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Compound Detail

CHEMBL4166141

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COc1ccc2c(c1)CCC(CC1C=CN(Cc3ccccc3F)C=C1C(C)=O)C2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4166141
Phase Preclinical
Structure Type MOL
InChI Key CNAHKYGTLNXQEV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
5.09
ALogP
4
HBA
0
HBD
46.6
PSA (Ų)
0.65
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26FNO3
MW 419.50
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.13

Activity Summary

IC50 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 5.22 5.22 6010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 6010.0 nM 5.22 Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... 29324339

Literature References

PubMed DOI Target Context # Activities
29324339 10.1016/j.ejmech.2017.12.084 Acetylcholinesterase 1
29324339 10.1016/j.ejmech.2017.12.084 Cholinesterase 1

Data from ChEMBL 36 via Core Engine