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Compound Detail

CHEMBL491527

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C#CCN(C)Cc1ccc(C(=O)c2ccc(OC)c(OC)c2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL491527
Phase Preclinical
Structure Type MOL
InChI Key MJBVQPZKQXIAFA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

323.4
MW (Da)
3.00
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21NO3
MW 323.39
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.78

Activity Summary

IC50 1 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 4.57 4.57 27200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 27200.0 nM 4.57 Inhibition of human recombinant AChE by Ellman's method 18396354

Literature References

PubMed DOI Target Context # Activities
18396354 10.1016/j.ejmech.2008.02.035 Acetylcholinesterase 1
18396354 10.1016/j.ejmech.2008.02.035 Cholinesterase 1

Data from ChEMBL 36 via Core Engine