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Compound Detail

CHEMBL5913003

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CCCNC(CC)CNC(=O)c1ccnc(-c2cnn3ccc(-c4ccccc4)nc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5913003
Phase Preclinical
Structure Type MOL
InChI Key ABLGQUOKEADBHO-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
3.97
ALogP
6
HBA
2
HBD
84.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H28N6O
MW 428.54
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.35

Activity Summary

EC50 1 meas. best 8.09
IC50 1 meas. best 8.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.09 8.09 8.2 1
Unchecked
CHEMBL612545
 IC50 8.02 8.02 9.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 8.15 nM 8.09 CaMKII Cell-Based Activity: CaMKII activity in neonatal rat ventricular myocytes... -
Unchecked IC50 = 9.61 nM 8.02 CaMKII delta Biochemical Assay: The biochemical activity of recombinant CaMKIIδ ... -

Data from ChEMBL 36 via Core Engine