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Compound Detail

CHEMBL5980464

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CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(C#N)C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5980464
Phase Preclinical
Structure Type MOL
InChI Key BOQNJXPGGDBISR-SFHVURJKSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

514.7
MW (Da)
3.94
ALogP
9
HBA
1
HBD
102.5
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30N8OS
MW 514.66
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -2.07

Activity Summary

EC50 1 meas. best 8.04
IC50 1 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 10.0 10.0 0.1 1
Unchecked
CHEMBL612545
 EC50 8.04 8.04 9.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.1 nM 10.0 CaMKII delta Biochemical Assay: The biochemical activity of recombinant CaMKIIδ ... -
Unchecked EC50 = 9.07 nM 8.04 CaMKII Cell-Based Activity: CaMKII activity in neonatal rat ventricular myocytes... -

Data from ChEMBL 36 via Core Engine