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Compound Detail

CHEMBL108749

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Cc1nc2cccc(Cl)c2c(N)c1COCc1cccc(C(=O)C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL108749
Phase Preclinical
Structure Type MOL
InChI Key YSONJPZYKXRMSA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

408.8
MW (Da)
5.24
ALogP
4
HBA
1
HBD
65.2
PSA (Ų)
0.59
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16ClF3N2O2
MW 408.81
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.97

Activity Summary

IC50 1 meas. best 8.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4780
 IC50 8.29 8.29 5.1 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 5.1 nM 8.29 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