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Compound Detail

CHEMBL4876130

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CCCCOc1cc2c(cc1OCCCC)C(=O)C(CC1(F)CCN(Cc3ccccc3F)CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4876130
Phase Preclinical
Structure Type MOL
InChI Key NTFFWGNGHRAYSU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

499.6
MW (Da)
6.93
ALogP
4
HBA
0
HBD
38.8
PSA (Ų)
0.30
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H39F2NO3
MW 499.64
Aromatic Rings 2
Heavy Atoms 36
NP-Likeness -0.36

Activity Summary

IC50 1 meas. best 6.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 6.74 6.74 181.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 181.0 nM 6.74 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