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Compound Detail

CHEMBL5791419

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CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC[C@H]2c2nc(C)no2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5791419
Phase Preclinical
Structure Type MOL
InChI Key QDKOSHVNNYQMKB-UUOWRZLLSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

571.7
MW (Da)
4.62
ALogP
11
HBA
1
HBD
117.6
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33N9O2S
MW 571.71
Aromatic Rings 5
Heavy Atoms 41
NP-Likeness -2.12

Activity Summary

EC50 1 meas. best 8.02
IC50 1 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.15 9.15 0.7 1
Unchecked
CHEMBL612545
 EC50 8.02 8.02 9.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.71 nM 9.15 CaMKII delta Biochemical Assay: The biochemical activity of recombinant CaMKIIδ ... -
Unchecked EC50 = 9.53 nM 8.02 CaMKII Cell-Based Activity: CaMKII activity in neonatal rat ventricular myocytes... -

Data from ChEMBL 36 via Core Engine