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Compound Detail

CHEMBL5860627

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CC(C)n1nc(-c2ccc3cc(OCc4ccc(C(C)(C)C)cc4)ccc3c2)c2c(N)ncnc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5860627
Phase Preclinical
Structure Type MOL
InChI Key HUVZTPCJKNXREB-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

465.6
MW (Da)
6.69
ALogP
6
HBA
1
HBD
78.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H31N5O
MW 465.60
Aromatic Rings 5
Heavy Atoms 35
NP-Likeness -0.91

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 7.0725 15.9 4
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.9 6.9 125.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.71 6.71 194.0 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... -
Proto-oncogene tyrosine-protein kinase Src IC50 = 125.0 nM 6.9 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 147.0 nM 6.83 Biological Assay: Two types of enzyme assays were developed to follow TgCDPK1 ac... -
Unchecked IC50 = 147.0 nM 6.83 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Unchecked IC50 = 147.0 nM 6.83 Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -
Tyrosine-protein kinase ABL1 IC50 = 194.0 nM 6.71 luminescent kinase assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using... -

Data from ChEMBL 36 via Core Engine