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Compound Detail

CHEMBL2078805

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CC(C)COc1ccc2cc(-c3nn(CC4CCNCC4)c4ncnc(N)c34)ccc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2078805
Phase Preclinical
Structure Type MOL
InChI Key PHSBLNQTZKZQLY-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

430.6
MW (Da)
4.26
ALogP
7
HBA
2
HBD
90.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N6O
MW 430.56
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.73

Activity Summary

IC50 8 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 8.43 8.43 3.7 2
Unchecked
CHEMBL612545
 IC50 8.43 8.235 3.7 4
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 5.13 5.13 7340.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-domain protein kinase 1 IC50 = 3.7 nM 8.43 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 3.7 nM 8.43 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 3.7 nM 8.43 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 6.7 nM 8.17 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 6.7 nM 8.17 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 6.7 nM 8.17 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase ABL1 IC50 = 7340.0 nM 5.13 Inhibition Assay: Inhibition of human tyrosine kinases. -
Tyrosine-protein kinase ABL1 IC50 = 7340.0 nM 5.13 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -

Data from ChEMBL 36 via Core Engine