lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)cc(N(CC(=O)NCCN)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: LJMAHXISETVHHT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.53, ALogP 2.26, HBA 9, HBD 2, PSA 120.42, QED 0.39
Compound (SMILES): COc1cc(OC)cc(N(CC(=O)O)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: URSLNMLJDNMYJS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.44, ALogP 3.27, HBA 8, HBD 1, PSA 102.6, QED 0.49
Compound (SMILES): CNC[C@H](O)CN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
InChIKey: LCWWFMHHNQAPDZ-IBGZPJMESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 448.53, ALogP 2.77, HBA 9, HBD 2, PSA 97.56, QED 0.4
Compound (SMILES): COc1cc(OC)cc(N(CCCN2[C@@H](C)CC[C@@H]2C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: NQEIXHXOMZOMCJ-GUTACTQSSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.65, ALogP 5.45, HBA 8, HBD 0, PSA 68.54, QED 0.3
Compound (SMILES): CNCCCN(c1cc(OC)cc(OC)c1)c1ccc2ncc(-c3cnn(C)c3)nc2c1
InChIKey: WEASQIMFKRBYLI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.53, ALogP 3.8, HBA 8, HBD 1, PSA 77.33, QED 0.4
Compound (SMILES): CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2[C@@H]2CCOC2)C1
InChIKey: NKOJNOBJGYTLLZ-QGZVFWFLSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Displacement of biotinylated ligand from recombinant His-tagged TAF1 bromodomain 1 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 424.48, ALogP 3.03, HBA 7, HBD 1, PSA 77.21, QED 0.7
Compound (SMILES): COc1cc(OC)cc(N(CCCNCC(F)(F)F)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: IQAIXSLQDLQWKO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.53, ALogP 4.73, HBA 8, HBD 1, PSA 77.33, QED 0.32
Compound (SMILES): COc1cc(OC)cc(N(CCCN2CCCC2(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1.Cl
InChIKey: MXVLJTMBTSLDPM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 500.65, ALogP 5.45, HBA 8, HBD 0, PSA 68.54, QED 0.3
Compound (SMILES): CO[C@H]1C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1NC(=O)c1ccc(Cl)s1
InChIKey: WTMBDSYSYGKVRA-BVGQSLNGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Protein construct 	Rabbit Factor Xa purchased from Enzyme Research Laboratories (Lot: RBXa 330L)        Rabbit Factor Xa is prepared from homogeneous Rabbit Factor X by activation with Russells' Viper Venom. 	Reconstituted purchased 0.10 mg to 1.55 mg/ml in 20 mM Tris-HCl/ 0.7 M NaCl/ pH 7.4Compounds 	The 55 compounds were obtained from the K4DD collaboration partners:  	Sheraz Gul 	European Screening Port GmbHBuffers 	Coupling buffer :  	10 mM sodium acetate, pH 5.0 	Immobilisation : HBS- N, pH 7.5 	10 mM HEPES, 150 mM NaCl 	Assay running buffer : HBS-NP + 2 mM CaCl2 + 2% DMSO 	20 mM HEPES, 150 mM NaCl, 2 mM CaCl2, 0.05% Tween 20, 2% DMSO 	Sample buffer :  	Identical to assay running buffer 	Regeneration solution : 	 identical to assay running bufferKinetic titration experiments of 50 ug/ mL FXa immobilised onto a CM5 chip using standard amine coupling chemistry for use with SPR at 25C.Compounds assayed against the surface in a 1:3 dilution series in 2% DMSO
Measurement: Kd = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 489.96, ALogP 3.85, HBA 6, HBD 2, PSA 89.43, QED 0.55
Compound (SMILES): COc1cc(OC)cc(N(CC(=O)NCCN2CCCC2)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1
InChIKey: MJCHRWOPCVDEGN-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.62, ALogP 3.4, HBA 9, HBD 1, PSA 97.64, QED 0.34
Compound (SMILES): COc1cc(OC)cc(N(CCN2CCC(C(C)(C)O)CC2)c2ccc3ncc(-c4cnn(C(C)C)c4)nc3c2)c1
InChIKey: DDUJNWDXTYPSCS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) transfected in mouse BA/F3 cells assessed as decrease in cell proliferation in presence of mouse IL3 after 24 hrs by Alamar blue assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.73, ALogP 5.71, HBA 9, HBD 1, PSA 88.77, QED 0.26
Compound (SMILES): CO[C@]1(C(F)(F)F)CC[C@]2(CC1)NC(=O)C(c1cc(-c3ccc(Cl)cc3)ccc1C)=C2O
InChIKey: WWNQMNAOMGKWKD-YHBQERECSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Human ACC2 Enzyme Assay: For the assay, 50 nl of a 100-times concentrated solution of the test substance in DMSO were pipetted into a white low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2.5 μl of a solution of hACC2 in assay buffer [50 mM HEPES/NaOH pH 7.5, 2 mM MgCl2, 2 mM potassium citrate, 12 mM NaHCO3, 2 mM dithiothreitol (DTT), 0.005% (w/v) bovine serum albumin (BSA)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the enzyme reaction. The enzyme reaction was then started by addition of 2.5 μl of a solution of adenosine triphosphate (ATP, 100 μM=>final concentration in 5 μl of assay volume: 50 μM) and acetyl-CoA (20 μM=>final concentration in 5 μl assay volume: 10 μM) in assay buffer, and the resulting mixture was incubated at 22 °C. for the reaction time of 45 min. The concentration of the hACC2 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the range of 2 ng/μl. The reaction was stopped by addition of 2.5 μl of the "ADP-GLO reagent" (1:1.5-times diluted), and the resulting mixture was incubated at 22 °C. for 1 h to convert the unreacted ATP completely into cAMP. 2.5 μl of the "kinase detection reagent" were then added (1.2-times more concentrated than recommended by the manufacturer), the resulting mixture was incubated at 22 °C. for 1 h and the luminescence was then measured using a suitable measuring instrument (Viewlux or Topcount from Perkin-Elmer or Pherastar from BMG Labtechnologies).
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 465.9, ALogP 5.97, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1cccc2c(N)nccc12
InChIKey: JETCTCUSGZDEGL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition Assay: In a similar manner to Experimental Example 1, the % inhibitory activity (concentration of the compound 1.0 μM) and the IC50 values of the inventive compound of Example 1 against various kinases were obtained by using Kinase Profiling Service (Invitrogen) according to the manufacturer's instructions.
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 464.45, ALogP 5.65, HBA 4, HBD 3, PSA 97.11, QED 0.36
Compound (SMILES): CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2[C@@H]2CCOC2)C1
InChIKey: NKOJNOBJGYTLLZ-QGZVFWFLSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Displacement of biotinylated ligand from recombinant His-tagged TAF1 bromodomain 2 (unknown origin) measured after 10 mins by TR-FRET assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 424.48, ALogP 3.03, HBA 7, HBD 1, PSA 77.21, QED 0.7
Compound (SMILES): CO[C@H]1C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C[C@@H]1NC(=O)c1ccc(Cl)s1
InChIKey: WTMBDSYSYGKVRA-BVGQSLNGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Recombinant Factor Xa was immobilized on a Biacore CM5 chip at 25 degrees C with a flow rate of 10 uL/min using amine coupling 10 mM NaPP, pH 7,4, according to Biacore standard protocol. Factor Xa was applied at a concentration of 10 ug/mL. Contact time between 6-10 min, depending on the stability of the protein.Kinetic titration experiments were performed at 25 degrees C with a flow rate of 30 uL/min, a sample contact time of 120 s and a dissociation time of 300 s in running buffer containing 2% DMSO. Solvent correction cycles (eight correction points, 1.4% - 2.8% DMSO) were run at the beginning, in the middle and the end of the successive series. For surface conditioning ten start-up cycles (buffer injections) were run. Data points were collected at a sample rate of 10 Hz. Data sets were processed and analyzed using the software Biacore 4000 Evaluation. Solvent corrected and double-referenced association and dissociation phase data were fitted to a simple 1:1 interaction model with mass transport limitations
Measurement: Kd = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 489.96, ALogP 3.85, HBA 6, HBD 2, PSA 89.43, QED 0.55
Compound (SMILES): CO[C@]1(C(F)(F)F)CC[C@]2(CC1)NC(=O)C(c1cc(-c3ccc(Cl)cc3)ccc1C)=C2O
InChIKey: WWNQMNAOMGKWKD-YHBQERECSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Human ACC2 Enzyme Assay: For the assay, 50 nl of a 100-times concentrated solution of the test substance in DMSO were pipetted into a white low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2.5 μl of a solution of hACC2 in assay buffer [50 mM HEPES/NaOH pH 7.5, 2 mM MgCl2, 2 mM potassium citrate, 12 mM NaHCO3, 2 mM dithiothreitol (DTT), 0.005% (w/v) bovine serum albumin (BSA)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the enzyme reaction. The enzyme reaction was then started by addition of 2.5 μl of a solution of adenosine triphosphate (ATP, 100 μM=>final concentration in 5 μl of assay volume: 50 μM) and acetyl-CoA (20 μM=>final concentration in 5 μl assay volume: 10 μM) in assay buffer, and the resulting mixture was incubated at 22 °C. for the reaction time of 45 min. The concentration of the hACC2 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the range of 2 ng/μl. The reaction was stopped by addition of 2.5 μl of the "ADP-GLO reagent" (1:1.5-times diluted), and the resulting mixture was incubated at 22 °C. for 1 h to convert the unreacted ATP completely into cAMP. 2.5 μl of the "kinase detection reagent" were then added (1.2-times more concentrated than recommended by the manufacturer), the resulting mixture was incubated at 22 °C. for 1 h and the luminescence was then measured using a suitable measuring instrument (Viewlux or Topcount from Perkin-Elmer or Pherastar from BMG Labtechnologies).
Measurement: IC50 = 4150 nM (pChEMBL 5.380000114440918)
Descriptors: MW 465.9, ALogP 5.97, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2[C@@H]2CCOC2)C1
InChIKey: NKOJNOBJGYTLLZ-QGZVFWFLSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: TR-FRET Binding Assay: His/Flag epitope tagged CBP was cloned, expressed, and purified to homogeneity. CBP binding and inhibition was assessed by monitoring the engagement of a biotinylated small molecule compound with the target using the TR-FRET assay technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate CBP (4 nM final) was combined with biotin-ligand (60 nM final) in 50 mM HEPES (pH 7.5), 50 mM NaCl, 1 mM TCEP, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 0.2% DMSO) or compound dilution series in DMSO. After 10 minutes incubation at room temperature, a mixture Eu-W1024 Anti-6×His antibody (6×His disclosed as SEO ID NO: 3) (Perkin Elmer AD0110) and SureLight Allophycocyanin-Streptavidin (APC-SA, Perkin Elmer CR130-100) were added to a final concentrations of 0.2 nMolar antibody and 50 nMolar APC-SA, respectively. After twenty minutes of equilibration, the plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 424.48, ALogP 3.03, HBA 7, HBD 1, PSA 77.21, QED 0.7
Compound (SMILES): CO[C@]1(C(F)(F)F)CC[C@]2(CC1)NC(=O)C(c1cc(-c3ccc(Cl)cc3)ccc1C)=C2O
InChIKey: WWNQMNAOMGKWKD-YHBQERECSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Human ACC2 Enzyme Assay: For the assay, 50 nl of a 100-times concentrated solution of the test substance in DMSO were pipetted into a white low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2.5 μl of a solution of hACC2 in assay buffer [50 mM HEPES/NaOH pH 7.5, 2 mM MgCl2, 2 mM potassium citrate, 12 mM NaHCO3, 2 mM dithiothreitol (DTT), 0.005% (w/v) bovine serum albumin (BSA)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the enzyme reaction. The enzyme reaction was then started by addition of 2.5 μl of a solution of adenosine triphosphate (ATP, 100 μM=>final concentration in 5 μl of assay volume: 50 μM) and acetyl-CoA (20 μM=>final concentration in 5 μl assay volume: 10 μM) in assay buffer, and the resulting mixture was incubated at 22 °C. for the reaction time of 45 min. The concentration of the hACC2 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the range of 2 ng/μl. The reaction was stopped by addition of 2.5 μl of the "ADP-GLO reagent" (1:1.5-times diluted), and the resulting mixture was incubated at 22 °C. for 1 h to convert the unreacted ATP completely into cAMP. 2.5 μl of the "kinase detection reagent" were then added (1.2-times more concentrated than recommended by the manufacturer), the resulting mixture was incubated at 22 °C. for 1 h and the luminescence was then measured using a suitable measuring instrument (Viewlux or Topcount from Perkin-Elmer or Pherastar from BMG Labtechnologies).
Measurement: IC50 = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 465.9, ALogP 5.97, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): CC(=O)N1CCc2c(c(Nc3ccc(-c4cnn(C)c4)cc3F)nn2[C@@H]2CCOC2)C1
InChIKey: NKOJNOBJGYTLLZ-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: AlphaLisa Binding Assay: His/Flag epitope tagged BRD4 BD142-168 was cloned, expressed, and purified to. BRD4 binding and inhibition was assessed by monitoring the engagement of biotinylated H4-tetraacetyl peptide (New England Peptide, NEP2069-1/13) with the target using the AlphaLisa technology (Perkin-Elmer). Specifically, in a 384 well ProxiPlate BRD4(BD1) (30 nM final) was combined with peptide (200 nM final) in 40 mM HEPES (pH 7.0), 40 mM NaCl, 1 mM DTT, 0.01% (w/v) BSA, and 0.008% (w/v) Brij-35 either in the presence of DMSO (final 1.2% DMSO) or compound dilution series in DMSO. After 20 minutes incubation at room temperature Alpha streptavidin donor beads and AlphaLisa anti-Flag acceptor beads were added to a final concentration of 10 ug/mL each. After three hours equilibration plates were read on an Envision instrument and IC50s calculated using a four parameter non-linear curve fit.
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
Descriptors: MW 424.48, ALogP 3.03, HBA 7, HBD 1, PSA 77.21, QED 0.7
Compound (SMILES): CO[C@]1(C(F)(F)F)CC[C@]2(CC1)NC(=O)C(c1cc(-c3ccc(Cl)cc3)ccc1C)=C2O
InChIKey: WWNQMNAOMGKWKD-YHBQERECSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Human ACC2 Enzyme Assay: For the assay, 50 nl of a 100-times concentrated solution of the test substance in DMSO were pipetted into a white low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2.5 μl of a solution of hACC2 in assay buffer [50 mM HEPES/NaOH pH 7.5, 2 mM MgCl2, 2 mM potassium citrate, 12 mM NaHCO3, 2 mM dithiothreitol (DTT), 0.005% (w/v) bovine serum albumin (BSA)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the enzyme reaction. The enzyme reaction was then started by addition of 2.5 μl of a solution of adenosine triphosphate (ATP, 100 μM=>final concentration in 5 μl of assay volume: 50 μM) and acetyl-CoA (20 μM=>final concentration in 5 μl assay volume: 10 μM) in assay buffer, and the resulting mixture was incubated at 22 °C. for the reaction time of 45 min. The concentration of the hACC2 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the range of 2 ng/μl. The reaction was stopped by addition of 2.5 μl of the "ADP-GLO reagent" (1:1.5-times diluted), and the resulting mixture was incubated at 22 °C. for 1 h to convert the unreacted ATP completely into cAMP. 2.5 μl of the "kinase detection reagent" were then added (1.2-times more concentrated than recommended by the manufacturer), the resulting mixture was incubated at 22 °C. for 1 h and the luminescence was then measured using a suitable measuring instrument (Viewlux or Topcount from Perkin-Elmer or Pherastar from BMG Labtechnologies).
Measurement: IC50 = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 465.9, ALogP 5.97, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): CO[C@]1(C(F)(F)F)CC[C@]2(CC1)NC(=O)C(c1cc(-c3ccc(Cl)cc3)ccc1C)=C2O
InChIKey: WWNQMNAOMGKWKD-YHBQERECSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Human ACC2 Enzyme Assay: For the assay, 50 nl of a 100-times concentrated solution of the test substance in DMSO were pipetted into a white low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2.5 μl of a solution of hACC2 in assay buffer [50 mM HEPES/NaOH pH 7.5, 2 mM MgCl2, 2 mM potassium citrate, 12 mM NaHCO3, 2 mM dithiothreitol (DTT), 0.005% (w/v) bovine serum albumin (BSA)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the enzyme reaction. The enzyme reaction was then started by addition of 2.5 μl of a solution of adenosine triphosphate (ATP, 100 μM=>final concentration in 5 μl of assay volume: 50 μM) and acetyl-CoA (20 μM=>final concentration in 5 μl assay volume: 10 μM) in assay buffer, and the resulting mixture was incubated at 22 °C. for the reaction time of 45 min. The concentration of the hACC2 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the range of 2 ng/μl. The reaction was stopped by addition of 2.5 μl of the "ADP-GLO reagent" (1:1.5-times diluted), and the resulting mixture was incubated at 22 °C. for 1 h to convert the unreacted ATP completely into cAMP. 2.5 μl of the "kinase detection reagent" were then added (1.2-times more concentrated than recommended by the manufacturer), the resulting mixture was incubated at 22 °C. for 1 h and the luminescence was then measured using a suitable measuring instrument (Viewlux or Topcount from Perkin-Elmer or Pherastar from BMG Labtechnologies).
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 465.9, ALogP 5.97, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): CO[C@]1(C(F)(F)F)CC[C@]2(CC1)NC(=O)C(c1cc(-c3ccc(Cl)cc3)ccc1C)=C2O
InChIKey: WWNQMNAOMGKWKD-YHBQERECSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Human ACC2 Enzyme Assay: For the assay, 50 nl of a 100-times concentrated solution of the test substance in DMSO were pipetted into a white low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2.5 μl of a solution of hACC2 in assay buffer [50 mM HEPES/NaOH pH 7.5, 2 mM MgCl2, 2 mM potassium citrate, 12 mM NaHCO3, 2 mM dithiothreitol (DTT), 0.005% (w/v) bovine serum albumin (BSA)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the enzyme reaction. The enzyme reaction was then started by addition of 2.5 μl of a solution of adenosine triphosphate (ATP, 100 μM=>final concentration in 5 μl of assay volume: 50 μM) and acetyl-CoA (20 μM=>final concentration in 5 μl assay volume: 10 μM) in assay buffer, and the resulting mixture was incubated at 22 °C. for the reaction time of 45 min. The concentration of the hACC2 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the range of 2 ng/μl. The reaction was stopped by addition of 2.5 μl of the "ADP-GLO reagent" (1:1.5-times diluted), and the resulting mixture was incubated at 22 °C. for 1 h to convert the unreacted ATP completely into cAMP. 2.5 μl of the "kinase detection reagent" were then added (1.2-times more concentrated than recommended by the manufacturer), the resulting mixture was incubated at 22 °C. for 1 h and the luminescence was then measured using a suitable measuring instrument (Viewlux or Topcount from Perkin-Elmer or Pherastar from BMG Labtechnologies).
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 465.9, ALogP 5.97, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): CO[C@]1(C(F)(F)F)CC[C@]2(CC1)NC(=O)C(c1cc(-c3ccc(Cl)cc3)ccc1C)=C2O
InChIKey: WWNQMNAOMGKWKD-YHBQERECSA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Human ACC2 Enzyme Assay: For the assay, 50 nl of a 100-times concentrated solution of the test substance in DMSO were pipetted into a white low-volume 384-well microtitre plate (Greiner Bio-One, Frickenhausen, Germany), 2.5 μl of a solution of hACC2 in assay buffer [50 mM HEPES/NaOH pH 7.5, 2 mM MgCl2, 2 mM potassium citrate, 12 mM NaHCO3, 2 mM dithiothreitol (DTT), 0.005% (w/v) bovine serum albumin (BSA)] were added and the mixture was incubated for 15 min to allow prebinding of the substances to the enzyme prior to the enzyme reaction. The enzyme reaction was then started by addition of 2.5 μl of a solution of adenosine triphosphate (ATP, 100 μM=>final concentration in 5 μl of assay volume: 50 μM) and acetyl-CoA (20 μM=>final concentration in 5 μl assay volume: 10 μM) in assay buffer, and the resulting mixture was incubated at 22 °C. for the reaction time of 45 min. The concentration of the hACC2 was adjusted to the respective activity of the enzyme and set such that the assay was carried out in the linear range. Typical concentrations were in the range of 2 ng/μl. The reaction was stopped by addition of 2.5 μl of the "ADP-GLO reagent" (1:1.5-times diluted), and the resulting mixture was incubated at 22 °C. for 1 h to convert the unreacted ATP completely into cAMP. 2.5 μl of the "kinase detection reagent" were then added (1.2-times more concentrated than recommended by the manufacturer), the resulting mixture was incubated at 22 °C. for 1 h and the luminescence was then measured using a suitable measuring instrument (Viewlux or Topcount from Perkin-Elmer or Pherastar from BMG Labtechnologies).
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 465.9, ALogP 5.97, HBA 3, HBD 2, PSA 58.56, QED 0.59
Compound (SMILES): CC(Nc1ncnc2[nH]cnc12)c1cc2ccccc2c(=O)n1-c1ccccc1
InChIKey: YJNXUORNGCBKSX-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 382.43, ALogP 3.83, HBA 6, HBD 2, PSA 88.49, QED 0.49
Compound (SMILES): O=C(O)C(F)(F)F.O=C(O)[C@]1(Cc2cccc(Nc3cc[nH]n3)n2)CC[C@@H](Oc2cccc(C(F)(F)F)c2F)CC1
InChIKey: GAJMXTVYYHVIRS-PGIBDOGXSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human full-length N-terminal GST-tagged Aurora B/His-tagged INCENP (803 to 916 residues) using kemptide as substrate and [gamma33P]ATP after 45 mins by liquid scintillation counting method
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 478.45, ALogP 5.34, HBA 5, HBD 3, PSA 100.13, QED 0.4
Compound (SMILES): Cc1cc(C)c2nc(N3CCN(C)CC3)nc(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)c2c1
InChIKey: AHNAYMZZZSSBDG-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 > 2507 nM (pChEMBL 5.60099983215332)
Descriptors: MW 498.61, ALogP 5, HBA 6, HBD 2, PSA 73.39, QED 0.39
Compound (SMILES): Fc1c(Cl)cccc1O[C@H]1CC[C@](Cc2cccc(Nc3cc[nH]n3)n2)(c2n[nH]c(=S)o2)CC1
InChIKey: MCVWAVHQVAZAKZ-CWSKOGRWSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human full-length N-terminal GST-tagged Aurora B/His-tagged INCENP (803 to 916 residues) using kemptide as substrate and [gamma33P]ATP after 45 mins by liquid scintillation counting method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 500.99, ALogP 5.89, HBA 7, HBD 3, PSA 104.65, QED 0.27
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4[N+](=O)[O-])ccc3o2)cc1
InChIKey: RXIMRUWPEOGLRS-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 20 to 40 mins by malachite green dye based fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 595.57, ALogP 4.91, HBA 10, HBD 2, PSA 204.65, QED 0.17
Compound (SMILES): CC(C)(C)c1cnc(CSc2cnc(NC(=O)N3CCNCC3)s2)o1
InChIKey: YTFMKHAFPHBMNE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full-length N-terminal GST-tagged human CDK9 (1 to 372 residues)/full-length His6-tagged human cyclin T1 (1 to 726 residues) expressed in baculovirus expression system using 5'FAM-RRRFRPASPLRGPPK-COOH as substrate after 30 mins by microfluidic assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 381.53, ALogP 3.16, HBA 7, HBD 2, PSA 83.29, QED 0.79
Compound (SMILES): Cc1ccc2nc(N3CC=CC3)nc(NCc3ccc(NC(=O)C4CCN(Cc5ccccc5)CC4)cc3)c2c1
InChIKey: WNJZFQIJHPAMLL-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 532.69, ALogP 5.78, HBA 6, HBD 2, PSA 73.39, QED 0.28
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]c(Cl)nc34)n(C3CC3)c(=O)c12
InChIKey: ZYCRCLGCVUXALL-NSHDSACASA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.87, ALogP 4.14, HBA 6, HBD 2, PSA 88.49, QED 0.51
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cnc34)n(C3CCC3)c(=O)c12
InChIKey: OVBKKAQIDXMNIF-ZDUSSCGKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 374.45, ALogP 3.87, HBA 6, HBD 2, PSA 88.49, QED 0.57
Compound (SMILES): CC(C)COc1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O.Cl
InChIKey: ZJZFBJFOMYHRTE-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cdk2/Cyclin A (unknown origin) using retinoblastoma protein substrate and [gamma32P]ATP incubated for 15 mins by beta plate counter based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 463.59, ALogP 3.49, HBA 9, HBD 2, PSA 97.2, QED 0.55
Compound (SMILES): C/C=C\c1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N(C)C)nc2c1
InChIKey: QYLLEMWBHJWWNX-PLNGDYQASA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.54, ALogP 5.73, HBA 5, HBD 2, PSA 70.15, QED 0.37
Compound (SMILES): CS(=N)(=O)Cc1cccc(Nc2ncnc(-c3ccc(F)cc3OCc3cccc(F)c3)n2)c1
InChIKey: YPAQXRURXUKFGB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human recombinant GST-tagged CDK2/cyclin E expressed in Sf9 insect cells using biotin-Ttds-YISPLKSPYKISEG as substrate preincubated for 15 mins followed by substrate addition measured after 25 mins by TR-FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 481.53, ALogP 5.32, HBA 7, HBD 2, PSA 100.85, QED 0.35
Compound (SMILES): Cc1ccc2c(NCc3ccc(NC(=O)c4ccc(F)cc4)cc3)nc(N3CCC[C@H]3CN3CCCC3)nc2c1
InChIKey: GDKMDCCHUKLELQ-MHZLTWQESA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1903 nM (pChEMBL 5.71999979019165)
Descriptors: MW 538.67, ALogP 6.01, HBA 6, HBD 2, PSA 73.39, QED 0.29
Compound (SMILES): CN(C)c1nc(NCc2ccc(NC(=O)c3ccc(Cl)nc3)cc2)c2ccccc2n1
InChIKey: XCVHXLUZZXQNPB-UHFFFAOYSA-N
Target: TCF4/beta-catenin (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQB0
Assay: Inhibition of TCF-4/beta catenin in human Tcf22C11 cells expressing Tcf-4/SV40 binding sites driving firefly luciferase reporter gene after 24 hrs by luminometer
Measurement: IC50 = 1132 nM (pChEMBL 5.949999809265137)
Descriptors: MW 432.92, ALogP 4.61, HBA 6, HBD 2, PSA 83.04, QED 0.43
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4ccc(Cl)c(O)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12
InChIKey: VPPYYNPIWLJMTC-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110delta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 526.96, ALogP 5.23, HBA 8, HBD 2, PSA 111.85, QED 0.32
Compound (SMILES): CC(Nc1ncnc2[nH]cnc12)c1cc2ccccc2c(=O)n1-c1ccccc1
InChIKey: YJNXUORNGCBKSX-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.43, ALogP 3.83, HBA 6, HBD 2, PSA 88.49, QED 0.49
Compound (SMILES): Cc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)n(C)c(=O)c12
InChIKey: LWGQEHBFBVUCMI-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.25, ALogP 2.22, HBA 7, HBD 1, PSA 91.62, QED 0.48
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccccc4[N+](=O)[O-])ccc3o2)cc1
InChIKey: RXIMRUWPEOGLRS-UHFFFAOYSA-N
Target: HSP60/HSP10 (PROTEIN COMPLEX), Homo sapiens
UniProt: P10809
Assay: Inhibition of human mitochondrial HSP60/HSP10 expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 40 to 60 mins by fluorescence based assay
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 595.57, ALogP 4.91, HBA 10, HBD 2, PSA 204.65, QED 0.17
Compound (SMILES): CNC(=O)c1nn(Cc2cc3cccc(C)c3c(=O)n2-c2ccccc2)c2ncnc(N)c12
InChIKey: SQHMTHWQDMRRIW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.48, ALogP 2.43, HBA 8, HBD 2, PSA 120.72, QED 0.44
Compound (SMILES): CCc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: XBYYIIIYXKVBPU-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.58, ALogP 5, HBA 8, HBD 2, PSA 111.85, QED 0.34
Compound (SMILES): CC(Nc1ncnc2[nH]cnc12)c1cc2ccccc2c(=O)n1-c1ccccc1
InChIKey: YJNXUORNGCBKSX-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 382.43, ALogP 3.83, HBA 6, HBD 2, PSA 88.49, QED 0.49
Compound (SMILES): Cc1cccc2cc(Cn3nc(I)c4c(N)ncnc43)n(C)c(=O)c12
InChIKey: LWGQEHBFBVUCMI-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.25, ALogP 2.22, HBA 7, HBD 1, PSA 91.62, QED 0.48
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]c(Cl)nc34)n(C3CC3)c(=O)c12
InChIKey: ZYCRCLGCVUXALL-NSHDSACASA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.87, ALogP 4.14, HBA 6, HBD 2, PSA 88.49, QED 0.51
Compound (SMILES): Cc1cccc2cc([C@H](C)Nc3ncnc4[nH]cnc34)n(C3CCC3)c(=O)c12
InChIKey: OVBKKAQIDXMNIF-ZDUSSCGKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 374.45, ALogP 3.87, HBA 6, HBD 2, PSA 88.49, QED 0.57
Compound (SMILES): CCc1ccccc1-n1c(Cn2nc(-c3cccc(O)c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIKey: XBYYIIIYXKVBPU-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42338
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110beta/untagged recombinant full length p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.58, ALogP 5, HBA 8, HBD 2, PSA 111.85, QED 0.34
Compound (SMILES): Cc1cccc2cc(Cn3nc(-c4ccc(Cl)c(O)c4)c4c(N)ncnc43)n(-c3ccccc3F)c(=O)c12
InChIKey: VPPYYNPIWLJMTC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged recombinant full-length human p110alpha/untagged recombinant full length human p85alpha expressed in baculovirus infected Sf21 cells using phosphatidylinositol as substrate in presence of gamma-32P-ATP after 5 mins by thin layer chromatographic method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.96, ALogP 5.23, HBA 8, HBD 2, PSA 111.85, QED 0.32
Compound (SMILES): CCc1cnc(-c2cnn3c(=O)cc(-c4ccc5c(cnn5CC)c4)[nH]c23)o1
InChIKey: UDWFEKMMZPXAIV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 3.28, HBA 7, HBD 1, PSA 94.01, QED 0.52
Compound (SMILES): Cc1nn2c(=O)cc(-c3ccc4c(c3)OCO4)[nH]c2c1-c1ncco1
InChIKey: REHAYNNVXFSJMV-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 336.31, ALogP 2.38, HBA 7, HBD 1, PSA 94.65, QED 0.6
Compound (SMILES): Cc1cnc(-c2cnn3c(=O)cc(-c4ccc5c(c4)OCO5)[nH]c23)o1
InChIKey: JCVKFWNRNHOVCO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 336.31, ALogP 2.38, HBA 7, HBD 1, PSA 94.65, QED 0.6
Compound (SMILES): Cc1coc(-c2cnn3c(=O)cc(-c4ccc5c(c4)OCO5)[nH]c23)n1
InChIKey: KWYVTHFOLGCRRD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 336.31, ALogP 2.38, HBA 7, HBD 1, PSA 94.65, QED 0.6
Compound (SMILES): Cc1cnc(-c2cnn3c(=O)cc(-c4ccc5[nH]nnc5c4)[nH]c23)o1
InChIKey: XKNAXMSBMFLLEO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 333.31, ALogP 1.92, HBA 7, HBD 2, PSA 117.76, QED 0.51
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5nc(C)co5)c4[nH]3)ccc21
InChIKey: XUIPDJYSURCCFS-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 360.38, ALogP 3.02, HBA 7, HBD 1, PSA 94.01, QED 0.53
Compound (SMILES): CCc1coc(-c2cnn3c(=O)cc(-c4ccc5[nH]nnc5c4)[nH]c23)n1
InChIKey: KPFDWANTTFWXAT-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 347.34, ALogP 2.18, HBA 7, HBD 2, PSA 117.76, QED 0.52
Compound (SMILES): CCc1coc(-c2cnn3c(=O)cc(-c4ccc5c(c4)OCO5)[nH]c23)n1
InChIKey: QRNUOQSWDWYIQN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 350.33, ALogP 2.64, HBA 7, HBD 1, PSA 94.65, QED 0.61
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4ncc(C)o4)c3[nH]2)ccc1Cl
InChIKey: HDOSUZWXWDSAMA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 356.77, ALogP 3.32, HBA 6, HBD 1, PSA 85.42, QED 0.61
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4nc(C)co4)c3[nH]2)ccc1Cl
InChIKey: NXZNYSLONOJIDK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 356.77, ALogP 3.32, HBA 6, HBD 1, PSA 85.42, QED 0.61
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4ncco4)c3[nH]2)ccc1Cl
InChIKey: TVTZCNYEHGIYSB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 342.74, ALogP 3.01, HBA 6, HBD 1, PSA 85.42, QED 0.62
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5ncco5)c4[nH]3)ccc21
InChIKey: RJJGECSAGZVACF-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 346.35, ALogP 2.71, HBA 7, HBD 1, PSA 94.01, QED 0.54
Compound (SMILES): CCOc1cc(-c2cc(=O)n3ncc(-c4nc(C)co4)c3[nH]2)ccc1Cl
InChIKey: IZXBKTWWMUBHGO-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.8, ALogP 3.71, HBA 6, HBD 1, PSA 85.42, QED 0.59
Compound (SMILES): O=c1cc(-c2ccc3[nH]ncc3c2)[nH]c2c(-c3ncco3)cnn12
InChIKey: JLETXTPNGHRBQW-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 318.3, ALogP 2.22, HBA 6, HBD 2, PSA 104.87, QED 0.52
Compound (SMILES): Cc1cnc(-c2cnn3c(=O)cc(-c4ccc5[nH]ncc5c4)[nH]c23)o1
InChIKey: DFWJBBGTQOEFDU-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 332.32, ALogP 2.53, HBA 6, HBD 2, PSA 104.87, QED 0.52
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4ccn(C)n4)c3[nH]2)ccc1Cl
InChIKey: QLPCGJIYMICBGQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 355.79, ALogP 2.75, HBA 6, HBD 1, PSA 77.21, QED 0.61
Compound (SMILES): CCn1ncc2cc(-c3cc(=O)n4ncc(-c5cc[nH]n5)c4[nH]3)ccc21
InChIKey: WFNAILLJVSFJMJ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 345.37, ALogP 2.45, HBA 6, HBD 2, PSA 96.66, QED 0.52
Compound (SMILES): COc1cc(-c2cc(=O)n3ncc(-c4ncc(C)s4)c3[nH]2)ccc1Cl
InChIKey: HGUKDAAWABNUSK-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of GST-tagged full-length purified human CK2a2 using RRRDDDSDDD substrate incubated for 120 mins in presence of [33P]ATP by scintillation counting based biochemical assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 372.84, ALogP 3.78, HBA 6, HBD 1, PSA 72.28, QED 0.59