5 μl of the kinase buffer solution. After adding 10 μl of 2.5-fold diluted EGFR (Cama, Cat. No 08-115, Lot. 13-CBS-0005M) kinase solution, the incubation was performed for 10 minutes at room temperature, and 10 μl of 2.5-fold diluted substrate solution Peptide FAM-P22 (GL Biochem, Cat. No. 112393, Lot. No. P130408-ZB112393) was further added. After being incubated for 60 minutes at 28° C., 25 μl of stopping solution (100 mM HEPES, pH 7.5, 0.015% Brij-35, 0.2% Coating Reagent #3, 50 m MEDTA) was added to terminate the reaction. The conversion ratio data was read on Caliper EZ Reader II (Caliper Life Sciences). The conversion ratio was converted to the inhibition ratio data.A curve was plotted with the concentration of the compound and the inhibition ratio as the abscissa and ordinate values. XLFit excel add-in version 4.3.1 software was used to fit the curve and calculate IC50. Inhibition ratio %=(max-conversion ratio)/(max-min)×100, wherein max refers to the conversion ratio of the control well in which the compound is absent in DMSO and min refers to the conversion ratio of the control well without kinase activity.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Tec, Txk, and ITK Activities Inhibition Assay: The inhibitory activities of the compound to Tec, Txk, and ITK of human were performed by Eurofins Pharma Discovery Services UK Limited (UK) of the United Kingdom. In the case of Km ATP, the radioactive protein kinase method was adopted by the test. The kinase was diluted with buffer solution (20 mM MOPS, 1 mM EDTA, 0.01% Brij-35, 5% Glycerol, 0.1% 6-mercaptoethanol, 1 mg/mL BSA) before the reaction. The compound was dissolved in 100% DMSO and was of 50-fold final reaction concentration.ITK reaction solution included 8 mM MOPS pH 7.0, 0.2 mM EDTA, 0.33 mg/mL myelin basic protein, 10 mM magnesium acetate, and [γ-33P]-ATP (about 500 cpm/pmol), 200 μM ATP-Mg was added, after mixing, the reaction was started, the incubation was performed for 40 minutes at room temperature, and 3% phosphoric acid solution was added to terminate the reaction. 10 μl (reaction solution) was placed on P30 filtration membrane, washed with 75 mM phosphoric acid for 5 minutes, and dried with methanol for one time, and then scintillation counting was performed.Active type Tex reaction solution contained 8 mM MOPS pH 7.0, 0.2 mM EDTA, 1 mM Na3VO4, 5 mM Na-6-phosphoglycerol, 400 μM EFPIYDFLPAKKK, 10 mM magnesium acetate, and [γ-33P]-ATP (about 500 cpm/pmol), 120 μM ATP-Mg was added, after mixing, the reaction was started, the incubation was performed for 40 minutes at room temperature, and 3% phosphoric acid solution was added to terminate the reaction. 10 μl (reaction solution) was placed on P30 filtration membrane, washed with 75 mM phosphoric acid for 5 minutes, and dried with methanol for one time, and then scintillation counting was performed.TxK reaction solution contained 8 mM MOPS pH 7.0, 0.2 mM EDTA, 250 μM GEEPLYWSFPAKKK, 10 mM magnesium acetate, and [γ-33P]-ATP (about 500 cpm/pmol), 200 μM ATP-Mg was added, after mixing, the reaction was started, the incubation was performed for 40 minutes at room temperature, and 3% phosphoric acid solution was added to terminate the reaction, 10 μl (reaction solution) was placed on P30 filtration membrane, washed with 75 mM phosphoric acid for 5 minutes, and dried with methanol for one time, and then scintillation counting was performed.
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Tec, Txk, and ITK Activities Inhibition Assay: The inhibitory activities of the compound to Tec, Txk, and ITK of human were performed by Eurofins Pharma Discovery Services UK Limited (UK) of the United Kingdom. In the case of Km ATP, the radioactive protein kinase method was adopted by the test. The kinase was diluted with buffer solution (20 mM MOPS, 1 mM EDTA, 0.01% Brij-35, 5% Glycerol, 0.1% 6-mercaptoethanol, 1 mg/mL BSA) before the reaction. The compound was dissolved in 100% DMSO and was of 50-fold final reaction concentration.ITK reaction solution included 8 mM MOPS pH 7.0, 0.2 mM EDTA, 0.33 mg/mL myelin basic protein, 10 mM magnesium acetate, and [γ-33P]-ATP (about 500 cpm/pmol), 200 μM ATP-Mg was added, after mixing, the reaction was started, the incubation was performed for 40 minutes at room temperature, and 3% phosphoric acid solution was added to terminate the reaction. 10 μl (reaction solution) was placed on P30 filtration membrane, washed with 75 mM phosphoric acid for 5 minutes, and dried with methanol for one time, and then scintillation counting was performed.Active type Tex reaction solution contained 8 mM MOPS pH 7.0, 0.2 mM EDTA, 1 mM Na3VO4, 5 mM Na-6-phosphoglycerol, 400 μM EFPIYDFLPAKKK, 10 mM magnesium acetate, and [γ-33P]-ATP (about 500 cpm/pmol), 120 μM ATP-Mg was added, after mixing, the reaction was started, the incubation was performed for 40 minutes at room temperature, and 3% phosphoric acid solution was added to terminate the reaction. 10 μl (reaction solution) was placed on P30 filtration membrane, washed with 75 mM phosphoric acid for 5 minutes, and dried with methanol for one time, and then scintillation counting was performed.TxK reaction solution contained 8 mM MOPS pH 7.0, 0.2 mM EDTA, 250 μM GEEPLYWSFPAKKK, 10 mM magnesium acetate, and [γ-33P]-ATP (about 500 cpm/pmol), 200 μM ATP-Mg was added, after mixing, the reaction was started, the incubation was performed for 40 minutes at room temperature, and 3% phosphoric acid solution was added to terminate the reaction, 10 μl (reaction solution) was placed on P30 filtration membrane, washed with 75 mM phosphoric acid for 5 minutes, and dried with methanol for one time, and then scintillation counting was performed.
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Tec, Txk, and ITK Activities Inhibition Assay: The inhibitory activities of the compound to Tec, Txk, and ITK of human were performed by Eurofins Pharma Discovery Services UK Limited (UK) of the United Kingdom. In the case of Km ATP, the radioactive protein kinase method was adopted by the test. The kinase was diluted with buffer solution (20 mM MOPS, 1 mM EDTA, 0.01% Brij-35, 5% Glycerol, 0.1% 6-mercaptoethanol, 1 mg/mL BSA) before the reaction. The compound was dissolved in 100% DMSO and was of 50-fold final reaction concentration.ITK reaction solution included 8 mM MOPS pH 7.0, 0.2 mM EDTA, 0.33 mg/mL myelin basic protein, 10 mM magnesium acetate, and [γ-33P]-ATP (about 500 cpm/pmol), 200 μM ATP-Mg was added, after mixing, the reaction was started, the incubation was performed for 40 minutes at room temperature, and 3% phosphoric acid solution was added to terminate the reaction. 10 μl (reaction solution) was placed on P30 filtration membrane, washed with 75 mM phosphoric acid for 5 minutes, and dried with methanol for one time, and then scintillation counting was performed.Active type Tex reaction solution contained 8 mM MOPS pH 7.0, 0.2 mM EDTA, 1 mM Na3VO4, 5 mM Na-6-phosphoglycerol, 400 μM EFPIYDFLPAKKK, 10 mM magnesium acetate, and [γ-33P]-ATP (about 500 cpm/pmol), 120 μM ATP-Mg was added, after mixing, the reaction was started, the incubation was performed for 40 minutes at room temperature, and 3% phosphoric acid solution was added to terminate the reaction. 10 μl (reaction solution) was placed on P30 filtration membrane, washed with 75 mM phosphoric acid for 5 minutes, and dried with methanol for one time, and then scintillation counting was performed.TxK reaction solution contained 8 mM MOPS pH 7.0, 0.2 mM EDTA, 250 μM GEEPLYWSFPAKKK, 10 mM magnesium acetate, and [γ-33P]-ATP (about 500 cpm/pmol), 200 μM ATP-Mg was added, after mixing, the reaction was started, the incubation was performed for 40 minutes at room temperature, and 3% phosphoric acid solution was added to terminate the reaction, 10 μl (reaction solution) was placed on P30 filtration membrane, washed with 75 mM phosphoric acid for 5 minutes, and dried with methanol for one time, and then scintillation counting was performed.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: BTK Kinase Activity inhibition Assay: Activity of BTK protein kinase was tested by Caliper mobility shift assay (referring to J Biomol Screen 14:31, 2009). The compound of the present disclosure was dissolved in DMSO and then diluted 10-fold with kinase buffer solution (50 mM HEPES-pH 7.5, 0.0015% Brij-35, 10 mM MgCl2, 2 mM DTT). 5 μl of 10% DMSO with 5-fold final reaction concentration of the compound dissolved was added into a 384-well plate, and a control well without the compound and a control well without kinase activity were respectively added 5 μl of 10% DMSO. 10 μl of BTK kinase solution (BTK, Cat. No. 08-080, Carna) with 2.5-fold final reaction concentration was added and mixed with the compound and then incubated for 10 minutes at room temperature, wherein the control well without kinase activity was added 10 μl of kinase buffer solution. 10 μl of a substrate solution of a substrate FAM-labeled SRCtide peptide (Biochem, Cat. No. 112394) and ATP (90 μM) with 2.5-fold final reaction concentration was further added to start the reaction. Then incubation was performed for 10 minutes at room temperature. After incubation for 1 hour 28° C., 25 μl of stopping solution (100 mM HEPES, pH 7.5, 0.015% Brij-35, 0.2% Coating Reagent #3, 50 mM EDTA) was added to terminate the reaction. The conversion ratio data was read on Caliper EZ Reader II (Caliper Life Sciences). The inhibition ratio was calculated and the calculation formula is: inhibition ratio %=(max-conversion)/(max-min)×100 %.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to N-terminal 6His-tagged human BTK (387 to 659 residues) extracted from Trichoplusia ni cell incubated for 2 hrs by LC/MS analysis
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Binding affinity to wildtype BTK (unknown origin) assessed as inhibition constant incubated for 30 mins under dark condition by TR-FRET assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
InChIKey: WDENQIQQYWYTPO-IBGZPJMESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR cytoplasmic domain (668 to 1210 residues) expressed in baculovirus expression system using Z'-lyte-labelled tyr-4 peptide as substrate measured after 1 hr by FRET assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 465.52, ALogP 3.31, HBA 7, HBD 2, PSA 118.51, QED 0.45
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccccc12
InChIKey: LQEATNFJCMVKAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT 1D (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 240.35, ALogP 3.38, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(F)cc12
InChIKey: ALTKABGEMCJWJH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET (unknown origin) by competition binding assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 258.34, ALogP 3.52, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Cl)cc12
InChIKey: XRJGWSMTLAFHBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT 2B (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 274.8, ALogP 4.04, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Br)cc12
InChIKey: JWPAYBAIIARWMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT 2C (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 319.25, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(C)cc12
InChIKey: HTDIOUCPOHFDQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5-HT 2C (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 254.38, ALogP 3.69, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccccc12
InChIKey: LQEATNFJCMVKAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5-HT 1E (unknown origin) by competition binding assay
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 240.35, ALogP 3.38, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(F)cc12
InChIKey: ALTKABGEMCJWJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT 2A (unknown origin) by competition binding assay
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 258.34, ALogP 3.52, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Cl)cc12
InChIKey: XRJGWSMTLAFHBN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET (unknown origin) by competition binding assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 274.8, ALogP 4.04, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Br)cc12
InChIKey: JWPAYBAIIARWMG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET (unknown origin) by competition binding assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 319.25, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(C)cc12
InChIKey: HTDIOUCPOHFDQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT 2B (unknown origin) by competition binding assay
Measurement: Ki = 60.26 nM (pChEMBL 7.21999979019165)
Descriptors: MW 254.38, ALogP 3.69, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccccc12
InChIKey: LQEATNFJCMVKAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT 1D (unknown origin) by competition binding assay
Measurement: Ki = 691.83 nM (pChEMBL 6.159999847412109)
Descriptors: MW 240.35, ALogP 3.38, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(F)cc12
InChIKey: ALTKABGEMCJWJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5-HT 1E (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 258.34, ALogP 3.52, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Cl)cc12
InChIKey: XRJGWSMTLAFHBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT 2A (unknown origin) by competition binding assay
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 274.8, ALogP 4.04, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Br)cc12
InChIKey: JWPAYBAIIARWMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity to 5-HT 2B (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 319.25, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(C)cc12
InChIKey: HTDIOUCPOHFDQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT 2A (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 254.38, ALogP 3.69, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccccc12
InChIKey: LQEATNFJCMVKAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT 1A (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 240.35, ALogP 3.38, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(F)cc12
