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Compound Detail

CHEMBL2079167

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C=CCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2079167
Phase Preclinical
Structure Type MOL
InChI Key NREVBIQYDIDHPZ-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

359.4
MW (Da)
4.37
ALogP
6
HBA
1
HBD
78.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N5O
MW 359.43
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.78

Activity Summary

IC50 10 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 9.22 9.22 0.6 2
Unchecked
CHEMBL612545
 IC50 9.22 8.5975 0.6 4
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.7 6.7 199.0 2
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.17 6.17 675.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-domain protein kinase 1 IC50 = 0.6 nM 9.22 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 0.6 nM 9.22 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 0.6 nM 9.22 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 4.1 nM 8.39 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 4.1 nM 8.39 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 4.1 nM 8.39 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 199.0 nM 6.7 Inhibition Assay: Inhibition of human tyrosine kinases. -
Proto-oncogene tyrosine-protein kinase Src IC50 = 199.0 nM 6.7 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase ABL1 IC50 = 675.0 nM 6.17 Inhibition Assay: Inhibition of human tyrosine kinases. -
Tyrosine-protein kinase ABL1 IC50 = 675.0 nM 6.17 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -

Data from ChEMBL 36 via Core Engine