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Compound Detail

CHEMBL2299047

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COc1cc(OC)c2c(c1)OC(c1ccc(OC)c(OC(=O)Nc3ccccc3)c1)CC2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2299047
Phase Preclinical
Structure Type MOL
InChI Key HUGYLCULTMLGSN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

449.5
MW (Da)
5.03
ALogP
7
HBA
1
HBD
92.3
PSA (Ų)
0.56
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H23NO7
MW 449.46
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.38

Activity Summary

IC50 1 meas. best 7.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 7.79 7.79 16.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 16.3 nM 7.79 Inhibition of AchE in Rattus norvegicus (rat) cortex homogenates by Ellman's met... -

Literature References

PubMed DOI Target Context # Activities
- 10.1007/s00044-012-0162-3 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine