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Compound Detail

CHEMBL33098

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CCCCCCCNC(=O)Oc1ccc2c(c1)[C@@H]1CCN(CCC)C1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL33098
Phase Preclinical
Structure Type MOL
InChI Key CCLYHFAXRYLZDZ-ZQRQZVKFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

358.5
MW (Da)
4.87
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H34N2O2
MW 358.53
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 0.01

Activity Summary

IC50 1 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.2 6.2 629.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 629.0 nM 6.2 In vitro inhibitory activity against human AchE (Acetylcholinesterase) 1573636

Literature References

PubMed DOI Target Context # Activities
1573636 10.1021/jm00086a011 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine