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Compound Detail

CHEMBL18920

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CCNC(=O)NC(=O)C[n+]1ccc(/C=C/c2cccc3ccccc23)cc1.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL18920
Phase Preclinical
Structure Type MOL
InChI Key MGPOVRQOQYJUHM-ASTDGNLGSA-N
Parent Compound CHEMBL1178288
Active Moiety CHEMBL1178288
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
3.14
ALogP
2
HBA
2
HBD
62.1
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22BrN3O2
MW 440.34
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.98

Activity Summary

IC50 2 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Choline O-acetyltransferase
CHEMBL3945
 IC50 5.41 5.41 3900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Choline O-acetyltransferase IC50 = 3900.0 nM 5.41 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