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Compound Detail

CHEMBL6027992

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

Basic Information

ChEMBL ID CHEMBL6027992
Phase Preclinical
Structure Type MOL
InChI Key HYIQISCFYZIORO-KRWDZBQOSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

525.6
MW (Da)
4.44
ALogP
8
HBA
1
HBD
78.7
PSA (Ų)
0.35
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29F2N7OS
MW 525.63
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.98

Activity Summary

EC50 1 meas. best 7.76
IC50 1 meas. best 9.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.68 9.68 0.2 1
Unchecked
CHEMBL612545
 EC50 7.76 7.76 17.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.21 nM 9.68 CaMKII delta Biochemical Assay: The biochemical activity of recombinant CaMKIIδ ... -
Unchecked EC50 = 17.3 nM 7.76 CaMKII Cell-Based Activity: CaMKII activity in neonatal rat ventricular myocytes... -

Data from ChEMBL 36 via Core Engine