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Compound Detail

CHEMBL204732

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CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@@]2(C)CO[C@H](C2)O3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204732
Phase Preclinical
Structure Type MOL
InChI Key KOFCNZPCQOBXHD-PZJWPPBQSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

353.4
MW (Da)
4.82
ALogP
4
HBA
1
HBD
56.8
PSA (Ų)
0.86
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 C21H23NO4
MW 353.42
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.01

Activity Summary

IC50 1 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 7.82 7.82 15.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 15.0 nM 7.82 Anticholinesterase activity against human plasma BChE 16570913

Literature References

PubMed DOI Target Context # Activities
16570913 10.1021/jm050578p Cholinesterase 1
16570913 10.1021/jm050578p Cholinesterases; ACHE & BCHE 1

Data from ChEMBL 36 via Core Engine