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Compound Detail

CHEMBL322994

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O=C(c1ccc(CNc2c3c(nc4cccc(Cl)c24)CCCCC3)s1)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL322994
Phase Preclinical
Structure Type MOL
InChI Key QNPYGSSPRXBFQL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

438.9
MW (Da)
6.58
ALogP
4
HBA
1
HBD
42.0
PSA (Ų)
0.37
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18ClF3N2OS
MW 438.90
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.38

Activity Summary

IC50 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4780
 IC50 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 12.0 nM 7.92 Inhibition of activity against Torpedo Ray acetylcholinesterase. 11563919

Literature References

PubMed DOI Target Context # Activities
11563919 10.1021/jm010826r Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine