lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1cccc(-c2cnc3ccc(-c4ccc(F)cc4)nn23)c1
InChIKey: CRIQLYNHQVIBQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 11878 nM (pChEMBL 4.920000076293945)
Descriptors: MW 305.31, ALogP 3.91, HBA 4, HBD 1, PSA 50.42, QED 0.61
Compound (SMILES): Oc1cccc(-c2cnc3ccc(-c4cccc5ncccc45)nn23)c1
InChIKey: IMWDHJRKAWUVIW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 14636 nM (pChEMBL 4.829999923706055)
Descriptors: MW 338.37, ALogP 4.32, HBA 5, HBD 1, PSA 63.31, QED 0.52
Compound (SMILES): COc1cc(-c2cnc3ccc(-c4cccc(OC(F)(F)F)c4)nn23)ccc1O
InChIKey: ILCCUARHCYRDLL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 401.34, ALogP 4.68, HBA 6, HBD 1, PSA 68.88, QED 0.54
Compound (SMILES): NC(=O)c1ccc(-c2cnc3ccc(Cc4ccc(F)c(F)c4)nn23)cc1
InChIKey: KSINTSLIRFPLQU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 3073 nM (pChEMBL 5.510000228881836)
Descriptors: MW 364.36, ALogP 3.36, HBA 4, HBD 1, PSA 73.28, QED 0.6
Compound (SMILES): CC(=O)c1cccc(-c2cnc3ccc(-c4ccc(N)nc4)nn23)c1
InChIKey: DJKJNAAEJJPQNL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 329.36, ALogP 3.24, HBA 6, HBD 1, PSA 86.17, QED 0.58
Compound (SMILES): COc1cc(-c2ccc3ncc(-c4cccs4)n3n2)ccc1O
InChIKey: WKNSEHBHHQRSLH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 323.38, ALogP 3.84, HBA 6, HBD 1, PSA 59.65, QED 0.62
Compound (SMILES): Nc1ccc(-c2cnc3ccc(Cc4ccccc4)nn23)cn1
InChIKey: AEKJYBHAOJVILP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: ADP-Glo Kinase Assay: The assay procedure determines the IC50 of each potential FYN kinase inhibitor by measuring the enzyme catalyzed ATP-dependent phosphorylation of the FYN substrate peptide. The ADP-Glo Kinase Assay is specifically designed to quantify kinase activity by measuring the ADP produced in the reaction The reaction buffer comprises 40 mM Tris.HCl (pH 7.5), 20 mM MgCl2, 0.1 mg/ml BSA and 5 microM DTT. Individual compounds within the chemical library were dissolved in DMSO at known concentrations. Briefly, 2.5 microliters of reaction buffer containing 3 picograms of FYN kinase and serial dilutions of each potential FYN kinase inhibitor (9 3-fold dilutions of a 10 micromolar top sample) are placed into each well of a 384 well microtiter plate and incubated at room temperature for 30 minutes. An additional 2.5 microliters of reaction buffer containing 100 picograms of the FYN substrate and 12.5 picomoles of ATP are then added to each well and the reaction carried out for 90 minutes at room temperature.
