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Compound Detail

CHEMBL244619

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CN(Cc1ccccc1)Cc1ccc(-c2cc3cc([N+](=O)[O-])ccc3oc2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL244619
Phase Preclinical
Structure Type MOL
InChI Key YOADEHMCUGVQME-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
5.00
ALogP
5
HBA
0
HBD
76.6
PSA (Ų)
0.26
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 C24H20N2O4
MW 400.43
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.97

Activity Summary

IC50 1 meas. best 6.83

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 6.83 6.83 148.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 148.0 nM 6.83 Inhibition of human recombinant AChE 17655212

Literature References

PubMed DOI Target Context # Activities
17655212 10.1021/jm070100g Acetylcholinesterase 2
17655212 10.1021/jm070100g Cholinesterase 1

Data from ChEMBL 36 via Core Engine