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

CHEMBL4470448

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
Cc1c(C)c2ccc(OCC3CCN(Cc4cccc(OCCCO)c4)CC3)cc2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4470448
Phase Preclinical
Structure Type MOL
InChI Key QLFPNOYDCBXGNI-UHFFFAOYSA-N
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

451.6
MW (Da)
4.46
ALogP
6
HBA
1
HBD
72.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33NO5
MW 451.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.62

Activity Summary

IC50 6 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 6.75 6.75 180.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 6.26 6.26 550.0 1
Cholinesterase
CHEMBL1914
 IC50 6.13 6.13 740.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 6.11 6.11 780.0 1
Acetylcholinesterase
CHEMBL220
 IC50 6.08 6.08 840.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 5.75 5.75 1800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 180.0 nM 6.75 Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate by... 30366255
Amine oxidase [flavin-containing] A IC50 = 550.0 nM 6.26 Inhibition of recombinant human MAO-A expressed in baculovirus infected insect c... 30366255
Cholinesterase IC50 = 740.0 nM 6.13 Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate by ... 30366255
Amine oxidase [flavin-containing] B IC50 = 780.0 nM 6.11 Inhibition of recombinant human MAO-B expressed in baculovirus infected insect c... 30366255
Acetylcholinesterase IC50 = 840.0 nM 6.08 Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate... 30366255
Acetylcholinesterase IC50 = 1800.0 nM 5.75 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by E... 30366255

Literature References

PubMed DOI Target Context # Activities
30366255 10.1016/j.ejmech.2018.10.016 Acetylcholinesterase 2
30366255 10.1016/j.ejmech.2018.10.016 Cholinesterase 2
30366255 10.1016/j.ejmech.2018.10.016 Unchecked 2
30366255 10.1016/j.ejmech.2018.10.016 Amine oxidase [flavin-containing] A 1
30366255 10.1016/j.ejmech.2018.10.016 Amine oxidase [flavin-containing] B 1

Data from ChEMBL 36 via Core Engine