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Compound Detail

CHEMBL5590165

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COc1cccc(C(=O)OCc2ccccc2)c1OC(=O)N(C)OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5590165
Phase Preclinical
Structure Type MOL
InChI Key VFAPBXZQZMJVMN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

345.4
MW (Da)
3.04
ALogP
6
HBA
0
HBD
74.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H19NO6
MW 345.35
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.53

Activity Summary

IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 6.0 6.0 990.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 990.0 nM 6.0 Inhibition of equine BuChE 38852337

Literature References

PubMed DOI Target Context # Activities
38852337 10.1016/j.ejmech.2024.116569 Cholinesterase 2
38852337 10.1016/j.ejmech.2024.116569 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine