lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)C(NC1CCC(c2c[nH]c3ccncc23)CC1)C1CCN(C(=O)/C=C/c2ccc(F)cc2)CC1
InChIKey: ZSHSVZGSKROVBG-XCVCLJGOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Binding Assay: MCP-1 Receptor Binding Assay in THP-1 Cells Human monocytic cell line THP-1 cells were obtained from American Type Culture Collection (Manassas, Va., USA). The THP-1 cells were grown in RPMI-1640 (RPMI: Roswell Park Memorial Institute Medium-cell culture growth media) supplemented with 10% fetal bovine serum in a humidified 5% CO2 atmosphere at 37 C. The cell density was maintained between 0.5x106 cells/mL.THP-1 (cells were incubated with 0.5 nM 125I labeled MCP-1 (Perkin-Elmer Life Sciences, Inc. Boston, Mass.) in the presence of varying concentrations of either unlabeled MCP-1 (R & D Systems, Minneapolis, Minn.) or test compound for 2 hours at 30 C. in a 96 well plate. Cells were then harvested onto a filter plate, dried, and 20 uL of Microscint 20 was added to each well. Plates were counted in a TopCount NXT, Microplate Scintillation & Luminescence Counter (Perkin-Elmer Life Sciences, Inc. Boston, Mass.).
Measurement: IC50 = 641 nM (pChEMBL 6.190000057220459)
Descriptors: MW 503.62, ALogP 4.12, HBA 4, HBD 3, PSA 104.11, QED 0.42
Compound (SMILES): C=CCN(C)C1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: LWUCOZJHZOPZGY-VVULQXIFSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VIJ5
Assay: Inhibition of OGA in rat PC12 cells assessed as OGlcNAcylated protein level incubated for 24 hrs by ELISA
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 274.34, ALogP -0.99, HBA 7, HBD 3, PSA 85.52, QED 0.57
Compound (SMILES): NC[C@H]1O[C@@H](n2c(SCC(=O)NC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@@H](O)C3O)nc3c(N)ncnc32)[C@@H](O)C1O
InChIKey: LQEPCCOATFPPEE-JXMPDTSMSA-N
Target: NAD kinase 1 (SINGLE PROTEIN), Listeria monocytogenes serotype 4b (strain F2365)
UniProt: Q721J8
Assay: Inhibitor Assay: For inhibitor assays, IC50 was determined, in the presence of 1 mM NAD and 4 mM ATP (for LmNADK1) or 2 mM ATP (for SaNADK). Dixon plots were used to determine KI in the presence of 4 mM ATP (for LmNADK11) or 2 mM ATP (for Sa NADK) and three NAD concentrations (0.2, 0.5 and 1 mM). It was also checked that the inhibitors had no effect on the coupling enzyme activity.
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 604.61, ALogP -3.76, HBA 19, HBD 8, PSA 293.74, QED 0.09
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CNCC#Cc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)C(O)[C@@H]2O)C(O)[C@@H]1O
InChIKey: CGSYXPCXDPYUKS-WCWPUKFQSA-N
Target: NAD kinase (SINGLE PROTEIN), Staphylococcus aureus (strain COL)
UniProt: Q5HH78
Assay: Inhibitor Assay: For inhibitor assays, IC50 was determined, in the presence of 1 mM NAD and 4 mM ATP (for LmNADK1) or 2 mM ATP (for SaNADK). Dixon plots were used to determine KI in the presence of 4 mM ATP (for LmNADK11) or 2 mM ATP (for Sa NADK) and three NAD concentrations (0.2, 0.5 and 1 mM). It was also checked that the inhibitors had no effect on the coupling enzyme activity.
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 569.54, ALogP -4, HBA 18, HBD 8, PSA 270.88, QED 0.08
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COCC#Cc2nc3c(N)ncnc3n2[C@@H]2O[C@H](CO)C(O)[C@@H]2O)C(O)[C@@H]1O
InChIKey: DDNDMZZNOIOKKS-WCWPUKFQSA-N
Target: NAD kinase (SINGLE PROTEIN), Staphylococcus aureus (strain COL)
UniProt: Q5HH78
Assay: Inhibitor Assay: For inhibitor assays, IC50 was determined, in the presence of 1 mM NAD and 4 mM ATP (for LmNADK1) or 2 mM ATP (for SaNADK). Dixon plots were used to determine KI in the presence of 4 mM ATP (for LmNADK11) or 2 mM ATP (for Sa NADK) and three NAD concentrations (0.2, 0.5 and 1 mM). It was also checked that the inhibitors had no effect on the coupling enzyme activity.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 570.52, ALogP -3.57, HBA 18, HBD 7, PSA 268.08, QED 0.09
Compound (SMILES): Cc1cc(C)c(C(=O)NC(Cc2ccc(N3CC(CNc4ccccn4)C3)cc2)C(=O)O)c(C)c1
InChIKey: QVTCVZDZHPJPIH-UHFFFAOYSA-N
Target: Integrin alpha-IIb (SINGLE PROTEIN), Homo sapiens
UniProt: P08514
Assay: Binding Assay: Fibrinogen was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates over night at 4 C. After discarding the coating solution plates were washed 3 times with buffer 1 (25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA) and blocked with 100 uL blocking buffer (3% BSA in PBS 0.1% Tween20) for 1 hour at room temperature. After washing the blocked plates (3 times) with buffer 1, integrin alphaIIbbeta3 (50 uL) and either inhibitor (serial dilution in buffer 3, 25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA 1 mM MgCl2, 1 mM CaCl2,) or buffer 3 (50 uL) were added to the wells and incubated for one hour at RT. Plates were then washed (3 times) with buffer 3 and incubated with 100 uL of anti-alphaIIbbeta3 antibody (anti CD41b, Pharmingen) in buffer 3 for 1 hour at RT. Plates were washed (3 times) with buffer 3 and incubated for 1 hour with 100 uL secondary antibody.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.59, ALogP 3.98, HBA 5, HBD 3, PSA 94.56, QED 0.44
Compound (SMILES): Cc1ccnc(NCC2CC(=O)N(c3ccc(CC(NC(=O)c4c(C)cc(C)cc4C)C(=O)O)cc3)C2)c1
InChIKey: UEBUMZGZKUPTHB-UHFFFAOYSA-N
Target: Integrin alpha-IIb (SINGLE PROTEIN), Homo sapiens
UniProt: P08514
Assay: Binding Assay: Fibrinogen was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates over night at 4 C. After discarding the coating solution plates were washed 3 times with buffer 1 (25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA) and blocked with 100 uL blocking buffer (3% BSA in PBS 0.1% Tween20) for 1 hour at room temperature. After washing the blocked plates (3 times) with buffer 1, integrin alphaIIbbeta3 (50 uL) and either inhibitor (serial dilution in buffer 3, 25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA 1 mM MgCl2, 1 mM CaCl2,) or buffer 3 (50 uL) were added to the wells and incubated for one hour at RT. Plates were then washed (3 times) with buffer 3 and incubated with 100 uL of anti-alphaIIbbeta3 antibody (anti CD41b, Pharmingen) in buffer 3 for 1 hour at RT. Plates were washed (3 times) with buffer 3 and incubated for 1 hour with 100 uL secondary antibody.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 514.63, ALogP 4.21, HBA 5, HBD 3, PSA 111.63, QED 0.39
Compound (SMILES): Cc1cc(C)c(C(=O)NC(Cc2ccc(N3CCC(CNc4nc5ccccc5[nH]4)CC3)cc2)C(=O)O)c(C)c1
InChIKey: CJQBRSWCDQZXGS-UHFFFAOYSA-N
Target: Integrin alpha-IIb (SINGLE PROTEIN), Homo sapiens
UniProt: P08514
Assay: Binding Assay: Fibrinogen was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates over night at 4 C. After discarding the coating solution plates were washed 3 times with buffer 1 (25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA) and blocked with 100 uL blocking buffer (3% BSA in PBS 0.1% Tween20) for 1 hour at room temperature. After washing the blocked plates (3 times) with buffer 1, integrin alphaIIbbeta3 (50 uL) and either inhibitor (serial dilution in buffer 3, 25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA 1 mM MgCl2, 1 mM CaCl2,) or buffer 3 (50 uL) were added to the wells and incubated for one hour at RT. Plates were then washed (3 times) with buffer 3 and incubated with 100 uL of anti-alphaIIbbeta3 antibody (anti CD41b, Pharmingen) in buffer 3 for 1 hour at RT. Plates were washed (3 times) with buffer 3 and incubated for 1 hour with 100 uL secondary antibody.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 539.68, ALogP 5.24, HBA 5, HBD 4, PSA 110.35, QED 0.23
Compound (SMILES): Cc1cc(C)c(C(=O)NC(Cc2ccc(N3CCC(c4ccc5c(n4)NCCC5)CC3)cc2)C(=O)O)c(C)c1
InChIKey: RWENQEHCTSXFGI-UHFFFAOYSA-N
Target: Integrin alpha-IIb (SINGLE PROTEIN), Homo sapiens
UniProt: P08514
Assay: Binding Assay: Fibrinogen was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates over night at 4 C. After discarding the coating solution plates were washed 3 times with buffer 1 (25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA) and blocked with 100 uL blocking buffer (3% BSA in PBS 0.1% Tween20) for 1 hour at room temperature. After washing the blocked plates (3 times) with buffer 1, integrin alphaIIbbeta3 (50 uL) and either inhibitor (serial dilution in buffer 3, 25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA 1 mM MgCl2, 1 mM CaCl2,) or buffer 3 (50 uL) were added to the wells and incubated for one hour at RT. Plates were then washed (3 times) with buffer 3 and incubated with 100 uL of anti-alphaIIbbeta3 antibody (anti CD41b, Pharmingen) in buffer 3 for 1 hour at RT. Plates were washed (3 times) with buffer 3 and incubated for 1 hour with 100 uL secondary antibody.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 526.68, ALogP 5.17, HBA 5, HBD 3, PSA 94.56, QED 0.39
Compound (SMILES): CC1(C(=O)NC(CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)C(=O)O)CCCCC1
InChIKey: BQIRKRXYFAKFJD-UHFFFAOYSA-N
Target: Integrin alpha-IIb (SINGLE PROTEIN), Homo sapiens
UniProt: P08514
Assay: Binding Assay: Fibrinogen was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates over night at 4 C. After discarding the coating solution plates were washed 3 times with buffer 1 (25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA) and blocked with 100 uL blocking buffer (3% BSA in PBS 0.1% Tween20) for 1 hour at room temperature. After washing the blocked plates (3 times) with buffer 1, integrin alphaIIbbeta3 (50 uL) and either inhibitor (serial dilution in buffer 3, 25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA 1 mM MgCl2, 1 mM CaCl2,) or buffer 3 (50 uL) were added to the wells and incubated for one hour at RT. Plates were then washed (3 times) with buffer 3 and incubated with 100 uL of anti-alphaIIbbeta3 antibody (anti CD41b, Pharmingen) in buffer 3 for 1 hour at RT. Plates were washed (3 times) with buffer 3 and incubated for 1 hour with 100 uL secondary antibody.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 484.64, ALogP 3.54, HBA 5, HBD 3, PSA 111.63, QED 0.52
Compound (SMILES): Cc1ccnc(NCC2CCN(c3ccc(CC(NC(=O)C4(C)CCCCC4)C(=O)O)cc3)CC2)c1
InChIKey: LPVSLEMCWYULHS-UHFFFAOYSA-N
Target: Integrin alpha-IIb (SINGLE PROTEIN), Homo sapiens
UniProt: P08514
Assay: Binding Assay: Fibrinogen was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates over night at 4 C. After discarding the coating solution plates were washed 3 times with buffer 1 (25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA) and blocked with 100 uL blocking buffer (3% BSA in PBS 0.1% Tween20) for 1 hour at room temperature. After washing the blocked plates (3 times) with buffer 1, integrin alphaIIbbeta3 (50 uL) and either inhibitor (serial dilution in buffer 3, 25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA 1 mM MgCl2, 1 mM CaCl2,) or buffer 3 (50 uL) were added to the wells and incubated for one hour at RT. Plates were then washed (3 times) with buffer 3 and incubated with 100 uL of anti-alphaIIbbeta3 antibody (anti CD41b, Pharmingen) in buffer 3 for 1 hour at RT. Plates were washed (3 times) with buffer 3 and incubated for 1 hour with 100 uL secondary antibody.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 492.66, ALogP 4.8, HBA 5, HBD 3, PSA 94.56, QED 0.47
Compound (SMILES): Cc1ccnc(NCC2CCN(c3ccc(CC(NC(=O)c4ccccc4)C(=O)O)cc3)CC2)c1
InChIKey: RYVSEJYVROGWSK-UHFFFAOYSA-N
Target: Integrin alpha-IIb (SINGLE PROTEIN), Homo sapiens
UniProt: P08514
Assay: Binding Assay: Fibrinogen was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates over night at 4 C. After discarding the coating solution plates were washed 3 times with buffer 1 (25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA) and blocked with 100 uL blocking buffer (3% BSA in PBS 0.1% Tween20) for 1 hour at room temperature. After washing the blocked plates (3 times) with buffer 1, integrin alphaIIbbeta3 (50 uL) and either inhibitor (serial dilution in buffer 3, 25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA 1 mM MgCl2, 1 mM CaCl2,) or buffer 3 (50 uL) were added to the wells and incubated for one hour at RT. Plates were then washed (3 times) with buffer 3 and incubated with 100 uL of anti-alphaIIbbeta3 antibody (anti CD41b, Pharmingen) in buffer 3 for 1 hour at RT. Plates were washed (3 times) with buffer 3 and incubated for 1 hour with 100 uL secondary antibody.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.59, ALogP 4.14, HBA 5, HBD 3, PSA 94.56, QED 0.43
Compound (SMILES): Cc1ccnc(NCC2CCN(c3ccc(CC(NC(=O)C(c4ccccc4)C(C)C)C(=O)O)cc3)CC2)c1
InChIKey: KDLIPUJWJZDKHQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb (SINGLE PROTEIN), Homo sapiens
UniProt: P08514
Assay: Binding Assay: Fibrinogen was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates over night at 4 C. After discarding the coating solution plates were washed 3 times with buffer 1 (25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA) and blocked with 100 uL blocking buffer (3% BSA in PBS 0.1% Tween20) for 1 hour at room temperature. After washing the blocked plates (3 times) with buffer 1, integrin alphaIIbbeta3 (50 uL) and either inhibitor (serial dilution in buffer 3, 25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA 1 mM MgCl2, 1 mM CaCl2,) or buffer 3 (50 uL) were added to the wells and incubated for one hour at RT. Plates were then washed (3 times) with buffer 3 and incubated with 100 uL of anti-alphaIIbbeta3 antibody (anti CD41b, Pharmingen) in buffer 3 for 1 hour at RT. Plates were washed (3 times) with buffer 3 and incubated for 1 hour with 100 uL secondary antibody.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 528.7, ALogP 5.27, HBA 5, HBD 3, PSA 94.56, QED 0.31
Compound (SMILES): CCCNC(=O)NCC1CCN(c2ccc(CC(NC(=O)c3c(C)cc(C)cc3C)C(=O)O)cc2)CC1
InChIKey: RYXMTPQVVCXGQU-UHFFFAOYSA-N
Target: Integrin alpha-IIb (SINGLE PROTEIN), Homo sapiens
UniProt: P08514
Assay: Binding Assay: Fibrinogen was diluted with coating buffer (15 mM Na2CO3, 35 mM NaHCO3, pH 9.6) and coated with 100 uL/well to Nunc-Immuno maxisorp plates over night at 4 C. After discarding the coating solution plates were washed 3 times with buffer 1 (25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA) and blocked with 100 uL blocking buffer (3% BSA in PBS 0.1% Tween20) for 1 hour at room temperature. After washing the blocked plates (3 times) with buffer 1, integrin alphaIIbbeta3 (50 uL) and either inhibitor (serial dilution in buffer 3, 25 mM Tris, pH 7.6, 150 mM NaCl, 1 mM MnCl2, 1 mg/ml BSA 1 mM MgCl2, 1 mM CaCl2,) or buffer 3 (50 uL) were added to the wells and incubated for one hour at RT. Plates were then washed (3 times) with buffer 3 and incubated with 100 uL of anti-alphaIIbbeta3 antibody (anti CD41b, Pharmingen) in buffer 3 for 1 hour at RT. Plates were washed (3 times) with buffer 3 and incubated for 1 hour with 100 uL secondary antibody.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.66, ALogP 3.96, HBA 4, HBD 4, PSA 110.77, QED 0.39
Compound (SMILES): C#Cc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)c4ccccc34)n2)cc(C(=O)NCCOCCOCCOC)c1
InChIKey: FWXVGKSWZJEPQI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Enzyme Inhibition Assay: The inhibitory activities of the compound of the invention against c-Src and Syk enzymes (Invitrogen) are evaluated in a similar fashion to that described hereinabove. The relevant enzyme (3000 ng/mL or 2000 ng/mL respectively, 2.5 μL) is incubated with the test compound (either 1 μg/mL, 0.1 μg/mL, 0.01 μg/mL, or 0.001 μg/mL, 2.5 μL each) for 2 hr at RT. The FRET peptides (8 μM, 2.5 μL) and appropriate ATP solutions (2.5 μL, 800 μM for c-Src, and 60 μM ATP for Syk) are then added to the enzymes/compound mixtures and the mixture incubated for 1 hr. Development reagent (protease, 5 μL) is added for 1 hr prior to detection in a fluorescence microplate reader (Varioskan® Flash, ThermoFisher Scientific).
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 839.97, ALogP 6.88, HBA 12, HBD 5, PSA 200.36, QED 0.04
Compound (SMILES): Cc1cc2ccccc2nc1NC(CC(C)C)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: BVJDGKQCWAYVEZ-UHFFFAOYSA-N
Target: Pro-glucagon (SINGLE PROTEIN), Homo sapiens
UniProt: P01275
Assay: SPA Assay: The Glucagon SPA assay is used to determine the ability of test compounds to block the binding of glucagon-cex to the glucagon receptor. Test compounds are re-suspended and serially diluted in 100% DMSO. 1 ul of test compound at the desired concentrations is spotted into the appropriate wells of 96 well low binding white clear bottom plate (Corning). 1 ul of DMSO is spotted into total binding wells. 1 ul of a known glucagon antagonist at a concentration of 20 uM is added to non specific binding wells. 0.3-0.75 ug of membrane from chem-1 cells stably transfected with the human glucagon receptor (Millipore), 125 pM of [125I]Glucagon-Cex (Perkin Elmer) and 175 ug of WGA PVT SPA beads (Perkin Elmer) are added to all wells of the assay plate. All assay ingredients with the exception of test compounds are re-suspended in the following buffer; 50 mM Hepes pH 7.4; 5 mM MgCl2; 1 mM CaCl; 5% glycerol and 0.2% BSA.
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 419.53, ALogP 4.95, HBA 4, HBD 3, PSA 91.32, QED 0.46
Compound (SMILES): CC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1cnc(Oc2ccc(F)cc2)nc1
InChIKey: COTZKAKHXASWPG-XPKAQORNSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: LC-MS Biochemical Assay: Mutant IDH1 R132H catalytic activity was monitored using the quantitative liquid chromatography/mass spectrometry (LC-MS) detection of 2-HG, a product of the NADPH-dependent alpha-KG reduction reaction.More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Costar, Cat. No. 781201) using a final reaction volume of 30 uL and the following assay buffer conditions: 50 mM HEPES pH 7.4, 10 mM MgCl2, 50 mM KCl, 1 mM DTT, 0.02% BSA, 5 uM NADPH and 100 uM alpha-KG.The final reaction mixture contained 3.3% DMSO and inhibitors with concentrations ranging 0.02-50 uM. The IDH1 enzyme was used at a final concentration of 0.25 nM. Following 45 minutes incubation, the reaction mixtures were quenched by the addition of 10 uL of 16% formic acid containing 800 nM of 5-carbon labeled 13C-2-HG). The protein was then precipitated by the addition of 2.5 volumes of acetonitrile followed by centrifugation (3000xg, 20 minutes).
