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Compound Detail

CHEMBL6043861

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

Basic Information

ChEMBL ID CHEMBL6043861
Phase Preclinical
Structure Type MOL
InChI Key LLCHPGKGFXCYSP-KRWDZBQOSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

555.7
MW (Da)
4.41
ALogP
9
HBA
1
HBD
87.9
PSA (Ų)
0.29
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31F2N7O2S
MW 555.66
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -2.02

Activity Summary

EC50 1 meas. best 7.7
IC50 1 meas. best 9.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.74 9.74 0.2 1
Unchecked
CHEMBL612545
 EC50 7.7 7.7 19.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.18 nM 9.74 CaMKII delta Biochemical Assay: The biochemical activity of recombinant CaMKIIδ ... -
Unchecked EC50 = 19.9 nM 7.7 CaMKII Cell-Based Activity: CaMKII activity in neonatal rat ventricular myocytes... -

Data from ChEMBL 36 via Core Engine