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Compound Detail

CHEMBL74522

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O=C(CCC1CCN(Cc2cccc(Cl)c2)CC1)c1ccc2c(c1)CCCN2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL74522
Phase Preclinical
Structure Type MOL
InChI Key BEZSMSJCACDLQA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

397.0
MW (Da)
5.57
ALogP
3
HBA
1
HBD
32.3
PSA (Ų)
0.65
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29ClN2O
MW 396.96
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -1.16

Activity Summary

IC50 1 meas. best 7.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 7.27 7.27 54.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 54.0 nM 7.27 Inhibition of acetylcholinesterase (AChE) 8057278

Literature References

PubMed DOI Target Context # Activities
8057278 10.1021/jm00041a007 Rattus norvegicus 8
8057278 10.1021/jm00041a007 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine