lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC(F)(F)F)c(N)c3C(N)=O)cnc2c1
InChIKey: QDNYKPYYLWQMPU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK as substrate after 90 mins by Kinase glo luciferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.34, ALogP 2.74, HBA 6, HBD 2, PSA 109.05, QED 0.71
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CC4)c(N)c3C(N)=O)cnc2c1
InChIKey: SOBPJJCTFHUZHH-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 351.41, ALogP 2.59, HBA 6, HBD 2, PSA 109.05, QED 0.71
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCC4)c(N)c3C(N)=O)cnc2c1
InChIKey: ATIDQUUZAPHKND-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 2.9, HBA 6, HBD 2, PSA 109.05, QED 0.73
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCCC4)c(N)c3C(N)=O)cnc2c1
InChIKey: KKVWPXTXOCRUQG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.44, ALogP 3.29, HBA 6, HBD 2, PSA 109.05, QED 0.72
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCCCC4)c(N)c3C(N)=O)cnc2c1
InChIKey: YXEUOWLDWIHNLO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 3.68, HBA 6, HBD 2, PSA 109.05, QED 0.7
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCOCC4)c(N)c3C(N)=O)cnc2c1
InChIKey: VTPYDZCVVYWSRL-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 381.44, ALogP 2.53, HBA 7, HBD 2, PSA 118.28, QED 0.7
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCCCCC4)c(N)c3C(N)=O)cnc2c1
InChIKey: CMVANALWKBATOM-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 393.49, ALogP 4.07, HBA 6, HBD 2, PSA 109.05, QED 0.64
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CCCCC4)c(N)c3C(N)=O)cnc2c1
InChIKey: SHQJMIVAJKVTPY-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 393.49, ALogP 3.76, HBA 6, HBD 2, PSA 109.05, QED 0.66
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)CO)c(N)c3C(N)=O)cnc2c1
InChIKey: VINBTOORIXBXPF-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 355.4, ALogP 1.73, HBA 7, HBD 3, PSA 129.28, QED 0.62
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC(C)(C)O)c(N)c3C(N)=O)cnc2c1
InChIKey: VUSWSOVTPRKZMU-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.43, ALogP 1.95, HBA 7, HBD 3, PSA 129.28, QED 0.61
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)CCO)c(N)c3C(N)=O)cnc2c1
InChIKey: CKYKSFPZSGEXCP-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.43, ALogP 2.12, HBA 7, HBD 3, PSA 129.28, QED 0.58
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC(C)(C)CO)c(N)c3C(N)=O)cnc2c1
InChIKey: JNCYMMFOKVMRMU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 2.2, HBA 7, HBD 3, PSA 129.28, QED 0.57
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)ccc2n1
InChIKey: RLTAZJWBDYRQHS-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 353.43, ALogP 2.93, HBA 6, HBD 2, PSA 109.05, QED 0.75
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)C)c(N)c3C(N)=O)ccc2n1
InChIKey: ZJJBVMKTKNKOMY-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 339.4, ALogP 2.76, HBA 6, HBD 2, PSA 109.05, QED 0.74
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC4CC4)c(N)c3C(N)=O)ccc2n1
InChIKey: YTPFAWUHOBXMNJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.41, ALogP 2.59, HBA 6, HBD 2, PSA 109.05, QED 0.71
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCCCC4)c(N)c3C(N)=O)ccc2n1
InChIKey: ONQFGFIAOHMNST-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase (SINGLE PROTEIN), Plasmodium falciparum
UniProt: W7JX98
Assay: Inhibition of recombinant Plasmodium falciparum PKG assessed as decrease in depletion of ATP by Kinase glo luciferase assay
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 379.46, ALogP 3.68, HBA 6, HBD 2, PSA 109.05, QED 0.7
Compound (SMILES): CCOc1ccc2cc(-c3nn(C4CCCCCC4)c(N)c3C(N)=O)ccc2n1
InChIKey: ZJDQCUMJDLLUFT-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.49, ALogP 4.07, HBA 6, HBD 2, PSA 109.05, QED 0.64
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC(C)(C)CO)c(N)c3C(N)=O)ccc2n1
InChIKey: SVSZSOYWPORIAV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 383.45, ALogP 2.2, HBA 7, HBD 3, PSA 129.28, QED 0.57
Compound (SMILES): CC(C)(C)n1nc(-c2cnc3cc(F)ccc3c2)c(C(N)=O)c1N
InChIKey: QHBDRDRJQJTZOX-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 327.36, ALogP 2.67, HBA 5, HBD 2, PSA 99.82, QED 0.76
Compound (SMILES): CC(C)(C)n1nc(-c2cnc3cc(Cl)ccc3c2)c(C(N)=O)c1N
InChIKey: WBDAGEMKPQGVJA-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 343.82, ALogP 3.19, HBA 5, HBD 2, PSA 99.82, QED 0.75
Compound (SMILES): CC(C)(C)n1nc(-c2cnc3cc(C(F)(F)F)ccc3c2)c(C(N)=O)c1N
InChIKey: NWHSGEQUBWPLBD-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 377.37, ALogP 3.55, HBA 5, HBD 2, PSA 99.82, QED 0.71
Compound (SMILES): Cc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: QNWAWMYUVHCJOJ-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 323.4, ALogP 2.84, HBA 5, HBD 2, PSA 99.82, QED 0.76
Compound (SMILES): CCc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: QUPSOTTWHXSAPW-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 337.43, ALogP 3.1, HBA 5, HBD 2, PSA 99.82, QED 0.77
Compound (SMILES): COc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: OICIQHXOTTYPMV-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 339.4, ALogP 2.54, HBA 6, HBD 2, PSA 109.05, QED 0.76
Compound (SMILES): CC(C)(C)n1nc(-c2cnc3cc(OC(F)(F)F)ccc3c2)c(C(N)=O)c1N
InChIKey: YJMHWCFTOAMRPN-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 393.37, ALogP 3.43, HBA 6, HBD 2, PSA 109.05, QED 0.71
Compound (SMILES): CC(C)Oc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: NIWCEFPYEYYQMN-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 367.45, ALogP 3.32, HBA 6, HBD 2, PSA 109.05, QED 0.74
Compound (SMILES): CCCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: LMHOKWLCLYLTHX-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 367.45, ALogP 3.32, HBA 6, HBD 2, PSA 109.05, QED 0.72
Compound (SMILES): CC(C)(C)n1nc(-c2cnc3cc(OCC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: LJDXURUFAXNINU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human SRC using Ac-EIYGEFKKK as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.46, ALogP 3.32, HBA 6, HBD 2, PSA 109.05, QED 0.71
Compound (SMILES): CC(C)COc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: LKNZTNVERDBXML-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 381.48, ALogP 3.57, HBA 6, HBD 2, PSA 109.05, QED 0.7
Compound (SMILES): CC(C)(C)n1nc(-c2cnc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: NPQIPWMDLIWSMO-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 365.44, ALogP 3.08, HBA 6, HBD 2, PSA 109.05, QED 0.74
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3nc(OC4CC4)ccc3c2)c(C(N)=O)c1N
InChIKey: WFGZCBMYRMUNLE-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 365.44, ALogP 3.08, HBA 6, HBD 2, PSA 109.05, QED 0.74
Compound (SMILES): CC(C)(C)n1nc(-c2cnc3cc(OC4CCC4)ccc3c2)c(C(N)=O)c1N
InChIKey: ILMARQUWIMHOSG-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 379.46, ALogP 3.47, HBA 6, HBD 2, PSA 109.05, QED 0.72
Compound (SMILES): CC(C)(C)n1nc(-c2ccc3nc(OC4CCC4)ccc3c2)c(C(N)=O)c1N
InChIKey: BTTULLMSRICKGC-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 379.46, ALogP 3.47, HBA 6, HBD 2, PSA 109.05, QED 0.72
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccccc3)s2)n1
InChIKey: LHMBJRUBDQYYSV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of GST-tagged human SIRT1 (133 to 747 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.5, ALogP 3.87, HBA 6, HBD 1, PSA 67.77, QED 0.53
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc4ccccc34)s2)n1
InChIKey: MENNDDDTIIZDDN-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of GST-tagged human SIRT1 (133 to 747 amino acids) using ZMAL as substrate after 4 hrs by fluorescence-based microplate reader method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 420.56, ALogP 5.02, HBA 6, HBD 1, PSA 67.77, QED 0.35
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3cccc4ccc(Cl)cc34)s2)n1
InChIKey: CURCBYFDFLHMLI-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of recombinant human GST-tagged Sirt1 (133 to 747 residues) using Z-(Ac)Lys-AMC as substrate measured after 4 hrs by high-throughput fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 455.01, ALogP 5.68, HBA 6, HBD 1, PSA 67.77, QED 0.3
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2ncc(Cc3ccc4ccccc4c3)s2)n1
InChIKey: SCGVCPDSOKXNGR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human SIRT2 (25-389 aa) expressed in Escherichia coli BL21 using ZMAL (Z-Lys(Acetyl)-AMC) as substrate incubated for 4 hrs by fluorescence based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 420.56, ALogP 5.02, HBA 6, HBD 1, PSA 67.77, QED 0.35
Compound (SMILES): CC1(c2nc(-c3ccccc3)c[nH]2)Cc2c([nH]c3ccccc23)C(C2CCOCC2)N1
InChIKey: VMVCWWJIBFEZGN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG
Measurement: IC50 = 1634 nM (pChEMBL 5.789999961853027)
Descriptors: MW 412.54, ALogP 5.09, HBA 3, HBD 3, PSA 65.73, QED 0.44
Compound (SMILES): c1ccc2c3c([nH]c2c1)C(C1CCOCC1)NC(c1nc(C2CCCCC2)c[nH]1)C3
InChIKey: JXVGPGJMRYIUJF-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 404.56, ALogP 5.29, HBA 3, HBD 3, PSA 65.73, QED 0.56
Compound (SMILES): CC(C)(C)c1c[nH]c(C2Cc3c([nH]c4ccccc34)C(C3CCOCC3)N2)n1
InChIKey: FLSWZYPJDXADLM-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 1008 nM (pChEMBL 6)
Descriptors: MW 378.52, ALogP 4.54, HBA 3, HBD 3, PSA 65.73, QED 0.61
Compound (SMILES): c1ccc2c3c([nH]c2c1)C(C1CCOCC1)NC(c1nc(C24CC5CC(CC(C5)C2)C4)c[nH]1)C3
InChIKey: GUAHVUWKWMHTTN-UHFFFAOYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.63, ALogP 5.71, HBA 3, HBD 3, PSA 65.73, QED 0.47
Compound (SMILES): Fc1cccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)c1
InChIKey: DNITWLZAUQRPQG-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 416.5, ALogP 5.05, HBA 3, HBD 3, PSA 65.73, QED 0.44
Compound (SMILES): Fc1ccccc1-c1c[nH]c([C@H]2Cc3c([nH]c4ccccc34)[C@@H](C3CCOCC3)N2)n1
InChIKey: FFYJQSILEVAQNN-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 416.5, ALogP 5.05, HBA 3, HBD 3, PSA 65.73, QED 0.44
Compound (SMILES): Clc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: VOYCIFHACNYYHC-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.96, ALogP 5.57, HBA 3, HBD 3, PSA 65.73, QED 0.4
Compound (SMILES): N#Cc1cccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)c1
InChIKey: KFMWXNWQTJERRJ-ISKFKSNPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 423.52, ALogP 4.78, HBA 4, HBD 3, PSA 89.52, QED 0.44
Compound (SMILES): Cc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: BPXANCDAUIMICT-ISKFKSNPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 412.54, ALogP 5.22, HBA 3, HBD 3, PSA 65.73, QED 0.43
Compound (SMILES): FC(F)(F)c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: PXBQRFJOOPDOGZ-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 1517 nM (pChEMBL 5.820000171661377)
Descriptors: MW 466.51, ALogP 5.93, HBA 3, HBD 3, PSA 65.73, QED 0.35
Compound (SMILES): Oc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: MWVDLRPQVQMFCC-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 414.51, ALogP 4.62, HBA 4, HBD 4, PSA 85.96, QED 0.39
Compound (SMILES): COc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: RUOZVOGUTFSZGP-ISKFKSNPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 428.54, ALogP 4.92, HBA 4, HBD 3, PSA 74.96, QED 0.43
Compound (SMILES): COc1cccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)c1
InChIKey: KHSMGBDZSNMXGS-ISKFKSNPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 428.54, ALogP 4.92, HBA 4, HBD 3, PSA 74.96, QED 0.43
Compound (SMILES): FC(F)(F)Oc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: SNSIAHRYDCJHNH-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.51, ALogP 5.81, HBA 4, HBD 3, PSA 74.96, QED 0.34
Compound (SMILES): FC(F)(F)Oc1cccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)c1
InChIKey: PORAWELIIZSLJF-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 482.51, ALogP 5.81, HBA 4, HBD 3, PSA 74.96, QED 0.34
Compound (SMILES): c1ccc(-c2ccc(-c3c[nH]c([C@H]4Cc5c([nH]c6ccccc56)[C@@H](C5CCOCC5)N4)n3)cc2)cc1
InChIKey: XYETXVHXUVDSNG-XRKRLSELSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.61, ALogP 6.58, HBA 3, HBD 3, PSA 65.73, QED 0.28
Compound (SMILES): O=C(O)c1cccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)c1
InChIKey: SIMQECNDFGYXME-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 > 1333 nM (pChEMBL 5.875)
Descriptors: MW 442.52, ALogP 4.61, HBA 4, HBD 4, PSA 103.03, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: ILMVPLJNLJWQQB-ISKFKSNPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 > 1333 nM (pChEMBL 5.875)
Descriptors: MW 476.6, ALogP 4.32, HBA 5, HBD 3, PSA 99.87, QED 0.41
Compound (SMILES): Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1F
InChIKey: ZLYIXARJBBRFDR-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 434.49, ALogP 5.19, HBA 3, HBD 3, PSA 65.73, QED 0.42
Compound (SMILES): Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)c(F)c1
InChIKey: GAGIZVXQARBUAM-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 434.49, ALogP 5.19, HBA 3, HBD 3, PSA 65.73, QED 0.42
Compound (SMILES): Cn1cc(-c2ccc(F)cc2)nc1[C@H]1Cc2c([nH]c3ccccc23)[C@@H](C2CCOCC2)N1
InChIKey: VXIPNVNAURJKTO-ISKFKSNPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 430.53, ALogP 5.06, HBA 4, HBD 2, PSA 54.87, QED 0.48
Compound (SMILES): Cn1c2c(c3ccccc31)C[C@H](c1nc(-c3ccc(F)cc3)c[nH]1)N[C@@H]2C1CCOCC1
InChIKey: FZQDRCUKAVTBJY-ZJSXRUAMSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 430.53, ALogP 5.06, HBA 4, HBD 2, PSA 54.87, QED 0.48
Compound (SMILES): Cc1[nH]c([C@H]2Cc3c([nH]c4ccccc34)[C@@H](C3CCOCC3)N2)nc1-c1ccccc1
InChIKey: BDJVOWCIFUMRCN-ISKFKSNPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 412.54, ALogP 5.22, HBA 3, HBD 3, PSA 65.73, QED 0.43
Compound (SMILES): Fc1ccc(-c2cc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]n2)cc1
InChIKey: UWOOOJUEPGGPCJ-ISKFKSNPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 416.5, ALogP 5.05, HBA 3, HBD 3, PSA 65.73, QED 0.44
Compound (SMILES): c1ccc(-c2nc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)c[nH]2)cc1
InChIKey: ZIECGUJJWHJVQV-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 398.51, ALogP 4.91, HBA 3, HBD 3, PSA 65.73, QED 0.46
Compound (SMILES): Fc1ccc(-c2n[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: RPYGDVQBRLSKDU-NHCUHLMSSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
Descriptors: MW 417.49, ALogP 4.45, HBA 4, HBD 3, PSA 78.62, QED 0.46
Compound (SMILES): c1ccc2c3c([nH]c2c1)[C@@H](C1CCOCC1)N[C@@H](c1nc(-c2ccsc2)c[nH]1)C3
InChIKey: GJXBTFZLJZMFBR-TZIWHRDSSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 404.54, ALogP 4.97, HBA 4, HBD 3, PSA 65.73, QED 0.45
Compound (SMILES): Clc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)s1
InChIKey: ZKMHPLOAJIQCDF-DYESRHJHSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 438.98, ALogP 5.63, HBA 4, HBD 3, PSA 65.73, QED 0.39
Compound (SMILES): Cc1csc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)c1
InChIKey: JJGDDWDDDRGYCY-DENIHFKCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 418.57, ALogP 5.28, HBA 4, HBD 3, PSA 65.73, QED 0.42
Compound (SMILES): c1ccc2c3c([nH]c2c1)[C@@H](C1CCOCC1)N[C@@H](c1nc(-c2csc4ccccc24)c[nH]1)C3
InChIKey: PAQMBKGYCRJEDT-RCZVLFRGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 454.6, ALogP 6.13, HBA 4, HBD 3, PSA 65.73, QED 0.31
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)nc1
InChIKey: ZESIYZLDSXKFRW-IFMALSPDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 399.5, ALogP 4.31, HBA 4, HBD 3, PSA 78.62, QED 0.48
Compound (SMILES): c1ccc2c3c([nH]c2c1)[C@@H](C1CCOCC1)N[C@@H](c1nc(-c2ccncc2)c[nH]1)C3
InChIKey: DQCMTJIUFHGMTG-IFMALSPDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 399.5, ALogP 4.31, HBA 4, HBD 3, PSA 78.62, QED 0.48
Compound (SMILES): c1cncc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)c1
InChIKey: PCCOGKSWBNUTIO-IFMALSPDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 399.5, ALogP 4.31, HBA 4, HBD 3, PSA 78.62, QED 0.48
Compound (SMILES): c1ccc2c3c([nH]c2c1)[C@@H](C1CCOCC1)N[C@@H](c1nc(-c2cnccn2)c[nH]1)C3
InChIKey: YATPYAUAVXRETC-WIYYLYMNSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 400.49, ALogP 3.7, HBA 5, HBD 3, PSA 91.51, QED 0.49
Compound (SMILES): c1cnc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)nc1
InChIKey: QRVXPERVPXCYMH-UYAOXDASSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 > 1333 nM (pChEMBL 5.875)
Descriptors: MW 400.49, ALogP 3.7, HBA 5, HBD 3, PSA 91.51, QED 0.49
Compound (SMILES): c1ccc2c3c([nH]c2c1)[C@@H](C1CCOCC1)N[C@@H](c1nc(-c2cscn2)c[nH]1)C3
InChIKey: LRBVXOXANRZCJA-YLJYHZDGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 405.53, ALogP 4.37, HBA 5, HBD 3, PSA 78.62, QED 0.47
Compound (SMILES): c1ccc2c3c([nH]c2c1)[C@@H](C1CCOCC1)N[C@@H](c1nc(-c2nccs2)c[nH]1)C3
InChIKey: YWFOKNNLAYJRDF-IEBWSBKVSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 > 1333 nM (pChEMBL 5.875)
Descriptors: MW 405.53, ALogP 4.37, HBA 5, HBD 3, PSA 78.62, QED 0.47
Compound (SMILES): Fc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)nc1
InChIKey: ZABCRIKQBLSAOC-IFMALSPDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 417.49, ALogP 4.45, HBA 4, HBD 3, PSA 78.62, QED 0.46
Compound (SMILES): Clc1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)nc1
InChIKey: LFBFODFZAZSSGR-IFMALSPDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 433.94, ALogP 4.96, HBA 4, HBD 3, PSA 78.62, QED 0.43
Compound (SMILES): COc1cccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)n1
InChIKey: XKECADRQWWLRNM-NFBKMPQASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 429.52, ALogP 4.32, HBA 5, HBD 3, PSA 87.85, QED 0.45
Compound (SMILES): Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: JZNABXYYUQKYEX-AJTFRIOCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 476.54, ALogP 4.16, HBA 7, HBD 3, PSA 113.24, QED 0.35
Compound (SMILES): Cc1nc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: JZNABXYYUQKYEX-AMGIVPHBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 476.54, ALogP 4.16, HBA 7, HBD 3, PSA 113.24, QED 0.35
Compound (SMILES): Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccccn4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: RNNAHTOOMXEFIF-QFQXNSOFSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 477.53, ALogP 3.56, HBA 8, HBD 3, PSA 126.13, QED 0.35
Compound (SMILES): Cc1nc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccccn4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: RNNAHTOOMXEFIF-RLWLMLJZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 477.53, ALogP 3.56, HBA 8, HBD 3, PSA 126.13, QED 0.35
Compound (SMILES): Cc1nc([C@@]2(c3cnn(C)c3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)no1
InChIKey: MQOWSXSGMALBJL-RLWLMLJZSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 495.52, ALogP 3.7, HBA 8, HBD 3, PSA 126.13, QED 0.34
Compound (SMILES): COc1cccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@](c4cnn(C)c4)(c4noc(C)n4)N3)n2)n1
InChIKey: MBFARSZGJXRMQQ-JIPXPUAJSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human somatostatin receptor type 3 assessed as inhibition of cAMP levels
Measurement: EC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 507.56, ALogP 3.57, HBA 9, HBD 3, PSA 135.36, QED 0.32
Compound (SMILES): COc1cccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@](c4cnn(C)c4)(c4noc(C)n4)N3)n2)n1
InChIKey: MBFARSZGJXRMQQ-ZBLYBZFDSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Binding affinity to human somatostatin receptor type 3
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 507.56, ALogP 3.57, HBA 9, HBD 3, PSA 135.36, QED 0.32
Compound (SMILES): CC1(C)C(=O)CC[C@]2(C)[C@H]3CC=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: CGZZFWMLSVHLFZ-LRRFPYJLSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of CE1 in human liver microsomes using 2-(2-Benzoyl-3-methoxyphenyl) benzothiazole as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 = 23610 nM (pChEMBL 4.630000114440918)
Descriptors: MW 454.7, ALogP 7.44, HBA 2, HBD 1, PSA 54.37, QED 0.42
Compound (SMILES): CN(C)CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC(=O)[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: CETWLPWQNRYATO-JYVVQSDUSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of CE1 in human liver microsomes using 2-(2-Benzoyl-3-methoxyphenyl) benzothiazole as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 541.82, ALogP 6.43, HBA 5, HBD 1, PSA 66.84, QED 0.42
Compound (SMILES): CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(N)=O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12
InChIKey: CYOZWMBNVQNDKX-YKLVYJNSSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of CE1 in human liver microsomes using 2-(2-Benzoyl-3-methoxyphenyl) benzothiazole as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 = 6990 nM (pChEMBL 5.159999847412109)
Descriptors: MW 469.71, ALogP 5.81, HBA 3, HBD 2, PSA 80.39, QED 0.51
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C#N)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: GBQQBVYMDCLTKC-PQWABCCHSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of CE1 in human liver microsomes using 2-(2-Benzoyl-3-methoxyphenyl) benzothiazole as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 493.73, ALogP 7.42, HBA 4, HBD 0, PSA 67.16, QED 0.36
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)OCCN(C)C)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: ZMUQILLBVVDEAF-KNPCULJYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of CE1 in human liver microsomes using 2-(2-Benzoyl-3-methoxyphenyl) benzothiazole as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 = 12310 nM (pChEMBL 4.909999847412109)
Descriptors: MW 583.85, ALogP 7, HBA 6, HBD 0, PSA 72.91, QED 0.32
Compound (SMILES): CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LOTCYWUEZUMANG-OJTFNSJNSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of CE1 in human liver microsomes using 2-(2-Benzoyl-3-methoxyphenyl) benzothiazole as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 = 25090 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.77, ALogP 7.71, HBA 3, HBD 1, PSA 46.53, QED 0.32
Compound (SMILES): CCOC(=O)[C@@]1(C)CC[C@]2(C)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCC(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: UJCCELSWWRMAPH-AYVZPHPZSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of CE1 in human liver microsomes using 2-(2-Benzoyl-3-methoxyphenyl) benzothiazole as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by LC-UV analysis
Measurement: IC50 = 20410 nM (pChEMBL 4.690000057220459)
Descriptors: MW 584.84, ALogP 8.13, HBA 5, HBD 1, PSA 89.9, QED 0.25
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2cc3c(cc2Oc2ccc(OCc4ccccc4)cc2)n(C)c(=O)n3C)c1
InChIKey: ZYRRZJBEMXLMQE-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 519.58, ALogP 3.78, HBA 9, HBD 1, PSA 109.38, QED 0.33
Compound (SMILES): Cn1cnc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCc4ccccc4)c2)n(C)c(=O)n3C)c1
InChIKey: KPYRLQFTLBYXKF-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 519.58, ALogP 3.78, HBA 9, HBD 1, PSA 109.38, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2cccc(OCc4ccccc4)c2)n(C)c(=O)n3C)cc1OC
InChIKey: OVQRUFSHJHJYMA-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant human His-tagged TRIM24-PHD/bromodomain expressed in Escherichia coli strains BL21 (DE3) cells using biotinylated H3K23ac (1 to 33 residues) peptide after 1 hr by AlphaScreen assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 575.64, ALogP 5.07, HBA 9, HBD 1, PSA 110.02, QED 0.25