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Compound Detail

CHEMBL2079214

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CCCOc1ccc2cc(-c3nn(C(C)C)c4ncnc(N)c34)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2079214
Phase Preclinical
Structure Type MOL
InChI Key NVFPMSWRLJYMJE-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)
0.56
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 C21H23N5O
MW 361.45
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.92

Activity Summary

IC50 13 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 8.49 8.49 3.2 2
Unchecked
CHEMBL612545
 IC50 8.49 7.575 3.2 4
Tyrosine-protein kinase HCK
CHEMBL3234
 IC50 6.61 6.61 244.0 2
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.53 6.5233 298.0 3
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.08 6.08 838.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-domain protein kinase 1 IC50 = 3.2 nM 8.49 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 3.2 nM 8.49 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 3.2 nM 8.49 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 53.2 nM 7.27 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 53.2 nM 7.27 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 53.2 nM 7.27 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase HCK IC50 = 244.0 nM 6.61 Inhibition Assay: Inhibition of human tyrosine kinases. -
Tyrosine-protein kinase HCK IC50 = 244.0 nM 6.61 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 298.0 nM 6.53 Inhibition Assay: Inhibition of human tyrosine kinases. -
Proto-oncogene tyrosine-protein kinase Src IC50 = 298.0 nM 6.53 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 307.0 nM 6.51 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase ABL1 IC50 = 838.0 nM 6.08 Inhibition Assay: Inhibition of human tyrosine kinases. -
Tyrosine-protein kinase ABL1 IC50 = 838.0 nM 6.08 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -

Data from ChEMBL 36 via Core Engine