Measurement: IC50 = 6218 nM (pChEMBL 5.210000038146973)
Descriptors: MW 438.46, ALogP 4.35, HBA 8, HBD 1, PSA 102.36, QED 0.58
Compound (SMILES): CC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1ncc(Oc2ccc(F)cc2F)cn1
InChIKey: RGTTYTDAHHXXTQ-LRHAYUFXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide phosphate (NADP+) and R (−)-2-hydroxyglutarate (2HG). The reaction can be monitored kinetically by following the oxidation of NADPH to NADP+ which is measured using fluorescence, excitation at 355 nm and emission at 530 nm. Reactions were monitored using the Perkin-Elmer Envision, Model 2101. More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Cat. No. 781076) using a final reaction volume of 20 μL and the following assay buffer conditions: 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM DTT, 0.02% BSA, 0.02% Tween-20, 10 μM NADPH and 100 μM α-KG. The final reaction mixture contained 2.5% DMSO and test compounds with concentrations ranging 0.0000008-25 μM. The IDH1 (R132H) enzyme was used at a final concentration of 10 nM.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 456.45, ALogP 4.49, HBA 8, HBD 1, PSA 102.36, QED 0.55
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ncc(-c3cccc(C(F)(F)F)c3)cn2)n1
InChIKey: GPTQTESJYSBSOC-KBXCAEBGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide phosphate (NADP+) and R (−)-2-hydroxyglutarate (2HG). The reaction can be monitored kinetically by following the oxidation of NADPH to NADP+ which is measured using fluorescence, excitation at 355 nm and emission at 530 nm. Reactions were monitored using the Perkin-Elmer Envision, Model 2101. More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Cat. No. 781076) using a final reaction volume of 20 μL and the following assay buffer conditions: 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM DTT, 0.02% BSA, 0.02% Tween-20, 10 μM NADPH and 100 μM α-KG. The final reaction mixture contained 2.5% DMSO and test compounds with concentrations ranging 0.0000008-25 μM. The IDH1 (R132H) enzyme was used at a final concentration of 10 nM.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 472.47, ALogP 5.11, HBA 7, HBD 1, PSA 93.13, QED 0.53
Compound (SMILES): Cc1cc(F)ccc1-c1cnc(C(C)Nc2nccc(N3C(=O)OC[C@@H]3C(C)C)n2)nc1
InChIKey: XGUBDLWGNKRMIL-XCWJXAQQSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide phosphate (NADP+) and R (−)-2-hydroxyglutarate (2HG). The reaction can be monitored kinetically by following the oxidation of NADPH to NADP+ which is measured using fluorescence, excitation at 355 nm and emission at 530 nm. Reactions were monitored using the Perkin-Elmer Envision, Model 2101. More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Cat. No. 781076) using a final reaction volume of 20 μL and the following assay buffer conditions: 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM DTT, 0.02% BSA, 0.02% Tween-20, 10 μM NADPH and 100 μM α-KG. The final reaction mixture contained 2.5% DMSO and test compounds with concentrations ranging 0.0000008-25 μM. The IDH1 (R132H) enzyme was used at a final concentration of 10 nM.
Measurement: IC50 = 58.8 nM (pChEMBL 7.230000019073486)
Descriptors: MW 436.49, ALogP 4.54, HBA 7, HBD 1, PSA 93.13, QED 0.61
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(CO)cc2)n1
InChIKey: UXYGHYPCCFQPOI-XJKSGUPXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide phosphate (NADP+) and R (−)-2-hydroxyglutarate (2HG). The reaction can be monitored kinetically by following the oxidation of NADPH to NADP+ which is measured using fluorescence, excitation at 355 nm and emission at 530 nm. Reactions were monitored using the Perkin-Elmer Envision, Model 2101. More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Cat. No. 781076) using a final reaction volume of 20 μL and the following assay buffer conditions: 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM DTT, 0.02% BSA, 0.02% Tween-20, 10 μM NADPH and 100 μM α-KG. The final reaction mixture contained 2.5% DMSO and test compounds with concentrations ranging 0.0000008-25 μM. The IDH1 (R132H) enzyme was used at a final concentration of 10 nM.
Measurement: IC50 = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 356.43, ALogP 3.12, HBA 6, HBD 2, PSA 87.58, QED 0.83
Compound (SMILES): Cc1cc(-c2cnc(C(C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)nc2)ccc1F
InChIKey: JDCYIMQAIKEACU-XCWJXAQQSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide phosphate (NADP+) and R (−)-2-hydroxyglutarate (2HG). The reaction can be monitored kinetically by following the oxidation of NADPH to NADP+ which is measured using fluorescence, excitation at 355 nm and emission at 530 nm. Reactions were monitored using the Perkin-Elmer Envision, Model 2101. More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Cat. No. 781076) using a final reaction volume of 20 μL and the following assay buffer conditions: 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM DTT, 0.02% BSA, 0.02% Tween-20, 10 μM NADPH and 100 μM α-KG. The final reaction mixture contained 2.5% DMSO and test compounds with concentrations ranging 0.0000008-25 μM. The IDH1 (R132H) enzyme was used at a final concentration of 10 nM.
Measurement: IC50 = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 436.49, ALogP 4.54, HBA 7, HBD 1, PSA 93.13, QED 0.61
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)C2CCN(C(=O)c3ccc(F)cc3)CC2)n1
InChIKey: GOHZMZKVWNNQKY-OXJNMPFZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide phosphate (NADP+) and R (−)-2-hydroxyglutarate (2HG). The reaction can be monitored kinetically by following the oxidation of NADPH to NADP+ which is measured using fluorescence, excitation at 355 nm and emission at 530 nm. Reactions were monitored using the Perkin-Elmer Envision, Model 2101. More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Cat. No. 781076) using a final reaction volume of 20 μL and the following assay buffer conditions: 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM DTT, 0.02% BSA, 0.02% Tween-20, 10 μM NADPH and 100 μM α-KG. The final reaction mixture contained 2.5% DMSO and test compounds with concentrations ranging 0.0000008-25 μM. The IDH1 (R132H) enzyme was used at a final concentration of 10 nM.
Measurement: IC50 = 821 nM (pChEMBL 6.090000152587891)
Descriptors: MW 455.53, ALogP 3.95, HBA 6, HBD 1, PSA 87.66, QED 0.71
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)C2CCN(C(=O)C3CCCCC3)CC2)n1
InChIKey: OHYVQQWFOBEUKA-FXAWDEMLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide phosphate (NADP+) and R (−)-2-hydroxyglutarate (2HG). The reaction can be monitored kinetically by following the oxidation of NADPH to NADP+ which is measured using fluorescence, excitation at 355 nm and emission at 530 nm. Reactions were monitored using the Perkin-Elmer Envision, Model 2101. More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Cat. No. 781076) using a final reaction volume of 20 μL and the following assay buffer conditions: 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM DTT, 0.02% BSA, 0.02% Tween-20, 10 μM NADPH and 100 μM α-KG. The final reaction mixture contained 2.5% DMSO and test compounds with concentrations ranging 0.0000008-25 μM. The IDH1 (R132H) enzyme was used at a final concentration of 10 nM.
Measurement: IC50 = 191.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 443.59, ALogP 4.08, HBA 6, HBD 1, PSA 87.66, QED 0.71
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(NS(=O)(=O)c3ccccc3)cc2)n1
InChIKey: BUWMQGNYKDDVGW-LAUBAEHRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide phosphate (NADP+) and R (−)-2-hydroxyglutarate (2HG). The reaction can be monitored kinetically by following the oxidation of NADPH to NADP+ which is measured using fluorescence, excitation at 355 nm and emission at 530 nm. Reactions were monitored using the Perkin-Elmer Envision, Model 2101. More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Cat. No. 781076) using a final reaction volume of 20 μL and the following assay buffer conditions: 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM DTT, 0.02% BSA, 0.02% Tween-20, 10 μM NADPH and 100 μM α-KG. The final reaction mixture contained 2.5% DMSO and test compounds with concentrations ranging 0.0000008-25 μM. The IDH1 (R132H) enzyme was used at a final concentration of 10 nM.
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 481.58, ALogP 4.43, HBA 7, HBD 2, PSA 113.52, QED 0.49
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2nnc(-c3ccccc3)o2)n1
InChIKey: ZMZPHZAKMFRWLI-DZGCQCFKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide phosphate (NADP+) and R (−)-2-hydroxyglutarate (2HG). The reaction can be monitored kinetically by following the oxidation of NADPH to NADP+ which is measured using fluorescence, excitation at 355 nm and emission at 530 nm. Reactions were monitored using the Perkin-Elmer Envision, Model 2101. More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Cat. No. 781076) using a final reaction volume of 20 μL and the following assay buffer conditions: 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM DTT, 0.02% BSA, 0.02% Tween-20, 10 μM NADPH and 100 μM α-KG. The final reaction mixture contained 2.5% DMSO and test compounds with concentrations ranging 0.0000008-25 μM. The IDH1 (R132H) enzyme was used at a final concentration of 10 nM.
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 394.44, ALogP 3.68, HBA 8, HBD 1, PSA 106.27, QED 0.67
Compound (SMILES): Cc1ccc(-c2noc(CNc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)n2)cc1
InChIKey: UYBOJEMOTUMPEY-OAHLLOKOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide phosphate (NADP+) and R (−)-2-hydroxyglutarate (2HG). The reaction can be monitored kinetically by following the oxidation of NADPH to NADP+ which is measured using fluorescence, excitation at 355 nm and emission at 530 nm. Reactions were monitored using the Perkin-Elmer Envision, Model 2101. More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Cat. No. 781076) using a final reaction volume of 20 μL and the following assay buffer conditions: 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM DTT, 0.02% BSA, 0.02% Tween-20, 10 μM NADPH and 100 μM α-KG. The final reaction mixture contained 2.5% DMSO and test compounds with concentrations ranging 0.0000008-25 μM. The IDH1 (R132H) enzyme was used at a final concentration of 10 nM.
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 394.44, ALogP 3.43, HBA 8, HBD 1, PSA 106.27, QED 0.68
Compound (SMILES): CC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1cn(Cc2ccccc2)nn1
InChIKey: PXIZKGBCDDTBMY-KPMSDPLLSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: LC-MS Biochemical Assay: Mutant IDH1 R132H catalytic activity was monitored using the quantitative liquid chromatography/mass spectrometry (LC-MS) detection of 2-HG, a product of the NADPH-dependent alpha-KG reduction reaction.More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Costar, Cat. No. 781201) using a final reaction volume of 30 uL and the following assay buffer conditions: 50 mM HEPES pH 7.4, 10 mM MgCl2, 50 mM KCl, 1 mM DTT, 0.02% BSA, 5 uM NADPH and 100 uM alpha-KG.The final reaction mixture contained 3.3% DMSO and inhibitors with concentrations ranging 0.02-50 uM. The IDH1 enzyme was used at a final concentration of 0.25 nM. Following 45 minutes incubation, the reaction mixtures were quenched by the addition of 10 uL of 16% formic acid containing 800 nM of 5-carbon labeled 13C-2-HG). The protein was then precipitated by the addition of 2.5 volumes of acetonitrile followed by centrifugation (3000xg, 20 minutes).
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 407.48, ALogP 3.27, HBA 8, HBD 1, PSA 98.06, QED 0.64
Compound (SMILES): CC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1cn(-c2ccccc2)nn1
InChIKey: QLFOSJBNIRITFT-FBMWCMRBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: LC-MS Biochemical Assay: Mutant IDH1 R132H catalytic activity was monitored using the quantitative liquid chromatography/mass spectrometry (LC-MS) detection of 2-HG, a product of the NADPH-dependent alpha-KG reduction reaction.More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Costar, Cat. No. 781201) using a final reaction volume of 30 uL and the following assay buffer conditions: 50 mM HEPES pH 7.4, 10 mM MgCl2, 50 mM KCl, 1 mM DTT, 0.02% BSA, 5 uM NADPH and 100 uM alpha-KG.The final reaction mixture contained 3.3% DMSO and inhibitors with concentrations ranging 0.02-50 uM. The IDH1 enzyme was used at a final concentration of 0.25 nM. Following 45 minutes incubation, the reaction mixtures were quenched by the addition of 10 uL of 16% formic acid containing 800 nM of 5-carbon labeled 13C-2-HG). The protein was then precipitated by the addition of 2.5 volumes of acetonitrile followed by centrifugation (3000xg, 20 minutes).
