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Compound Detail

CHEMBL5843416

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CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2c(C)n[nH]c2C)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5843416
Phase Preclinical
Structure Type MOL
InChI Key NFEPUKQBJQFUPV-KRWDZBQOSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

528.7
MW (Da)
4.99
ALogP
8
HBA
2
HBD
104.1
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N8OS
MW 528.69
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -2.03

Activity Summary

EC50 1 meas. best 8.03
IC50 1 meas. best 9.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.62 9.62 0.2 1
Unchecked
CHEMBL612545
 EC50 8.03 8.03 9.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.24 nM 9.62 CaMKII delta Biochemical Assay: The biochemical activity of recombinant CaMKIIδ ... -
Unchecked EC50 = 9.37 nM 8.03 CaMKII Cell-Based Activity: CaMKII activity in neonatal rat ventricular myocytes... -

Data from ChEMBL 36 via Core Engine