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

CHEMBL5403451

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
Cc1ccccc1NC(=O)CN(Cc1ccc2ccccc2c1)CC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5403451
Phase Preclinical
Structure Type MOL
InChI Key ULIOAMNTKXKLNZ-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

360.5
MW (Da)
5.24
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.62
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N2O
MW 360.50
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.64

Activity Summary

IC50 2 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 7.8 7.8 16.0 1
Cholinesterase
CHEMBL5763
 IC50 6.66 6.66 220.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 16.0 nM 7.8 Inhibition of human BChE using butyrylthiocholine iodide as substrate measured f... 36084535
Cholinesterase IC50 = 220.0 nM 6.66 Inhibition of horse serum BuChE using butyrylthiocholine iodide as substrate mea... 36084535

Literature References

PubMed DOI Target Context # Activities
36084535 10.1016/j.ejmech.2022.114729 ADMET 8
36084535 10.1016/j.ejmech.2022.114729 Cholinesterase 4
36084535 10.1016/j.ejmech.2022.114729 Mus musculus 2
36084535 10.1016/j.ejmech.2022.114729 Acetylcholinesterase 1
36084535 10.1016/j.ejmech.2022.114729 SH-SY5Y 1

Data from ChEMBL 36 via Core Engine