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Compound Detail

CHEMBL6053260

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CCOC1CN(c2cc(C(=O)NC[C@H](C)N(CC)CC)cc(-c3cnn4ccc(-c5cccs5)nc34)n2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6053260
Phase Preclinical
Structure Type MOL
InChI Key QTGWDVDXFPYFOD-IBGZPJMESA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

533.7
MW (Da)
4.21
ALogP
9
HBA
1
HBD
87.9
PSA (Ų)
0.31
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35N7O2S
MW 533.70
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -2.02

Activity Summary

EC50 1 meas. best 8.03
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 8.03 8.03 9.4 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 = 9.45 nM 8.03 CaMKII Cell-Based Activity: CaMKII activity in neonatal rat ventricular myocytes... -

Data from ChEMBL 36 via Core Engine