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Compound Detail

CHEMBL5905566

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O=C(c1ccnc(-c2cnn3ccc(-c4ccccc4)nc23)c1)N1CCCC[C@@H]1[C@@H]1CCCN1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5905566
Phase Preclinical
Structure Type MOL
InChI Key YDVLFOTYEFCKOA-UKILVPOCSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

452.6
MW (Da)
4.21
ALogP
6
HBA
1
HBD
75.4
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N6O
MW 452.56
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.04

Activity Summary

EC50 1 meas. best 8.17
IC50 1 meas. best 7.56

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.17 8.17 6.8 1
Unchecked
CHEMBL612545
 IC50 7.56 7.56 27.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 6.81 nM 8.17 CaMKII Cell-Based Activity: CaMKII activity in neonatal rat ventricular myocytes... -
Unchecked IC50 = 27.8 nM 7.56 CaMKII delta Biochemical Assay: The biochemical activity of recombinant CaMKIIδ ... -

Data from ChEMBL 36 via Core Engine