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Compound Detail

CHEMBL189875

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COc1ccc(/N=C/c2cn(-c3ccc(OC)cc3)cc2/C=N/c2ccc(OC)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL189875
Phase Preclinical
Structure Type MOL
InChI Key XIHHTRFAFJNCHR-LPHFKDDMSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
6.00
ALogP
6
HBA
0
HBD
57.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25N3O3
MW 439.52
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.71

Activity Summary

IC50 2 meas. best 4.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 4.85 4.85 14000.0 1
Unchecked
CHEMBL612545
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 14000.0 nM 4.85 Inhibitory activity towards acetylcholine esterase (AChE) 15369385
Acetylcholinesterase IC50 = 14000.0 nM 4.85 Inhibition of AChE 20053484

Literature References

PubMed DOI Target Context # Activities
15369385 10.1021/jm030605g Unchecked 1
20053484 10.1016/j.ejmech.2009.12.038 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine