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Compound Detail

CHEMBL186131

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CCCc1cc(-n2cccn2)ccc1C(=O)ONC(=N)c1ccc(C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL186131
Phase Preclinical
Structure Type MOL
InChI Key CUTZRLFARODOPU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
4.53
ALogP
5
HBA
2
HBD
80.0
PSA (Ų)
0.36
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 C21H19F3N4O2
MW 416.40
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.50

Activity Summary

IC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 13000.0 nM 4.89 Inhibitory activity towards acetylcholine esterase (AChE) 15369385

Literature References

PubMed DOI Target Context # Activities
15369385 10.1021/jm030605g Unchecked 1

Data from ChEMBL 36 via Core Engine