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

CHEMBL486572

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)N(C)C)N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL486572
Phase Preclinical
Structure Type MOL
InChI Key VVGQXMCHKFOTKZ-UHFFFAOYSA-N
3
Targets
14
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

188.3
MW (Da)
1.02
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.66
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 C9H20N2O2
MW 188.27
Aromatic Rings 0
Heavy Atoms 13
NP-Likeness -0.46

Activity Summary

Ki 14 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 8.11 6.6783 7.7 6
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 7.7 7.035 19.9 4
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.7 7.7 19.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 7.7 nM 8.11 Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP as... 18989912
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 20.0 nM 7.7 Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed... 18989912
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 19.95 nM 7.7 Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed... 18989912
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 20.0 nM 7.7 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 19.95 nM 7.7 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 19.95 nM 7.7 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 19.95 nM 7.7 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 150.0 nM 6.82 Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 150.0 nM 6.82 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 158.49 nM 6.8 Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 398.11 nM 6.4 Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 420.0 nM 6.38 Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 420.0 nM 6.38 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 7943.28 nM 5.1 Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP as... 18989912

Literature References

PubMed DOI Target Context # Activities
18989912 10.1021/jm701625v Neuronal acetylcholine receptor; alpha3/beta4 5
18989912 10.1021/jm701625v Neuronal acetylcholine receptor; alpha4/beta2 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; alpha4/beta2 2
26298493 10.1016/j.ejmech.2015.07.029 Neuronal acetylcholine receptor; alpha4/beta4 2
26298493 10.1016/j.ejmech.2015.07.029 Neuronal acetylcholine receptor; alpha3/beta4 2

Data from ChEMBL 36 via Core Engine