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Compound Detail

CHEMBL6050872

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CCN(CC)[C@@H](C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(NC(=O)c3ncco3)C2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6050872
Phase Preclinical
Structure Type MOL
InChI Key QMGLPCAUHPQPGC-IBGZPJMESA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

599.7
MW (Da)
3.59
ALogP
11
HBA
2
HBD
133.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H33N9O3S
MW 599.72
Aromatic Rings 5
Heavy Atoms 43
NP-Likeness -1.86

Activity Summary

EC50 1 meas. best 8.11
IC50 1 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.72 9.72 0.2 1
Unchecked
CHEMBL612545
 EC50 8.11 8.11 7.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.19 nM 9.72 CaMKII delta Biochemical Assay: The biochemical activity of recombinant CaMKIIδ ... -
Unchecked EC50 = 7.8 nM 8.11 CaMKII Cell-Based Activity: CaMKII activity in neonatal rat ventricular myocytes... -

Data from ChEMBL 36 via Core Engine