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Compound Detail

CHEMBL333580

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CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(C)O[C@@H]2N3C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL333580
Phase Preclinical
Structure Type MOL
InChI Key OTFIALPRCHOULO-GMAHTHKFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
4.72
ALogP
5
HBA
1
HBD
54.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H29N3O3
MW 395.50
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness 0.33

Activity Summary

IC50 1 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 7.6 7.6 25.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 25.0 nM 7.6 Ex vivo inhibition of human plasma Butyrylcholinesterase. 12166941

Literature References

PubMed DOI Target Context # Activities
12166941 10.1021/jm010491d Acetylcholinesterase 1
12166941 10.1021/jm010491d Cholinesterase 1
12166941 10.1021/jm010491d Cholinesterases; ACHE & BCHE 1

Data from ChEMBL 36 via Core Engine