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Compound Detail

CHEMBL5906270

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

Basic Information

ChEMBL ID CHEMBL5906270
Phase Preclinical
Structure Type MOL
InChI Key JMBAXWLHLKJCLO-KRWDZBQOSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

507.6
MW (Da)
4.14
ALogP
8
HBA
1
HBD
78.7
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H30FN7OS
MW 507.64
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -2.11

Activity Summary

EC50 1 meas. best 7.69
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 7.69 7.69 20.5 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 = 20.5 nM 7.69 CaMKII Cell-Based Activity: CaMKII activity in neonatal rat ventricular myocytes... -

Data from ChEMBL 36 via Core Engine