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

CHEMBL4085482

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
CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCCN2CCCCC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085482
Phase Preclinical
Structure Type MOL
InChI Key GBAQAKAXZOOHGW-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

490.7
MW (Da)
5.77
ALogP
5
HBA
0
HBD
50.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H42N4O2
MW 490.69
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.74

Activity Summary

IC50 7 meas. best 5.6
Ki 1 meas. best 5.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL1914
 IC50 5.6 5.585 2511.9 2
Cannabinoid receptor 2
CHEMBL253
 Ki 5.32 5.32 4800.0 1
Cannabinoid receptor 2
CHEMBL253
 IC50 5.3 5.3 5011.9 1
Acetylcholinesterase
CHEMBL4078
 IC50 4.7 4.695 19952.6 2
Acetylcholinesterase
CHEMBL220
 IC50 4.22 4.21 60100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 2511.89 nM 5.6 Inhibition of human BChE using BTC iodide as substrate preincubated for 4.5 mins... 29400965
Cholinesterase IC50 = 2700.0 nM 5.57 Inhibition of human BChE using BTC iodide as substrate preincubated for 4.5 mins... 29400965
Cannabinoid receptor 2 Ki = 4800.0 nM 5.32 Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membr... 29400965
Cannabinoid receptor 2 IC50 = 5011.87 nM 5.3 Displacement of [3H]-CP55950 from human CB2 receptor expressed in HEK cell membr... 29400965
Acetylcholinesterase IC50 = 19952.62 nM 4.7 Inhibition of electric eel AChE using ATC iodide as substrate preincubated for 4... 29400965
Acetylcholinesterase IC50 = 20500.0 nM 4.69 Inhibition of electric eel AChE using ATC iodide as substrate preincubated for 4... 29400965
Acetylcholinesterase IC50 = 60100.0 nM 4.22 Inhibition of human erythrocyte AChE using ATC iodide as substrate preincubated ... 29400965
Acetylcholinesterase IC50 = 63095.73 nM 4.2 Inhibition of human erythrocyte AChE using ATC iodide as substrate preincubated ... 29400965

Literature References

PubMed DOI Target Context # Activities
29400965 10.1021/acs.jmedchem.7b01760 Acetylcholinesterase 4
29400965 10.1021/acs.jmedchem.7b01760 Cholinesterase 2
29400965 10.1021/acs.jmedchem.7b01760 Cannabinoid receptor 2 2
29400965 10.1021/acs.jmedchem.7b01760 Cannabinoid receptor 1 1
29400965 10.1021/acs.jmedchem.7b01760 U-266 1

Data from ChEMBL 36 via Core Engine