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Compound Detail

CHEMBL490360

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COc1ccc(C(=O)c2ccc(CN(C)Cc3cccc([N+](=O)[O-])c3)cc2)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL490360
Phase Preclinical
Structure Type MOL
InChI Key QWQUTXMNDAXDHI-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

420.5
MW (Da)
4.48
ALogP
6
HBA
0
HBD
81.9
PSA (Ų)
0.29
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N2O5
MW 420.47
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.12

Activity Summary

IC50 1 meas. best 5.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 5.37 5.37 4270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 4270.0 nM 5.37 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