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Compound Detail

CHEMBL5830783

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CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2C(=O)N(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5830783
Phase Preclinical
Structure Type MOL
InChI Key LLLRBUWGQPGOLE-CYFREDJKSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

560.7
MW (Da)
3.65
ALogP
9
HBA
1
HBD
99.0
PSA (Ų)
0.32
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H36N8O2S
MW 560.73
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.87

Activity Summary

EC50 1 meas. best 7.97
IC50 1 meas. best 9.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.77 9.77 0.2 1
Unchecked
CHEMBL612545
 EC50 7.97 7.97 10.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.17 nM 9.77 CaMKII delta Biochemical Assay: The biochemical activity of recombinant CaMKIIδ ... -
Unchecked EC50 = 10.7 nM 7.97 CaMKII Cell-Based Activity: CaMKII activity in neonatal rat ventricular myocytes... -

Data from ChEMBL 36 via Core Engine