Measurement: IC50 = 3636 nM (pChEMBL 5.440000057220459)
Descriptors: MW 301.35, ALogP 2.96, HBA 5, HBD 1, PSA 69.1, QED 0.63
Compound (SMILES): CN(C)c1ccc(-c2ccc3nnc(-c4cccnc4)n3c2)cc1
InChIKey: UWTBGZMSUBPDSV-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of N-terminal 6His-tagged recombinant full length human GRK5 incubated for 120 mins using casein substrate by ADP-Glo kinase assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 315.38, ALogP 3.52, HBA 5, HBD 0, PSA 46.32, QED 0.58
Compound (SMILES): Clc1cccc(-c2nnc3ccc(-c4ccoc4)cn23)c1
InChIKey: JJPCGONSHILWLO-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of N-terminal 6His-tagged recombinant full length human GRK5 incubated for 120 mins using casein substrate by ADP-Glo kinase assay
Measurement: IC50 <= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 295.73, ALogP 4.31, HBA 4, HBD 0, PSA 43.33, QED 0.55
Compound (SMILES): CN(C)c1cccc(-c2ccc3nnc(-c4cscn4)n3c2)c1
InChIKey: OZFQKZWVWDSJCM-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of N-terminal 6His-tagged recombinant full length human GRK5 incubated for 120 mins using casein substrate by ADP-Glo kinase assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 321.41, ALogP 3.59, HBA 6, HBD 0, PSA 46.32, QED 0.58
Compound (SMILES): c1cnc2ccc(-c3ccc4nnc(-c5cscn5)n4c3)cc2c1
InChIKey: SXANBMXUPWLESF-UHFFFAOYSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of N-terminal 6His-tagged recombinant full length human GRK5 incubated for 120 mins using casein substrate by ADP-Glo kinase assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 329.39, ALogP 4.07, HBA 6, HBD 0, PSA 55.97, QED 0.49
Compound (SMILES): Fc1cccc(F)c1CNc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIKey: NATALHCUHSIDAV-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 410.75, ALogP 5.61, HBA 4, HBD 1, PSA 43.38, QED 0.57
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NCc3c(F)cccc3F)nc1)OC(F)(F)O2
InChIKey: YMZUHOSJDOLEJQ-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 390.34, ALogP 5.27, HBA 4, HBD 1, PSA 43.38, QED 0.62
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NCc3c(F)cccc3F)cn1)OC(F)(F)O2
InChIKey: LUZPKYMYKKLPPR-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 390.34, ALogP 5.27, HBA 4, HBD 1, PSA 43.38, QED 0.62
Compound (SMILES): Fc1cccc(CNc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1Cl
InChIKey: VNKRULBLDZWQMS-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 427.21, ALogP 6.13, HBA 4, HBD 1, PSA 43.38, QED 0.54
Compound (SMILES): FC1(F)Oc2cc(Cl)c(-c3ccc(NCc4ccccc4Cl)nc3)cc2O1
InChIKey: VBUOYDRHEOUCES-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 409.22, ALogP 5.99, HBA 4, HBD 1, PSA 43.38, QED 0.58
Compound (SMILES): FC1(F)Oc2cc(Cl)c(-c3ccc(NCc4ccccc4C(F)(F)F)nc3)cc2O1
InChIKey: BJQUHVVNESMJPK-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 442.77, ALogP 6.35, HBA 4, HBD 1, PSA 43.38, QED 0.48
Compound (SMILES): Fc1ccc(CNc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c(Cl)c1
InChIKey: IFUIPGPHXJOQGH-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 427.21, ALogP 6.13, HBA 4, HBD 1, PSA 43.38, QED 0.54
Compound (SMILES): COc1ccc(F)cc1CNc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIKey: PHSVBTROLPTESE-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 422.79, ALogP 5.48, HBA 5, HBD 1, PSA 52.61, QED 0.59
Compound (SMILES): COc1ccccc1CNc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1
InChIKey: ATJZJFNKLXGVLI-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 404.8, ALogP 5.34, HBA 5, HBD 1, PSA 52.61, QED 0.62
Compound (SMILES): Fc1cccc(CNc2ccc(-c3cc4c(cc3Cl)OC(F)(F)O4)cn2)c1
InChIKey: VQLUDVVLMTYQHA-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 392.76, ALogP 5.47, HBA 4, HBD 1, PSA 43.38, QED 0.64
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NCc3c(F)cccc3F)nc1)CCC2
InChIKey: QWIOZAZVNUWPFH-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 350.41, ALogP 5.44, HBA 2, HBD 1, PSA 24.92, QED 0.68
Compound (SMILES): Cc1ccc(F)cc1CNc1ccc(-c2cc3c(cc2C)CCC3)cn1
InChIKey: KEYAZXGVDHLFKM-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 346.45, ALogP 5.61, HBA 2, HBD 1, PSA 24.92, QED 0.66
Compound (SMILES): Cc1ccccc1CNc1ccc(-c2cc3c(cc2C)OC(F)(F)O3)cn1
InChIKey: MBPRBMDDBLSBKX-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 368.38, ALogP 5.3, HBA 4, HBD 1, PSA 43.38, QED 0.68
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NCc3ccccc3Cl)nc1)OC(F)(F)O2
InChIKey: OZQKZLXKHACBKG-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 388.8, ALogP 5.64, HBA 4, HBD 1, PSA 43.38, QED 0.63
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NCc3ccccc3F)nc1)OC(F)(F)O2
InChIKey: WUNPDOLKYDVBIY-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 372.35, ALogP 5.13, HBA 4, HBD 1, PSA 43.38, QED 0.69
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NCc3c(F)cccc3Cl)nc1)OC(F)(F)O2
InChIKey: BYKSGIBZZYJFEU-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 406.79, ALogP 5.78, HBA 4, HBD 1, PSA 43.38, QED 0.6
Compound (SMILES): Cc1cc2c(cc1-c1cnc(NCc3c(F)cc(F)cc3F)cn1)OC(F)(F)O2
InChIKey: DBZZSOMQAHKBJT-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 409.31, ALogP 4.8, HBA 5, HBD 1, PSA 56.27, QED 0.63
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NCc3c(F)cc(F)cc3F)nc1)OC(F)(F)O2
InChIKey: ZAUMSRIEMSHLCO-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 408.33, ALogP 5.41, HBA 4, HBD 1, PSA 43.38, QED 0.59
Compound (SMILES): Cc1cc2c(cc1-c1ccc(NCc3c(F)ccc(F)c3F)nc1)OC(F)(F)O2
InChIKey: PDFKQGIVAGQNLV-UHFFFAOYSA-N
Target: Calcium release-activated calcium channel protein 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5M848
Assay: Inhibition of CRAC in rat RBL2H3 cells assessed as interacellular calcium level after 30 mins by FLIPR assay
Measurement: IC50 < 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 408.33, ALogP 5.41, HBA 4, HBD 1, PSA 43.38, QED 0.46
Compound (SMILES): Brc1csc2c(N3CCNCC3)nc(-c3ccncc3)nc12
InChIKey: OJAYDVZSDVVGOY-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 376.28, ALogP 2.93, HBA 6, HBD 1, PSA 53.94, QED 0.75
Compound (SMILES): Brc1csc2c(N[C@@H]3CCNC3)nc(-c3ccncc3)nc12
InChIKey: JFSFDKKSPUEHIX-SNVBAGLBSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 376.28, ALogP 3.29, HBA 6, HBD 2, PSA 62.73, QED 0.73
Compound (SMILES): Fc1cnccc1-c1nc(N[C@@H]2CCNC2)c2scc(Br)c2n1
InChIKey: NDYBHIPJGSAQFC-MRVPVSSYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.27, ALogP 3.43, HBA 6, HBD 2, PSA 62.73, QED 0.71
Compound (SMILES): C[C@H](N)CNc1nc(-c2ccncc2F)nc2ccsc12
InChIKey: IPRXIWAKNRLQSG-QMMMGPOBSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.37, ALogP 2.65, HBA 6, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): Fc1cnccc1-c1nc(N[C@@H]2CCNC2)c2sccc2n1
InChIKey: FPNFHPMHNDQPCT-SECBINFHSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 2.67, HBA 6, HBD 2, PSA 62.73, QED 0.78
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2F)nc2ccsc12)Cc1ccccc1
InChIKey: HHVPBHVWZOXDRO-AWEZNQCLSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.46, ALogP 3.87, HBA 6, HBD 2, PSA 76.72, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(-c2cc3nc(-c4ccncc4)nc(N4CCCNCC4)c3s2)cc1
InChIKey: SRYKMKIZMSCUMC-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 443.62, ALogP 5.52, HBA 6, HBD 1, PSA 53.94, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(-c2cc3nc(-c4ccncc4)nc(N4CCNCC4)c3s2)cc1
InChIKey: NPJBXDMAACTWIS-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.59, ALogP 5.13, HBA 6, HBD 1, PSA 53.94, QED 0.49
Compound (SMILES): C[C@@H](N)CNc1nc(-c2ccncc2)nc2cc(-c3ccc(C(C)(C)C)cc3)sc12
InChIKey: VJTDZRQDCSDOLW-OAHLLOKOSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.58, ALogP 5.48, HBA 6, HBD 2, PSA 76.72, QED 0.45
Compound (SMILES): C[C@H](N)CNc1nc(-c2ccncc2)nc2cc(-c3ccc(C(C)(C)C)cc3)sc12
InChIKey: VJTDZRQDCSDOLW-HNNXBMFYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 417.58, ALogP 5.48, HBA 6, HBD 2, PSA 76.72, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(-c2cc3nc(-c4ccncc4)nc(NCCN)c3s2)cc1
InChIKey: HGLSWBQVUOUJCM-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.56, ALogP 5.09, HBA 6, HBD 2, PSA 76.72, QED 0.49
Compound (SMILES): Cc1csc2c(NC[C@H](C)N)nc(-c3ccncc3)nc12
InChIKey: SHNWYNBRVPIDQS-JTQLQIEISA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 299.4, ALogP 2.82, HBA 6, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): Cc1csc2c(N3CCCNCC3)nc(-c3ccncc3)nc12
InChIKey: YOUGRIWQCCCBIM-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 325.44, ALogP 2.86, HBA 6, HBD 1, PSA 53.94, QED 0.79
Compound (SMILES): Cc1csc2c(N3CCNCC3)nc(-c3ccncc3)nc12
InChIKey: VZBKUSSUTPFSHZ-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 311.41, ALogP 2.47, HBA 6, HBD 1, PSA 53.94, QED 0.79
Compound (SMILES): Cc1csc2c(N[C@H]3CCNC3)nc(-c3ccncc3)nc12
InChIKey: JJGKGBHFMUFMDN-LBPRGKRZSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 311.41, ALogP 2.84, HBA 6, HBD 2, PSA 62.73, QED 0.78
Compound (SMILES): Cc1csc2c(N(C)CCN)nc(-c3ccncc3)nc12
InChIKey: YRTHPRCBSQXDCA-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 299.4, ALogP 2.46, HBA 6, HBD 1, PSA 67.93, QED 0.8
Compound (SMILES): C[C@@H](N)CNc1nc(-c2ccncc2)nc2cc(-c3ccccc3)sc12
InChIKey: VHFKPRNRSLTBPE-CYBMUJFWSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.47, ALogP 4.18, HBA 6, HBD 2, PSA 76.72, QED 0.56
Compound (SMILES): C[C@H](N)CNc1nc(-c2ccncc2)nc2cc(-c3ccccc3)sc12
InChIKey: VHFKPRNRSLTBPE-ZDUSSCGKSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 361.47, ALogP 4.18, HBA 6, HBD 2, PSA 76.72, QED 0.56
Compound (SMILES): c1ccc(-c2cc3nc(-c4ccncc4)nc(N4CCCNCC4)c3s2)cc1
InChIKey: AGCXNDHYPDJNAX-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 387.51, ALogP 4.22, HBA 6, HBD 1, PSA 53.94, QED 0.57
Compound (SMILES): Cc1csc2c(NC[C@@H](C)N)nc(-c3ccncc3)nc12
InChIKey: SHNWYNBRVPIDQS-SNVBAGLBSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 299.4, ALogP 2.82, HBA 6, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): Cc1csc2c(NCCN)nc(-c3ccncc3)nc12
InChIKey: QTANMOBRAHAJFB-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 285.38, ALogP 2.43, HBA 6, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): Clc1cccc2sc3c(N4CCCNCC4)nc(-c4ccncc4)nc3c12
InChIKey: SRSPSOGPXNIZNU-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 395.92, ALogP 4.36, HBA 6, HBD 1, PSA 53.94, QED 0.55
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2)nc2c1sc1cccc(Cl)c12)Cc1ccccc1
InChIKey: FORCACATDYGXGS-KRWDZBQOSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 445.98, ALogP 5.54, HBA 6, HBD 2, PSA 76.72, QED 0.36
Compound (SMILES): C[C@H](N)CNc1nc(-c2ccncc2)nc2c1sc1cccc(Cl)c12
InChIKey: RZZKTKIGXMBTFI-JTQLQIEISA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 369.88, ALogP 4.32, HBA 6, HBD 2, PSA 76.72, QED 0.56
Compound (SMILES): C[C@@H](N)CNc1nc(-c2ccncc2)nc2c1sc1cccc(Cl)c12
InChIKey: RZZKTKIGXMBTFI-SNVBAGLBSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 369.88, ALogP 4.32, HBA 6, HBD 2, PSA 76.72, QED 0.56
Compound (SMILES): NCCNc1nc(-c2ccncc2)nc2c1sc1ncccc12
