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Compound Detail

CHEMBL4060011

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COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccccc3)cc1C(C)=O)C2.[Br-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4060011
Phase Preclinical
Structure Type MOL
InChI Key FPYNFUXPZOQTBN-UHFFFAOYSA-M
Parent Compound CHEMBL4117888
Active Moiety CHEMBL4117888
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
3.84
ALogP
4
HBA
0
HBD
56.5
PSA (Ų)
0.43
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 C26H26BrNO4
MW 496.40
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.40

Activity Summary

IC50 1 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 7.75 7.75 18.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 18.0 nM 7.75 Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as subst... 28613859

Literature References

PubMed DOI Target Context # Activities
28613859 10.1021/acs.jmedchem.7b00702 Acetylcholinesterase 2
28613859 10.1021/acs.jmedchem.7b00702 Cholinesterase 1

Data from ChEMBL 36 via Core Engine