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

CHEMBL528765

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)N1CCC1(C)C)N(C)C.O=C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL528765
Phase Preclinical
Structure Type MOL
InChI Key YGSJAPNNSVIAOK-UHFFFAOYSA-N
Parent Compound CHEMBL1187881
Active Moiety CHEMBL1187881
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

228.3
MW (Da)
1.95
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.74
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 C14H26N2O6
MW 318.37
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness -0.07

Activity Summary

Ki 8 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 7.29 5.1975 51.0 4
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 6.7 6.69 199.5 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 5.5 5.5 3162.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 51.0 nM 7.29 Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP as... 18989912
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 = 3200.0 nM 5.5 Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 3162.28 nM 5.5 Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expres... 18989912
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
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 50118.72 nM 4.3 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

Data from ChEMBL 36 via Core Engine