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

CHEMBL4078528

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
CCN(CC)c1ccc(/C=C/c2cc(N3CCOCC3)c3ccccc3[n+]2C)c(O)c1.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4078528
Phase Preclinical
Structure Type MOL
InChI Key QVPMFHDLTSGHFX-UHFFFAOYSA-N
Parent Compound CHEMBL4116524
Active Moiety CHEMBL4116524
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

418.6
MW (Da)
4.22
ALogP
4
HBA
1
HBD
39.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32IN3O2
MW 545.47
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.61

Activity Summary

IC50 1 meas. best 5.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 5.64 5.64 2300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 2300.0 nM 5.64 Inhibition of human serum BuChE using butylthiocholine chloride as substrate pre... 28242549

Literature References

PubMed DOI Target Context # Activities
28242549 10.1016/j.ejmech.2017.02.042 No relevant target 3
28242549 10.1016/j.ejmech.2017.02.042 Acetylcholinesterase 2
28242549 10.1016/j.ejmech.2017.02.042 Cholinesterase 2
28242549 10.1016/j.ejmech.2017.02.042 Amyloid-beta precursor protein 1

Data from ChEMBL 36 via Core Engine