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Compound Detail

CHEMBL5896441

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CC(C)n1nc(-c2ccc3cc(OCc4ccncc4)ccc3c2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5896441
Phase Preclinical
Structure Type MOL
InChI Key BBLOBZNVTRKTQL-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

410.5
MW (Da)
4.78
ALogP
7
HBA
1
HBD
91.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N6O
MW 410.48
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.88

Activity Summary

IC50 8 meas. best 7.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 7.79 7.79 16.3 2
Unchecked
CHEMBL612545
 IC50 7.79 7.58 16.3 4
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.19 6.19 649.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.05 6.05 897.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-domain protein kinase 1 IC50 = 16.3 nM 7.79 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 16.3 nM 7.79 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 16.3 nM 7.79 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 30.7 nM 7.51 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 30.7 nM 7.51 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 30.7 nM 7.51 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase ABL1 IC50 = 649.0 nM 6.19 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 897.0 nM 6.05 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -

Data from ChEMBL 36 via Core Engine