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Compound Detail

CHEMBL6036514

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CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn(C3COC3)c2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6036514
Phase Preclinical
Structure Type MOL
InChI Key OPOIOYKJEPCYMY-IBGZPJMESA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

556.7
MW (Da)
4.41
ALogP
10
HBA
1
HBD
102.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N8O2S
MW 556.70
Aromatic Rings 5
Heavy Atoms 40
NP-Likeness -1.78

Activity Summary

EC50 1 meas. best 7.91
IC50 1 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.89 9.89 0.1 1
Unchecked
CHEMBL612545
 EC50 7.91 7.91 12.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.13 nM 9.89 CaMKII delta Biochemical Assay: The biochemical activity of recombinant CaMKIIδ ... -
Unchecked EC50 = 12.3 nM 7.91 CaMKII Cell-Based Activity: CaMKII activity in neonatal rat ventricular myocytes... -

Data from ChEMBL 36 via Core Engine