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Compound Detail

CHEMBL4848806

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COc1cc2c(cc1OCC1CC1)C(=O)C(CC1(F)CCN(Cc3ccc(F)cc3)CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4848806
Phase Preclinical
Structure Type MOL
InChI Key OVSIAHBVDWQFFZ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
5.37
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.54
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H31F2NO3
MW 455.55
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.31

Activity Summary

IC50 1 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 8.27 8.27 5.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 5.39 nM 8.27 Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine... 33570950

Literature References

PubMed DOI Target Context # Activities
33570950 10.1021/acs.jmedchem.0c01863 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine