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Compound Detail

CHEMBL131253

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CCCCCCCNC(=O)Oc1cccc(CN(C)CCCCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL131253
Phase Preclinical
Structure Type MOL
InChI Key CWUHTFLRVKGIBR-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

558.7
MW (Da)
7.69
ALogP
6
HBA
1
HBD
81.0
PSA (Ų)
0.11
QED
2
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H42N2O5
MW 558.72
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -0.62

Activity Summary

IC50 1 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 7.0 7.0 100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 100.0 nM 7.0 Inhibition of rat acetylcholinesterase (AChE) 9767635

Literature References

PubMed DOI Target Context # Activities
9767635 10.1021/jm9810046 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine