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Compound Detail

CHEMBL5841176

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CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(NC(=O)C3CC3)C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5841176
Phase Preclinical
Structure Type MOL
InChI Key LFQJSYBMOMAYET-IBGZPJMESA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

572.7
MW (Da)
3.69
ALogP
9
HBA
2
HBD
107.8
PSA (Ų)
0.28
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H36N8O2S
MW 572.74
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -2.11

Activity Summary

EC50 1 meas. best 8.43
IC50 1 meas. best 9.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.66 9.66 0.2 1
Unchecked
CHEMBL612545
 EC50 8.43 8.43 3.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.22 nM 9.66 CaMKII delta Biochemical Assay: The biochemical activity of recombinant CaMKIIδ ... -
Unchecked EC50 = 3.75 nM 8.43 CaMKII Cell-Based Activity: CaMKII activity in neonatal rat ventricular myocytes... -

Data from ChEMBL 36 via Core Engine