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Compound Detail

CHEMBL131579

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CNC(=O)Oc1cccc(CN(CCCOc2ccc3c(=O)c4ccccc4oc3c2)C(C)C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL131579
Phase Preclinical
Structure Type MOL
InChI Key ZYUCOMLJCQLLSP-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
5.34
ALogP
6
HBA
1
HBD
81.0
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N2O5
MW 474.56
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.64

Activity Summary

IC50 2 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 9.15 9.15 0.7 1
Acetylcholinesterase
CHEMBL3199
 IC50 9.15 9.15 0.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 0.7 nM 9.15 Inhibition of rat acetylcholinesterase (AChE) 9767635
Acetylcholinesterase IC50 = 0.7 nM 9.15 Inhibition of AChE 20053484

Literature References

PubMed DOI Target Context # Activities
9767635 10.1021/jm9810046 Acetylcholinesterase 1
20053484 10.1016/j.ejmech.2009.12.038 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine