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Compound Detail

CHEMBL5842806

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C[C@@H](CNC(=O)c1ccnc(-c2cnn3ccc(-c4cccs4)nc23)c1)NCC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5842806
Phase Preclinical
Structure Type MOL
InChI Key XQNLXOFKUVVMRS-HNNXBMFYSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

432.6
MW (Da)
3.64
ALogP
7
HBA
2
HBD
84.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N6OS
MW 432.55
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.75

Activity Summary

EC50 1 meas. best 7.82
IC50 1 meas. best 7.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.97 7.97 10.7 1
Unchecked
CHEMBL612545
 EC50 7.82 7.82 15.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10.7 nM 7.97 CaMKII delta Biochemical Assay: The biochemical activity of recombinant CaMKIIδ ... -
Unchecked EC50 = 15.1 nM 7.82 CaMKII Cell-Based Activity: CaMKII activity in neonatal rat ventricular myocytes... -

Data from ChEMBL 36 via Core Engine