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Compound Detail

CHEMBL553803

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CNC(=O)Oc1cccc(CN(C)CC#CCOc2ccc3c(=O)c4ccccc4oc3c2)c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL553803
Phase Preclinical
Structure Type MOL
InChI Key FQPFEPDPZROXDD-UHFFFAOYSA-N
Parent Compound CHEMBL1084276
Active Moiety CHEMBL1084276
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
4.18
ALogP
6
HBA
1
HBD
81.0
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25ClN2O5
MW 492.96
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.58

Activity Summary

IC50 2 meas. best 6.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.68 6.68 210.0 1
Cholinesterase
CHEMBL1914
 IC50 6.28 6.28 529.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 210.0 nM 6.68 In vitro inhibition of human erythrocyte Acetylcholinesterase. 11689067
Cholinesterase IC50 = 529.0 nM 6.28 In vitro inhibition of human serum Butyrylcholinesterase. 11689067

Literature References

PubMed DOI Target Context # Activities
11689067 10.1021/jm010914b Acetylcholinesterase 1
11689067 10.1021/jm010914b Cholinesterase 1
11689067 10.1021/jm010914b Cholinesterases; ACHE & BCHE 1

Data from ChEMBL 36 via Core Engine