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Compound Detail

CHEMBL5984266

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

Basic Information

ChEMBL ID CHEMBL5984266
Phase Preclinical
Structure Type MOL
InChI Key YPMPWTHOIMBBMO-HNNXBMFYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

449.6
MW (Da)
3.56
ALogP
8
HBA
2
HBD
101.4
PSA (Ų)
0.43
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H27N7OS
MW 449.58
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.89

Activity Summary

EC50 1 meas. best 7.98
IC50 1 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 10.4 10.4 0.0 1
Unchecked
CHEMBL612545
 EC50 7.98 7.98 10.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.04 nM 10.4 CaMKII delta Biochemical Assay: The biochemical activity of recombinant CaMKIIδ ... -
Unchecked EC50 = 10.5 nM 7.98 CaMKII Cell-Based Activity: CaMKII activity in neonatal rat ventricular myocytes... -

Data from ChEMBL 36 via Core Engine