Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL50322

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
OC1CCCc2nc3ccccc3c(NCCCC(c3ccc(F)cc3)c3ccc(F)cc3)c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL50322
Phase Preclinical
Structure Type MOL
InChI Key WFEGXUFMYIXSFD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
6.91
ALogP
3
HBA
2
HBD
45.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28F2N2O
MW 458.55
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.22

Activity Summary

IC50 1 meas. best 4.06

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL3199
 IC50 4.06 4.06 87800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 87800.0 nM 4.06 In vitro inhibition against acetylcholinesterase in rat striata. 2754707

Literature References

PubMed DOI Target Context # Activities
2754707 10.1021/jm00128a024 Rattus norvegicus 1
2754707 10.1021/jm00128a024 Acetylcholinesterase 1
2754707 10.1021/jm00128a024 Mus musculus 1

Data from ChEMBL 36 via Core Engine