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Compound Detail

CHEMBL127960

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CCCCCCCNC(=O)Oc1cccc(CN(CC)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL127960
Phase Preclinical
Structure Type MOL
InChI Key FGVWGHNCIJAHRU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

544.7
MW (Da)
7.30
ALogP
6
HBA
1
HBD
81.0
PSA (Ų)
0.12
QED
2
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H40N2O5
MW 544.69
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.72

Activity Summary

IC50 1 meas. best 6.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 6.8 6.8 160.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 160.0 nM 6.8 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