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 393.45, ALogP 3.21, HBA 8, HBD 1, PSA 98.06, QED 0.69
Compound (SMILES): C[C@H](Nc1ncc(F)c(N2C(=O)OCC2(C)C)n1)c1cnc(OCC(F)(F)F)c(Cl)c1
InChIKey: AZJVWUSHCZOLKH-VIFPVBQESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide phosphate (NADP+) and R (−)-2-hydroxyglutarate (2HG). The reaction can be monitored kinetically by following the oxidation of NADPH to NADP+ which is measured using fluorescence, excitation at 355 nm and emission at 530 nm. Reactions were monitored using the Perkin-Elmer Envision, Model 2101. More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Cat. No. 781076) using a final reaction volume of 20 μL and the following assay buffer conditions: 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM DTT, 0.02% BSA, 0.02% Tween-20, 10 μM NADPH and 100 μM α-KG. The final reaction mixture contained 2.5% DMSO and test compounds with concentrations ranging 0.0000008-25 μM. The IDH1 (R132H) enzyme was used at a final concentration of 10 nM.
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 463.82, ALogP 4.51, HBA 7, HBD 1, PSA 89.47, QED 0.63
Compound (SMILES): C[C@H](Nc1ncc(F)c(N2C(=O)OCC2(C)C)n1)c1nc(-c2ccc(Cl)cc2)no1
InChIKey: WRVQRGXMUQLSAU-JTQLQIEISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide phosphate (NADP+) and R (−)-2-hydroxyglutarate (2HG). The reaction can be monitored kinetically by following the oxidation of NADPH to NADP+ which is measured using fluorescence, excitation at 355 nm and emission at 530 nm. Reactions were monitored using the Perkin-Elmer Envision, Model 2101. More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Cat. No. 781076) using a final reaction volume of 20 μL and the following assay buffer conditions: 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM DTT, 0.02% BSA, 0.02% Tween-20, 10 μM NADPH and 100 μM α-KG. The final reaction mixture contained 2.5% DMSO and test compounds with concentrations ranging 0.0000008-25 μM. The IDH1 (R132H) enzyme was used at a final concentration of 10 nM.
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 432.84, ALogP 4.23, HBA 8, HBD 1, PSA 106.27, QED 0.64
Compound (SMILES): CC(C)[C@H]1C(C)OC(=O)N1c1ccnc(N[C@@H](C)c2ccccc2)n1
InChIKey: ICZGSGXXNIPUME-PYCCJBKGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide phosphate (NADP+) and R (−)-2-hydroxyglutarate (2HG). The reaction can be monitored kinetically by following the oxidation of NADPH to NADP+ which is measured using fluorescence, excitation at 355 nm and emission at 530 nm. Reactions were monitored using the Perkin-Elmer Envision, Model 2101. More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Cat. No. 781076) using a final reaction volume of 20 μL and the following assay buffer conditions: 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM DTT, 0.02% BSA, 0.02% Tween-20, 10 μM NADPH and 100 μM α-KG. The final reaction mixture contained 2.5% DMSO and test compounds with concentrations ranging 0.0000008-25 μM. The IDH1 (R132H) enzyme was used at a final concentration of 10 nM.
Measurement: IC50 = 595 nM (pChEMBL 6.21999979019165)
Descriptors: MW 340.43, ALogP 4.02, HBA 5, HBD 1, PSA 67.35, QED 0.89
Compound (SMILES): CC(C)[C@H]1C(C)OC(=O)N1c1nc(N[C@@H](C)c2ccccc2)ncc1F
InChIKey: NSCULTIMGJRHQA-BSBHGOPBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide phosphate (NADP+) and R (−)-2-hydroxyglutarate (2HG). The reaction can be monitored kinetically by following the oxidation of NADPH to NADP+ which is measured using fluorescence, excitation at 355 nm and emission at 530 nm. Reactions were monitored using the Perkin-Elmer Envision, Model 2101. More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Cat. No. 781076) using a final reaction volume of 20 μL and the following assay buffer conditions: 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM DTT, 0.02% BSA, 0.02% Tween-20, 10 μM NADPH and 100 μM α-KG. The final reaction mixture contained 2.5% DMSO and test compounds with concentrations ranging 0.0000008-25 μM. The IDH1 (R132H) enzyme was used at a final concentration of 10 nM.
Measurement: IC50 = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 358.42, ALogP 4.16, HBA 5, HBD 1, PSA 67.35, QED 0.87
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC(C)(C)C2(C)C)n1)c1ccccc1
InChIKey: GLWPWHPXDBUOKW-ZDUSSCGKSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide phosphate (NADP+) and R (−)-2-hydroxyglutarate (2HG). The reaction can be monitored kinetically by following the oxidation of NADPH to NADP+ which is measured using fluorescence, excitation at 355 nm and emission at 530 nm. Reactions were monitored using the Perkin-Elmer Envision, Model 2101. More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Cat. No. 781076) using a final reaction volume of 20 μL and the following assay buffer conditions: 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM DTT, 0.02% BSA, 0.02% Tween-20, 10 μM NADPH and 100 μM α-KG. The final reaction mixture contained 2.5% DMSO and test compounds with concentrations ranging 0.0000008-25 μM. The IDH1 (R132H) enzyme was used at a final concentration of 10 nM.
Measurement: IC50 = 723 nM (pChEMBL 6.139999866485596)
Descriptors: MW 340.43, ALogP 4.16, HBA 5, HBD 1, PSA 67.35, QED 0.9
Compound (SMILES): CC1OC(=O)N(c2ccnc(N[C@@H](C)c3cnc(OCC(F)(F)F)c(Cl)c3)n2)C1(C)C
InChIKey: AWDKKIGCXUEVFC-VUWPPUDQSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide phosphate (NADP+) and R (−)-2-hydroxyglutarate (2HG). The reaction can be monitored kinetically by following the oxidation of NADPH to NADP+ which is measured using fluorescence, excitation at 355 nm and emission at 530 nm. Reactions were monitored using the Perkin-Elmer Envision, Model 2101. More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Cat. No. 781076) using a final reaction volume of 20 μL and the following assay buffer conditions: 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM DTT, 0.02% BSA, 0.02% Tween-20, 10 μM NADPH and 100 μM α-KG. The final reaction mixture contained 2.5% DMSO and test compounds with concentrations ranging 0.0000008-25 μM. The IDH1 (R132H) enzyme was used at a final concentration of 10 nM.
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 459.86, ALogP 4.76, HBA 7, HBD 1, PSA 89.47, QED 0.67
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OCC2(C)C)n1)c1cnc(OCC(F)(F)F)c(Cl)c1
InChIKey: RODRKKVXRCCNSS-JTQLQIEISA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide phosphate (NADP+) and R (−)-2-hydroxyglutarate (2HG). The reaction can be monitored kinetically by following the oxidation of NADPH to NADP+ which is measured using fluorescence, excitation at 355 nm and emission at 530 nm. Reactions were monitored using the Perkin-Elmer Envision, Model 2101. More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Cat. No. 781076) using a final reaction volume of 20 μL and the following assay buffer conditions: 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM DTT, 0.02% BSA, 0.02% Tween-20, 10 μM NADPH and 100 μM α-KG. The final reaction mixture contained 2.5% DMSO and test compounds with concentrations ranging 0.0000008-25 μM. The IDH1 (R132H) enzyme was used at a final concentration of 10 nM.
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 445.83, ALogP 4.37, HBA 7, HBD 1, PSA 89.47, QED 0.71
Compound (SMILES): C[C@H](Nc1nc(Cl)cc(N2CCOC2=O)n1)c1ccc(-c2cnn(C)c2)cc1
InChIKey: SNUBOOQYWJQJPN-LBPRGKRZSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide phosphate (NADP+) and R (−)-2-hydroxyglutarate (2HG). The reaction can be monitored kinetically by following the oxidation of NADPH to NADP+ which is measured using fluorescence, excitation at 355 nm and emission at 530 nm. Reactions were monitored using the Perkin-Elmer Envision, Model 2101. More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Cat. No. 781076) using a final reaction volume of 20 μL and the following assay buffer conditions: 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM DTT, 0.02% BSA, 0.02% Tween-20, 10 μM NADPH and 100 μM α-KG. The final reaction mixture contained 2.5% DMSO and test compounds with concentrations ranging 0.0000008-25 μM. The IDH1 (R132H) enzyme was used at a final concentration of 10 nM.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 398.85, ALogP 3.66, HBA 7, HBD 1, PSA 85.17, QED 0.66
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(C(C)(C)C)nc2)n1
InChIKey: NXVVSOKQKZSNHO-GOEBONIOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide phosphate (NADP+) and R (−)-2-hydroxyglutarate (2HG). The reaction can be monitored kinetically by following the oxidation of NADPH to NADP+ which is measured using fluorescence, excitation at 355 nm and emission at 530 nm. Reactions were monitored using the Perkin-Elmer Envision, Model 2101. More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Cat. No. 781076) using a final reaction volume of 20 μL and the following assay buffer conditions: 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM DTT, 0.02% BSA, 0.02% Tween-20, 10 μM NADPH and 100 μM α-KG. The final reaction mixture contained 2.5% DMSO and test compounds with concentrations ranging 0.0000008-25 μM. The IDH1 (R132H) enzyme was used at a final concentration of 10 nM.
Measurement: IC50 = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 383.5, ALogP 4.32, HBA 6, HBD 1, PSA 80.24, QED 0.83
Compound (SMILES): Cc1c(-c2ccc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)cnn1C
InChIKey: OBLWMTFYWMJXMH-MGPUTAFESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Fluorescence Biochemical Assay: The IDH1 (R132H) mutant catalyzes the reduced form of NADP+ (NADPH) and α-ketoglutarate (α-KG) to form nicotinamide adenine dinucleotide phosphate (NADP+) and R (−)-2-hydroxyglutarate (2HG). The reaction can be monitored kinetically by following the oxidation of NADPH to NADP+ which is measured using fluorescence, excitation at 355 nm and emission at 530 nm. Reactions were monitored using the Perkin-Elmer Envision, Model 2101. More specifically, the biochemical reactions were performed at room temperature in 384-well Greiner flat-bottom plates (Cat. No. 781076) using a final reaction volume of 20 μL and the following assay buffer conditions: 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM DTT, 0.02% BSA, 0.02% Tween-20, 10 μM NADPH and 100 μM α-KG. The final reaction mixture contained 2.5% DMSO and test compounds with concentrations ranging 0.0000008-25 μM. The IDH1 (R132H) enzyme was used at a final concentration of 10 nM.
Measurement: IC50 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 420.52, ALogP 4.34, HBA 7, HBD 1, PSA 85.17, QED 0.64