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Compound Detail

CHEMBL5853644

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CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4ccc(F)s4)nc23)nc(N2CC[C@H]2C(=O)NC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5853644
Phase Preclinical
Structure Type MOL
InChI Key XJGWFTPYUQAKSJ-JTSKRJEESA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

564.7
MW (Da)
3.44
ALogP
9
HBA
2
HBD
107.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H33FN8O2S
MW 564.69
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.62

Activity Summary

EC50 1 meas. best 8.0
IC50 1 meas. best 9.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.82 9.82 0.1 1
Unchecked
CHEMBL612545
 EC50 8.0 8.0 10.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.15 nM 9.82 CaMKII delta Biochemical Assay: The biochemical activity of recombinant CaMKIIδ ... -
Unchecked EC50 = 10.0 nM 8.0 CaMKII Cell-Based Activity: CaMKII activity in neonatal rat ventricular myocytes... -

Data from ChEMBL 36 via Core Engine