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

CHEMBL4455690

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
Cc1ccc2oc(-c3ccc(OCCCCCCN4CCCCCC4)cc3)cc(=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4455690
Phase Preclinical
Structure Type MOL
InChI Key UKIGXRPAJQOYHR-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

433.6
MW (Da)
6.58
ALogP
4
HBA
0
HBD
42.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H35NO3
MW 433.59
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -0.41

Activity Summary

Ki 5 meas. best 6.8
IC50 3 meas. best 6.36

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Histamine H3 receptor
CHEMBL264
 Ki 6.8 6.8 159.8 1
Acetylcholinesterase
CHEMBL4078
 Ki 6.75 6.75 176.0 2
Cholinesterase
CHEMBL5763
 Ki 6.55 6.55 281.0 2
Cholinesterase
CHEMBL5763
 IC50 6.36 6.36 440.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 6.34 6.34 460.0 1
Acetylcholinesterase
CHEMBL220
 IC50 6.32 6.32 480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Histamine H3 receptor Ki = 159.8 nM 6.8 Displacement of [3H]-N-alpha-methylhistamine from human histamine H3 receptor st... 31669851
Acetylcholinesterase Ki = 176.0 nM 6.75 Non-competitive inhibition of electric eel AChE using acetylthiocholine iodide a... 31669851
Acetylcholinesterase Ki = 177.83 nM 6.75 Non-competitive inhibition of electric eel AChE using acetylthiocholine iodide a... 31669851
Cholinesterase Ki = 281.0 nM 6.55 Non-competitive inhibition of equine serum BChE using butyrylthiocholine iodide ... 31669851
Cholinesterase Ki = 281.84 nM 6.55 Non-competitive inhibition of equine serum BChE using butyrylthiocholine iodide ... 31669851
Cholinesterase IC50 = 440.0 nM 6.36 Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate pre... 31669851
Acetylcholinesterase IC50 = 460.0 nM 6.34 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 31669851
Acetylcholinesterase IC50 = 480.0 nM 6.32 Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate... 31669851

Literature References

PubMed DOI Target Context # Activities
31669851 10.1016/j.ejmech.2019.111785 Acetylcholinesterase 5
31669851 10.1016/j.ejmech.2019.111785 Cholinesterase 4
31669851 10.1016/j.ejmech.2019.111785 Histamine H3 receptor 1

Data from ChEMBL 36 via Core Engine