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Compound Detail

CHEMBL2078865

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CC(C)n1nc(-c2ccc3cc(OCc4ccccc4)ccc3c2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2078865
Phase Preclinical
Structure Type MOL
InChI Key LPHRWFLVTLSQRC-UHFFFAOYSA-N
4
Targets
11
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
5.39
ALogP
6
HBA
1
HBD
78.8
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23N5O
MW 409.49
Aromatic Rings 5
Heavy Atoms 31
NP-Likeness -0.83

Activity Summary

IC50 11 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Calmodulin-domain protein kinase 1
CHEMBL1781862
 IC50 9.1 9.1 0.8 2
Unchecked
CHEMBL612545
 IC50 9.1 7.75 0.8 4
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.42 7.4033 38.0 3
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.5 6.5 316.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Calmodulin-domain protein kinase 1 IC50 = 0.8 nM 9.1 Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of... -
Calmodulin-domain protein kinase 1 IC50 = 0.8 nM 9.1 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 0.8 nM 9.1 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 38.0 nM 7.42 Inhibition Assay: Inhibition of human tyrosine kinases. -
Proto-oncogene tyrosine-protein kinase Src IC50 = 38.0 nM 7.42 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 43.0 nM 7.37 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 49.7 nM 7.3 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 49.7 nM 7.3 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 49.7 nM 7.3 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase ABL1 IC50 = 316.0 nM 6.5 Inhibition Assay: Inhibition of human tyrosine kinases. -
Tyrosine-protein kinase ABL1 IC50 = 316.0 nM 6.5 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -

Data from ChEMBL 36 via Core Engine