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

CHEMBL3127975

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
C#CCNC(=O)c1cc2cc(OCCCC3CCN(Cc4ccccc4)CC3)ccc2n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3127975
Phase Preclinical
Structure Type MOL
InChI Key JSXLPXFQNZANLF-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

443.6
MW (Da)
4.61
ALogP
4
HBA
1
HBD
46.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H33N3O2
MW 443.59
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.24

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Acetylcholinesterase
CHEMBL4078
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Acetylcholinesterase IC50 = 130.0 nM 6.89 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 24530494

Literature References

PubMed DOI Target Context # Activities
24530494 10.1016/j.ejmech.2013.12.028 Unchecked 2
24530494 10.1016/j.ejmech.2013.12.028 Amine oxidase [flavin-containing] B 1
24530494 10.1016/j.ejmech.2013.12.028 Amine oxidase [flavin-containing] A 1
24530494 10.1016/j.ejmech.2013.12.028 Cholinesterase 1
24530494 10.1016/j.ejmech.2013.12.028 Acetylcholinesterase 1

Data from ChEMBL 36 via Core Engine