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Compound Detail

CHEMBL2079138

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CC(C)Oc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2079138
Phase Preclinical
Structure Type MOL
InChI Key LTZAOEYIDIFFHJ-UHFFFAOYSA-N
5
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
4.60
ALogP
6
HBA
1
HBD
78.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N5O
MW 361.45
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.98

Activity Summary

IC50 13 meas. best 7.99

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 7.99 7.99 10.3 2
Unchecked
CHEMBL612545
 IC50 7.99 7.4275 10.3 4
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.32 6.28 475.0 3
Tyrosine-protein kinase HCK
CHEMBL3234
 IC50 6.27 6.27 541.0 2
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 5.63 5.63 2360.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-domain protein kinase 1 IC50 = 10.3 nM 7.99 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 10.3 nM 7.99 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 10.3 nM 7.99 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 57.3 nM 7.24 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 57.3 nM 7.24 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 57.3 nM 7.24 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 475.0 nM 6.32 Inhibition Assay: Inhibition of human tyrosine kinases. -
Proto-oncogene tyrosine-protein kinase Src IC50 = 475.0 nM 6.32 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase HCK IC50 = 541.0 nM 6.27 Inhibition Assay: Inhibition of human tyrosine kinases. -
Tyrosine-protein kinase HCK IC50 = 541.0 nM 6.27 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 628.0 nM 6.2 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase ABL1 IC50 = 2360.0 nM 5.63 Inhibition Assay: Inhibition of human tyrosine kinases. -
Tyrosine-protein kinase ABL1 IC50 = 2360.0 nM 5.63 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -

Data from ChEMBL 36 via Core Engine