Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL278309

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCOC(=O)C(C(=O)OCC)[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL278309
Phase Preclinical
Structure Type MOL
InChI Key PQFMWCVAUMHDDE-UEIGIMKUSA-M
Parent Compound CHEMBL1183070
Active Moiety CHEMBL1183070
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

390.5
MW (Da)
3.97
ALogP
4
HBA
0
HBD
56.5
PSA (Ų)
0.35
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 C24H24BrNO4
MW 470.36
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -0.27

Activity Summary

IC50 2 meas. best 4.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Choline O-acetyltransferase
CHEMBL3945
 IC50 4.68 4.68 21000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Choline O-acetyltransferase IC50 = 21000.0 nM 4.68 Inhibition of choline acetyltransferase (ChAT) activity 3336013

Literature References

PubMed DOI Target Context # Activities
3336013 10.1021/jm00396a017 Choline O-acetyltransferase 1
3336013 10.1021/jm00396a017 Acetylcholinesterase 1
3336013 10.1021/jm00396a017 Unchecked 1

Data from ChEMBL 36 via Core Engine