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Compound Detail

CHEMBL5881265

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

Basic Information

ChEMBL ID CHEMBL5881265
Phase Preclinical
Structure Type MOL
InChI Key CYRASGZIXLSWCH-KRWDZBQOSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

541.7
MW (Da)
3.38
ALogP
9
HBA
1
HBD
112.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H31N7O3S2
MW 541.70
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -2.04

Activity Summary

EC50 1 meas. best 8.02
IC50 1 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.1 9.1 0.8 1
Unchecked
CHEMBL612545
 EC50 8.02 8.02 9.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.8 nM 9.1 CaMKII delta Biochemical Assay: The biochemical activity of recombinant CaMKIIδ ... -
Unchecked EC50 = 9.6 nM 8.02 CaMKII Cell-Based Activity: CaMKII activity in neonatal rat ventricular myocytes... -

Data from ChEMBL 36 via Core Engine