InChIKey: DCVGLDKXXXQKMS-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 322.4, ALogP 2.67, HBA 7, HBD 2, PSA 89.61, QED 0.6
Compound (SMILES): c1cnc2sc3c(N4CCNCC4)nc(-c4ccncc4)nc3c2c1
InChIKey: RQMYPAMUWSXGIC-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 348.44, ALogP 2.71, HBA 7, HBD 1, PSA 66.83, QED 0.6
Compound (SMILES): c1cnc2sc3c(N4CCCNCC4)nc(-c4ccncc4)nc3c2c1
InChIKey: NDFZLPULEAGXSE-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 362.46, ALogP 3.1, HBA 7, HBD 1, PSA 66.83, QED 0.59
Compound (SMILES): C[C@H](N)CNc1nc(-c2ccncc2)nc2c1sc1ncccc12
InChIKey: QMSQLLMWYTTYRO-JTQLQIEISA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 336.42, ALogP 3.06, HBA 7, HBD 2, PSA 89.61, QED 0.6
Compound (SMILES): C[C@@H](N)CNc1nc(-c2ccncc2)nc2c1sc1ncccc12
InChIKey: QMSQLLMWYTTYRO-SNVBAGLBSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 336.42, ALogP 3.06, HBA 7, HBD 2, PSA 89.61, QED 0.6
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N3CCNCC3)nc(-c3ccncc3)nc12
InChIKey: OIVRHEQXMPIFNY-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.49, ALogP 3.33, HBA 7, HBD 1, PSA 66.83, QED 0.58
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N3CCCNCC3)nc(-c3ccncc3)nc12
InChIKey: DJJXWEGUPVSBEL-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.52, ALogP 3.72, HBA 7, HBD 1, PSA 66.83, QED 0.56
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(NC[C@H](C)N)nc(-c3ccncc3)nc12
InChIKey: SBVYNSINPDQOPR-NSHDSACASA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 364.48, ALogP 3.68, HBA 7, HBD 2, PSA 89.61, QED 0.57
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(NC[C@@H](C)N)nc(-c3ccncc3)nc12
InChIKey: SBVYNSINPDQOPR-LLVKDONJSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 364.48, ALogP 3.68, HBA 7, HBD 2, PSA 89.61, QED 0.57
Compound (SMILES): Clc1cccc2sc3c(N[C@@H]4CCNC4)nc(-c4ccncc4)nc3c12
InChIKey: ZWJNBTCOKDPBJG-GFCCVEGCSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.89, ALogP 4.33, HBA 6, HBD 2, PSA 62.73, QED 0.55
Compound (SMILES): CN(CCN)c1nc(-c2ccncc2)nc2c1sc1cccc(Cl)c12
InChIKey: VKMZBNFMPWCQLC-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 369.88, ALogP 3.95, HBA 6, HBD 1, PSA 67.93, QED 0.59
Compound (SMILES): NCCNc1nc(-c2ccncc2)nc2c1sc1cccc(Cl)c12
InChIKey: JUWKBPNZYJQRCP-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 355.85, ALogP 3.93, HBA 6, HBD 2, PSA 76.72, QED 0.58
Compound (SMILES): Clc1cccc2sc3c(N4CCNCC4)nc(-c4ccncc4)nc3c12
InChIKey: UPULCXLSPVMJNW-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human PKC-iota kinase domain expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 25 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 381.89, ALogP 3.97, HBA 6, HBD 1, PSA 53.94, QED 0.57
Compound (SMILES): Cc1sc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc2c1-c1ccn[nH]1
InChIKey: DSDAWXITBCCRNP-SFHVURJKSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 441.56, ALogP 4.43, HBA 7, HBD 3, PSA 105.4, QED 0.34
Compound (SMILES): Cc1c(-c2ccn[nH]2)sc2c(N[C@@H]3CCNC3)nc(-c3ccncc3)nc12
InChIKey: ILBNDUAYPWIWNI-CYBMUJFWSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 377.48, ALogP 3.23, HBA 7, HBD 3, PSA 91.41, QED 0.51
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2)nc2c(-c3ccn[nH]3)csc12)Cc1ccccc1
InChIKey: PJHIJSDFDBVWCD-KRWDZBQOSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 427.54, ALogP 4.13, HBA 7, HBD 3, PSA 105.4, QED 0.36
Compound (SMILES): Cn1nccc1-c1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12
InChIKey: SHGDQMRPLUNIPV-SFHVURJKSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.56, ALogP 4.14, HBA 8, HBD 2, PSA 94.54, QED 0.39
Compound (SMILES): Cc1noc(C)c1-c1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12
InChIKey: ADOYHRKXSIAILM-IBGZPJMESA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 456.58, ALogP 5.01, HBA 8, HBD 2, PSA 102.75, QED 0.35
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2)nc2c(-c3cn[nH]c3)csc12)Cc1ccccc1
InChIKey: BRTDDRJGVRVDLY-SFHVURJKSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 427.54, ALogP 4.13, HBA 7, HBD 3, PSA 105.4, QED 0.36
Compound (SMILES): CC(C)Cn1cc(-c2csc3c(NC[C@@H](N)Cc4ccccc4)nc(-c4ccncc4)nc23)cn1
InChIKey: GRBLRZRANHQCKV-QFIPXVFZSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 483.65, ALogP 5.25, HBA 8, HBD 2, PSA 94.54, QED 0.3
Compound (SMILES): Cc1csc(-c2csc3c(NC[C@@H](N)Cc4ccccc4)nc(-c4ccncc4)nc23)c1
InChIKey: VAMVGHOBHWVESV-IBGZPJMESA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 457.63, ALogP 5.77, HBA 7, HBD 2, PSA 76.72, QED 0.32
Compound (SMILES): Cc1ccsc1-c1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12
InChIKey: RITFHALNSURCPT-IBGZPJMESA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 457.63, ALogP 5.77, HBA 7, HBD 2, PSA 76.72, QED 0.32
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2)nc2c(-c3ccc[nH]3)csc12)Cc1ccccc1
InChIKey: HCGAAAMZYSOVRM-SFHVURJKSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 426.55, ALogP 4.73, HBA 6, HBD 3, PSA 92.51, QED 0.35
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2)nc2c(-c3cc[nH]c3)csc12)Cc1ccccc1
InChIKey: AGRMIKPDBNJCAQ-IBGZPJMESA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 426.55, ALogP 4.73, HBA 6, HBD 3, PSA 92.51, QED 0.35
Compound (SMILES): CC(C)(C)[Si](C)(C)C#Cc1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12
InChIKey: FIRGWALHJUBGTG-QHCPKHFHSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 499.76
Compound (SMILES): COCC#Cc1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12
InChIKey: MKZMQZYIXPLTGI-FQEVSTJZSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 429.55, ALogP 3.73, HBA 7, HBD 2, PSA 85.95, QED 0.44
Compound (SMILES): CCCC#Cc1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12
InChIKey: ODIRPSYDBZMIEK-NRFANRHFSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 427.58, ALogP 4.89, HBA 6, HBD 2, PSA 76.72, QED 0.41
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2)nc2c(C#Cc3ccccc3)csc12)Cc1ccccc1
InChIKey: CQFCWQBJBPYBMX-DEOSSOPVSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 461.59, ALogP 5.14, HBA 6, HBD 2, PSA 76.72, QED 0.34
Compound (SMILES): c1cc(-c2nc(N[C@@H]3CCNC3)c3scc(-c4ccn[nH]4)c3n2)ccn1
InChIKey: DIZLWDYGGFCBNG-GFCCVEGCSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 363.45, ALogP 2.92, HBA 7, HBD 3, PSA 91.41, QED 0.52
Compound (SMILES): COC/C=C/c1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12
InChIKey: XIGZYKNZYDDHGR-FKIZTMCRSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 431.57, ALogP 4.39, HBA 7, HBD 2, PSA 85.95, QED 0.41
Compound (SMILES): N[C@H](CNc1nc(-c2ccncc2)nc2c(/C=C/C3CC3)csc12)Cc1ccccc1
InChIKey: CEIZISAGJLKWJI-SHBDEGQCSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 427.58, ALogP 5.16, HBA 6, HBD 2, PSA 76.72, QED 0.41
Compound (SMILES): CC(C)(C)/C=C/c1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12
InChIKey: NHXOHLHAXKPSEB-ZRFOIIEFSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 443.62, ALogP 5.79, HBA 6, HBD 2, PSA 76.72, QED 0.38
Compound (SMILES): C/C=C\c1csc2c(NC[C@@H](N)Cc3ccccc3)nc(-c3ccncc3)nc12
InChIKey: KSFJZAJNFSVANY-WHBBVXQDSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant full-length human PKC-iota expressed in Sf21 cells using FAM-PKCs pseudopeptide derived peptide substrate and 150 uM ATP by fluorescence polarization based IMAP assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 401.54, ALogP 4.77, HBA 6, HBD 2, PSA 76.72, QED 0.47