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Compound Detail

CHEMBL6031274

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N[C@@H]1CCC[C@@H]2CCCN(C(=O)c3ccnc(-c4cnn5ccc(-c6cccs6)nc45)c3)[C@@H]21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6031274
Phase Preclinical
Structure Type MOL
InChI Key VXICQWQBLDIBAZ-HFXUHXBXSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
4.25
ALogP
7
HBA
1
HBD
89.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H26N6OS
MW 458.59
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.37

Activity Summary

EC50 1 meas. best 7.85
IC50 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.0 9.0 1.0 1
Unchecked
CHEMBL612545
 EC50 7.85 7.85 14.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.99 nM 9.0 CaMKII delta Biochemical Assay: The biochemical activity of recombinant CaMKIIδ ... -
Unchecked EC50 = 14.1 nM 7.85 CaMKII Cell-Based Activity: CaMKII activity in neonatal rat ventricular myocytes... -

Data from ChEMBL 36 via Core Engine