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Compound Detail

CHEMBL5821085

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CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4ccns4)nc23)nc(N2CC(OC)C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5821085
Phase Preclinical
Structure Type MOL
InChI Key GBPCKJUNANXWOL-KRWDZBQOSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

520.7
MW (Da)
3.21
ALogP
10
HBA
1
HBD
100.8
PSA (Ų)
0.34
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N8O2S
MW 520.66
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.67

Activity Summary

EC50 1 meas. best 7.86
IC50 1 meas. best 9.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.54 9.54 0.3 1
Unchecked
CHEMBL612545
 EC50 7.86 7.86 13.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.29 nM 9.54 CaMKII delta Biochemical Assay: The biochemical activity of recombinant CaMKIIδ ... -
Unchecked EC50 = 13.9 nM 7.86 CaMKII Cell-Based Activity: CaMKII activity in neonatal rat ventricular myocytes... -

Data from ChEMBL 36 via Core Engine