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Compound Detail

CHEMBL5891209

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CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5891209
Phase Preclinical
Structure Type MOL
InChI Key ONPRYTOLCFUIRD-INIZCTEOSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

434.6
MW (Da)
3.98
ALogP
7
HBA
1
HBD
75.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26N6OS
MW 434.57
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -2.14

Activity Summary

EC50 1 meas. best 7.75
IC50 1 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.89 8.89 1.3 1
Unchecked
CHEMBL612545
 EC50 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.3 nM 8.89 CaMKII delta Biochemical Assay: The biochemical activity of recombinant CaMKIIδ ... -
Unchecked EC50 = 18.0 nM 7.75 CaMKII Cell-Based Activity: CaMKII activity in neonatal rat ventricular myocytes... -

Data from ChEMBL 36 via Core Engine