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Compound Detail

CHEMBL5174951

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CCN(CC)Cc1ccccc1CNC(=O)c1cc(NC(=O)c2ccc(F)cc2)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5174951
Phase Preclinical
Structure Type MOL
InChI Key ZIECMURPZWIJPK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

501.5
MW (Da)
5.87
ALogP
3
HBA
2
HBD
61.4
PSA (Ų)
0.36
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H27F4N3O2
MW 501.52
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.82

Activity Summary

IC50 2 meas. best 8.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 8.87 8.87 1.4 1
Cholinesterase
CHEMBL1914
 IC50 8.06 8.06 8.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 1.35 nM 8.87 Inhibition of horse serum BChE using acetylthiocholine iodide or butyrylthiochol... 35969197
Cholinesterase IC50 = 8.67 nM 8.06 Inhibition of human BChE using acetylthiocholine iodide or butyrylthiocholine io... 35969197

Literature References

PubMed DOI Target Context # Activities
35969197 10.1021/acs.jmedchem.2c00944 Cholinesterase 2
35969197 10.1021/acs.jmedchem.2c00944 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine