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Compound Detail

CHEMBL152722

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COc1cc(N)c(Cl)cc1C(=O)NCCNCc1ccc(CN(C)C)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL152722
Phase Preclinical
Structure Type MOL
InChI Key AZHRUDQFJNVULC-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

380.9
MW (Da)
2.11
ALogP
6
HBA
3
HBD
92.8
PSA (Ų)
0.46
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 C18H25ClN4O3
MW 380.88
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.29

Activity Summary

IC50 1 meas. best 5.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 3100.0 nM 5.51 Inhibition of guinea pig acetylcholinesterase 8496937

Literature References

PubMed DOI Target Context # Activities
8496937 10.1021/jm00057a007 Acetylcholinesterase 1
8496937 10.1021/jm00057a007 Cavia porcellus 1

Data from ChEMBL 36 via Core Engine