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Compound Detail

CHEMBL2079136

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CC(C)n1nc(-c2cc3ccccc3[nH]2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2079136
Phase Preclinical
Structure Type MOL
InChI Key SQZDJBNTERGDSI-UHFFFAOYSA-N
6
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

292.4
MW (Da)
3.14
ALogP
5
HBA
2
HBD
85.4
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H16N6
MW 292.35
Aromatic Rings 4
Heavy Atoms 22
NP-Likeness -0.94

Activity Summary

IC50 14 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 7.92 7.92 11.9 2
Unchecked
CHEMBL612545
 IC50 7.92 7.3425 11.9 4
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
 IC50 7.73 6.73 18.7 4
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.45 6.45 353.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 5.84 5.84 1450.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.34 5.34 4570.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-domain protein kinase 1 IC50 = 11.9 nM 7.92 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 11.9 nM 7.92 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 11.9 nM 7.92 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 18.7 nM 7.73 Time-Resolved Fluorescence Transfer (FRET) Assay: RET and KDR: Kinase activity w... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 18.7 nM 7.73 RET and KDR Enzyme Assay: Kinase activity was detected using CisBio HTRF kinEASE... -
Unchecked IC50 = 70.4 nM 7.15 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 70.4 nM 7.15 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 70.4 nM 7.15 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase ABL1 IC50 = 353.0 nM 6.45 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 1450.0 nM 5.84 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 1870.0 nM 5.73 Time-Resolved Fluorescence Transfer (FRET) Assay: RET and KDR: Kinase activity w... -
Proto-oncogene tyrosine-protein kinase receptor Ret IC50 = 1870.0 nM 5.73 RET and KDR Enzyme Assay: Kinase activity was detected using CisBio HTRF kinEASE... -
Vascular endothelial growth factor receptor 2 IC50 = 4570.0 nM 5.34 Time-Resolved Fluorescence Transfer (FRET) Assay: RET and KDR: Kinase activity w... -
Vascular endothelial growth factor receptor 2 IC50 = 4570.0 nM 5.34 RET and KDR Enzyme Assay: Kinase activity was detected using CisBio HTRF kinEASE... -

Data from ChEMBL 36 via Core Engine