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Compound Detail

CHEMBL5850378

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

Basic Information

ChEMBL ID CHEMBL5850378
Phase Preclinical
Structure Type MOL
InChI Key CRDXYIXAHHOLRR-UHFFFAOYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
3.32
ALogP
6
HBA
2
HBD
98.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N6O
MW 400.49
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.23

Activity Summary

EC50 1 meas. best 7.93
IC50 1 meas. best 7.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.93 7.93 11.8 1
Unchecked
CHEMBL612545
 IC50 7.59 7.59 25.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 11.8 nM 7.93 CaMKII Cell-Based Activity: CaMKII activity in neonatal rat ventricular myocytes... -
Unchecked IC50 = 25.7 nM 7.59 CaMKII delta Biochemical Assay: The biochemical activity of recombinant CaMKIIδ ... -

Data from ChEMBL 36 via Core Engine