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

CHEMBL486573

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
CC(CCOC(=O)N1CCCC1)N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL486573
Phase Preclinical
Structure Type MOL
InChI Key SZRTUTRKBGEAFX-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

214.3
MW (Da)
1.56
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H22N2O2
MW 214.31
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness -0.90

Activity Summary

Ki 6 meas. best 6.7
EC50 1 meas. best 5.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 6.7 6.69 199.5 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 5.7 5.68 1995.3 2
Neuronal acetylcholine receptor subunit alpha-4/beta-2
CHEMBL3883314
 EC50 5.15 5.15 7100.0 1
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 4.6 4.6 25000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 199.53 nM 6.7 Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed... 18989912
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 210.0 nM 6.68 Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed... 18989912
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 1995.26 nM 5.7 Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 2200.0 nM 5.66 Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor subunit alpha-4/beta-2 EC50 = 7100.0 nM 5.15 Agonist activity at mouse neuronal acetylcholine receptor subunit alpha4beta2 ex... 26298493
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 25000.0 nM 4.6 Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 25118.86 nM 4.6 Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expres... 18989912

Literature References

PubMed DOI Target Context # Activities
18989912 10.1021/jm701625v Neuronal acetylcholine receptor; alpha4/beta2 2
18989912 10.1021/jm701625v Neuronal acetylcholine receptor; alpha3/beta4 2
18989912 10.1021/jm701625v Neuronal acetylcholine receptor; alpha4/beta4 2
18989912 10.1021/jm701625v Neuronal acetylcholine receptor subunit alpha-7 2
26298493 10.1016/j.ejmech.2015.07.029 Neuronal acetylcholine receptor subunit alpha-4/beta-2 1

Data from ChEMBL 36 via Core Engine