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Compound Detail

CHEMBL6027005

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CCN(CC)[C@@H](C)CNC(=O)c1cc(Nc2cn[nH]c2)nc(-c2cnn3ccc(-c4cccs4)nc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6027005
Phase Preclinical
Structure Type MOL
InChI Key WNPBZQSMTBNECT-KRWDZBQOSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

515.6
MW (Da)
4.45
ALogP
9
HBA
3
HBD
116.1
PSA (Ų)
0.25
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N9OS
MW 515.65
Aromatic Rings 5
Heavy Atoms 37
NP-Likeness -2.22

Activity Summary

EC50 1 meas. best 8.01
IC50 1 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 10.22 10.22 0.1 1
Unchecked
CHEMBL612545
 EC50 8.01 8.01 9.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.06 nM 10.22 CaMKII delta Biochemical Assay: The biochemical activity of recombinant CaMKIIδ ... -
Unchecked EC50 = 9.87 nM 8.01 CaMKII Cell-Based Activity: CaMKII activity in neonatal rat ventricular myocytes... -

Data from ChEMBL 36 via Core Engine