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Compound Detail

CHEMBL130847

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

Basic Information

ChEMBL ID CHEMBL130847
Phase Preclinical
Structure Type MOL
InChI Key XXYOHHNGEKCFAK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

488.6
MW (Da)
5.74
ALogP
6
HBA
1
HBD
81.0
PSA (Ų)
0.21
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N2O5
MW 488.58
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.79

Activity Summary

IC50 2 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL220
 IC50 7.44 7.44 36.0 1
Acetylcholinesterase
CHEMBL3199
 IC50 7.44 7.44 36.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 36.0 nM 7.44 Inhibition of rat acetylcholinesterase (AChE) 9767635
Acetylcholinesterase IC50 = 36.0 nM 7.44 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