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Compound Detail

CHEMBL5776934

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CC(C)n1nc(-c2ccc3cc(OCc4ccc(CC(F)(F)F)c(Cl)c4)ccc3c2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5776934
Phase Preclinical
Structure Type MOL
InChI Key PYEQRYTVMCYLNY-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

526.0
MW (Da)
7.15
ALogP
6
HBA
1
HBD
78.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H23ClF3N5O
MW 525.96
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -0.95

Activity Summary

IC50 8 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 7.8 7.8 15.9 2
Unchecked
CHEMBL612545
 IC50 7.8 6.885 15.9 4
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.4 6.4 400.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 5.75 5.75 1798.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-domain protein kinase 1 IC50 = 15.9 nM 7.8 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 15.9 nM 7.8 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 15.9 nM 7.8 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 262.0 nM 6.58 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 262.0 nM 6.58 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 262.0 nM 6.58 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 400.0 nM 6.4 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase ABL1 IC50 = 1798.0 nM 5.75 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -

Data from ChEMBL 36 via Core Engine