InChIKey: ALTKABGEMCJWJH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT (unknown origin) by competition binding assay
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 258.34, ALogP 3.52, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Cl)cc12
InChIKey: XRJGWSMTLAFHBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity to 5-HT 1E (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 274.8, ALogP 4.04, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Br)cc12
InChIKey: JWPAYBAIIARWMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT 2A (unknown origin) by competition binding assay
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 319.25, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(C)cc12
InChIKey: HTDIOUCPOHFDQH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT (unknown origin) by competition binding assay
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 254.38, ALogP 3.69, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccccc12
InChIKey: LQEATNFJCMVKAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5-HT 1B (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 240.35, ALogP 3.38, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(F)cc12
InChIKey: ALTKABGEMCJWJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT 1D (unknown origin) by competition binding assay
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 258.34, ALogP 3.52, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Cl)cc12
InChIKey: XRJGWSMTLAFHBN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT (unknown origin) by competition binding assay
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 274.8, ALogP 4.04, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Br)cc12
InChIKey: JWPAYBAIIARWMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT 1D (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 319.25, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(C)cc12
InChIKey: HTDIOUCPOHFDQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT 1D (unknown origin) by competition binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 254.38, ALogP 3.69, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccccc12
InChIKey: LQEATNFJCMVKAC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT 1A (unknown origin) by competition binding assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 240.35, ALogP 3.38, HBA 1, HBD 1, PSA 19.03, QED 0.74
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(F)cc12
InChIKey: ALTKABGEMCJWJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to 5-HT 1B (unknown origin) by competition binding assay
Measurement: Ki = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 258.34, ALogP 3.52, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Cl)cc12
InChIKey: XRJGWSMTLAFHBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT 1D (unknown origin) by competition binding assay
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 274.8, ALogP 4.04, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(Br)cc12
InChIKey: JWPAYBAIIARWMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT 1A (unknown origin) by competition binding assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 319.25, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.76
Compound (SMILES): C=CCN(CC=C)CCc1c[nH]c2ccc(C)cc12
InChIKey: HTDIOUCPOHFDQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT 1A (unknown origin) by competition binding assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 254.38, ALogP 3.69, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): O=C(c1cccc(F)c1)N1CCc2oc(-c3ccc(F)cn3)nc2C1
InChIKey: GNTAXZMHSFRNIX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 341.32, ALogP 3.21, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): CCCN(CCCCOc1ccc2ccnn2c1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: JQXMVFBXXAKVDC-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged Galphai3 after 10 mins by BRET assay
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 393.53, ALogP 4.47, HBA 5, HBD 1, PSA 50, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2N1
InChIKey: RWMHVMBWEZTTSB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2S receptor expressed in HEK293T cell membranes coexpressing Galphao1 assessed as induction of nucleotide exchange preincubated for 30 mins followed by addition of [35S]GTPgammaS measured after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 476.58, ALogP 3.49, HBA 6, HBD 3, PSA 97.9, QED 0.45
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2O
InChIKey: FPVHORFNDSKMPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: 5-HT1A Receptor Agonism Activity Test: The 5-HT1A receptor agonism activity test (The agonism activity of test compounds on 5-HT1A receptor expressing human recombinant 5-HT1A receptor in HEK293 cells) was performed using LANCE cAMP 384 Kit (Product of USA PerkinElmer Inc.). The 5-HT1A receptor agonism activity of test compounds was evaluated through their inhibition on cAMP production in HEK293 cells. cAMP concentration test was performed according to the method documented in the kit instructions. The concentration of the test compounds was 0.1 nM-10000 nM, 8-OH-DPAT was used as a positive control, EC50 value was calculated by the Excelfit software.
Measurement: EC50 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 424.57, ALogP 2.96, HBA 7, HBD 1, PSA 61.6, QED 0.7
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIKey: IFPHRQQBRZZIOQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to human PI3Kdelta (R108 to Q1044 residues) expressed in mammalian expression system by Kinomescan assay
Measurement: Kd = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 412.38, ALogP 0.6, HBA 10, HBD 1, PSA 115.41, QED 0.77
Compound (SMILES): CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(NC(C)=O)c4)n3n2)c1
InChIKey: WEQRXDXDFLBIDK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of GST tagged recombinant human DYRK1B expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 400.44, ALogP 4.06, HBA 6, HBD 3, PSA 100.42, QED 0.47
Compound (SMILES): NC(=O)C[C@H](N)C(=O)N1CCC(Nc2ccc3c(c2)CN(S(=O)(=O)c2ccc(O)cc2O)C3)CC1
InChIKey: UDNJJABYGHGSGZ-IBGZPJMESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Binding affinity to N-terminal His6-SUMO tagged recombinant human PDK2 by isothermal titration calorimetry
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 503.58, ALogP 0.41, HBA 8, HBD 5, PSA 179.29, QED 0.36
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIKey: JUSWPUDQOKINJO-MAUKXSAKSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of human CSK
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 581.57, ALogP 5.29, HBA 7, HBD 2, PSA 118.51, QED 0.31
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCN(c2cccc3[nH]c(=O)oc23)CC1
InChIKey: VQKRYESCJYNAOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in F1pIn CHO cells assessed as increase in forskolin-mediated cAMP accumulation incubated for 30 mins by AlphaScreen assay
Measurement: EC50 = 0.096 nM (pChEMBL 10.020000457763672)
Descriptors: MW 408.46, ALogP 2.06, HBA 6, HBD 1, PSA 82.02, QED 0.7
Compound (SMILES): O=C(NO)c1ccc(CNc2cccc3cccnc23)cc1
InChIKey: BPDQUKCPNSRTTR-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length recombinant human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in insect cells using RHK-K(Ac)-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 293.33, ALogP 2.97, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): CCCN(CCCCOc1ccc2ccnn2c1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: JQXMVFBXXAKVDC-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged GalphaoA after 10 mins by BRET assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 393.53, ALogP 4.47, HBA 5, HBD 1, PSA 50, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2N1
InChIKey: RWMHVMBWEZTTSB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human D2SR expressed in HEK293T cells co-expressing (EA)beta-arrestin2 and GRK2 assessed as induction of beta-arrestin2 recruitment after 5 hrs by chemiluminescence assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 476.58, ALogP 3.49, HBA 6, HBD 3, PSA 97.9, QED 0.45
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2O
InChIKey: FPVHORFNDSKMPV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: D2 Receptor Antagonism Activity Test: The D2 receptor antagonism activity test (The antagonism activity of test compounds on D2 receptor expressing human recombinant D2 receptor in HEK293 cells) was performed using LANCE cAMP 384 Kit (Product of USA PerkinElmer Inc.). The D2 antagonism activity of test compounds was evaluated through their inhibition on dopamine-induced decrease of cAMP production in HEK293 cells. cAMP concentration test was performed according to the method documented in the kit instructions. The concentration of the test compounds was 0.1 nM-10000 nM, risperidone was used as a positive control, IC50 value was calculated by the Excelfit software
Measurement: IC50 = 6.89 nM (pChEMBL 8.15999984741211)
Descriptors: MW 424.57, ALogP 2.96, HBA 7, HBD 1, PSA 61.6, QED 0.7
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIKey: IFPHRQQBRZZIOQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding affinity to human mTOR (L1382 to W2549 residues) expressed in mammalian expression system at 10 uM
Measurement: Kd = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 412.38, ALogP 0.6, HBA 10, HBD 1, PSA 115.41, QED 0.77
Compound (SMILES): CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(NC(C)=O)c4)n3n2)c1
InChIKey: WEQRXDXDFLBIDK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of GST tagged recombinant human DYRK2 expressed in Escherichia coli using using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 400.44, ALogP 4.06, HBA 6, HBD 3, PSA 100.42, QED 0.47
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIKey: JUSWPUDQOKINJO-MAUKXSAKSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of human ERBB4
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 581.57, ALogP 5.29, HBA 7, HBD 2, PSA 118.51, QED 0.31
Compound (SMILES): O=C1COc2ccccc2N1CCCN1CCN(c2cccc3[nH]c(=O)oc23)CC1
InChIKey: VQKRYESCJYNAOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human dopamine D2L receptor expressed in F1pIn CHO cells assessed as induction of ERK1/2 phosphorylation incubated for 5 mins by AlphaScreen assay
Measurement: EC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 408.46, ALogP 2.06, HBA 6, HBD 1, PSA 82.02, QED 0.7
Compound (SMILES): O=C(NO)c1ccc(CNc2cccc3cccnc23)cc1
InChIKey: BPDQUKCPNSRTTR-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length recombinant human C-terminal GST-tagged HDAC2 expressed in baculovirus infected insect cells using RHK-K(Ac)-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 293.33, ALogP 2.97, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): CCCN(CCCCOc1ccc2ccnn2c1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: JQXMVFBXXAKVDC-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells coexpressing renilla luciferase 2-tagged GalphaoB after 10 mins by BRET assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 393.53, ALogP 4.47, HBA 5, HBD 1, PSA 50, QED 0.55
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCCN(c4ccc(O)c5[nH]c(=O)ccc45)CC3)cc2N1
InChIKey: RWMHVMBWEZTTSB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells assessed as reduction in tail current at -40 holding potential by automated patch-clamp assay
Measurement: IC50 = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 476.58, ALogP 3.49, HBA 6, HBD 3, PSA 97.9, QED 0.45
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2O
InChIKey: FPVHORFNDSKMPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: 5-HT2A Receptor Antagonism Activity Test: The 5-HT2A receptor antagonism activity test (The antagonism activity of test compounds on 5-HT2A receptor expressing human recombinant 5-HT2A receptor in CHO-K1 cells) was performed using FLIPR Calcium 5 Assay Kit (Product of Molecular Devices USA Inc.) according to the method documented in the kit instructions. The concentration of the test compounds was 0.1 nM-10000 nM and risperidone was used as a positive control. Test method is as follows: On the first day the seed cells are placed in T-175 flask containing 25 ml growth medium (F-12 nutrient mixture+10% FBS+1% penicillin/streptomycin+1.2% 50 mg/ml Geneticin) at a density of 14 million per bottle, cells were cultured under 37° C./5% CO2/humidified conditions for 24 hours; On the next day the seed cells were inoculated to the 384-well cell culture plate (each well containing 20,000 cells), the growth medium was replaced by 50 μL detecting medium (F-12 nutrient mixture+1.5% activated carbon-treated FBS), the cells were cultured under 37° C./5% CO2/humidified conditions for 16 hours; On the third day the medium was removed, each well of the cells plates were added with 24 μL freshly prepared loading dye solution (formulated according to the instructions), the plates were placed in an incubator and incubated under 37° C./5% CO2/humidified conditions for 120 minutes; transfer 6 μL test compound solution to the assay plate and gently shaking for one minute, incubated under 37° C./5% CO2/humidified conditions for 30 minutes; each well of the assay plate was added with 10 μL freshly prepared α-methyl-5-hydroxytryptamine solution (1.2 M, the final concentration of α-methyl-5-hydroxytryptamine is 300 nM), data were detected and analyzed by FLIPR (Product of US Molecular Devices Corporation). Inhibition rate of the compounds at different concentrations was calculated, IC50 value was calculated by the Excelfit software
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 424.57, ALogP 2.96, HBA 7, HBD 1, PSA 61.6, QED 0.7
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIKey: IFPHRQQBRZZIOQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00750
Assay: Binding affinity to human PI3KC2beta (M1 to L1634 residues) expressed in mammalian expression system by Kinomescan assay
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 412.38, ALogP 0.6, HBA 10, HBD 1, PSA 115.41, QED 0.77
Compound (SMILES): CC(=O)Nc1cccc(Nc2ccc3ncc(-c4cccc(NC(C)=O)c4)n3n2)c1
InChIKey: WEQRXDXDFLBIDK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43781
Assay: Inhibition of GST tagged recombinant human DYRK3 expressed in Escherichia coli using woodtide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 400.44, ALogP 4.06, HBA 6, HBD 3, PSA 100.42, QED 0.47
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C1CC1
InChIKey: JUSWPUDQOKINJO-MAUKXSAKSA-N
Target: Tyrosine-protein kinase Fgr (SINGLE PROTEIN), Homo sapiens
UniProt: P09769
Assay: Inhibition of human FGR
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 581.57, ALogP 5.29, HBA 7, HBD 2, PSA 118.51, QED 0.31
Compound (SMILES): O=C(NO)c1ccc(CNc2cccc3cccnc23)cc1
InChIKey: BPDQUKCPNSRTTR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human C-terminal FLAG/His-tagged HDAC1 expressed in baculovirus infected sf21 cells using RHK-K(Ac)-AMC as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 293.33, ALogP 2.97, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): CCCN(CCCCOc1ccc2ccnn2c1)[C@@H]1CCc2c(O)cccc2C1
InChIKey: JQXMVFBXXAKVDC-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at N-terminal flag-tagged D2S receptor (unknown origin) expressed in HEK293 cells assessed as induction of renilla luciferase 2-tagged beta-arrestin-1 recruitment after 15 mins by BRET assay
Measurement: EC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 393.53, ALogP 4.47, HBA 5, HBD 1, PSA 50, QED 0.55
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCN(c3cccc4sccc34)CC1)CCCC2O
InChIKey: FPVHORFNDSKMPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: 5-HT1A Receptor Agonism Activity Test: The 5-HT1A receptor agonism activity test (The agonism activity of test compounds on 5-HT1A receptor expressing human recombinant 5-HT1A receptor in HEK293 cells) was performed using LANCE cAMP 384 Kit (Product of USA PerkinElmer Inc.). The 5-HT1A receptor agonism activity of test compounds was evaluated through their inhibition on cAMP production in HEK293 cells. cAMP concentration test was performed according to the method documented in the kit instructions. The concentration of the test compounds was 0.1 nM-10000 nM, 8-OH-DPAT was used as a positive control, EC50 value was calculated by the Excelfit software.
Measurement: EC50 = 60.3 nM (pChEMBL 7.21999979019165)
Descriptors: MW 424.57, ALogP 2.96, HBA 7, HBD 1, PSA 61.6, QED 0.7
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIKey: IFPHRQQBRZZIOQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Binding affinity to human VPS34 (S282 to H879 residues) expressed in mammalian expression system by Kinomescan assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 412.38, ALogP 0.6, HBA 10, HBD 1, PSA 115.41, QED 0.77