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Compound Detail

CHEMBL449334

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

Basic Information

ChEMBL ID CHEMBL449334
Phase Preclinical
Structure Type MOL
InChI Key MOXFORDJUZKDKE-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

160.2
MW (Da)
0.42
ALogP
3
HBA
1
HBD
55.6
PSA (Ų)
0.65
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 C7H16N2O2
MW 160.22
Aromatic Rings 0
Heavy Atoms 11
NP-Likeness 0.04

Activity Summary

Ki 6 meas. best 5.72
EC50 2 meas. best 4.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 5.72 5.71 1900.0 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907591
 Ki 5.7 5.69 1995.3 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 5.5 5.5 3162.3 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 4.24 4.22 57000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1900.0 nM 5.72 Displacement of [3H]epibatidine from alpha4beta2 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1995.26 nM 5.7 Displacement of [3H]epibatidine from alpha4beta2 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 1995.26 nM 5.7 Displacement of [3H]epibatidine from alpha4beta4 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 2100.0 nM 5.68 Displacement of [3H]epibatidine from alpha4beta4 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 3200.0 nM 5.5 Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 3162.28 nM 5.5 Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 57000.0 nM 4.24 Agonist activity at alpha3beta4 nAChR expressed in HEK293 cells by FLIPR membran... 19027295
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 63095.73 nM 4.2 Agonist activity at alpha3beta4 nAChR expressed in HEK293 cells by FLIPR membran... 19027295

Literature References

PubMed DOI Target Context # Activities
19027295 10.1016/j.bmcl.2008.11.011 Neuronal acetylcholine receptor; alpha3/beta4 5
19027295 10.1016/j.bmcl.2008.11.011 Neuronal acetylcholine receptor; alpha4/beta2 2
19027295 10.1016/j.bmcl.2008.11.011 Neuronal acetylcholine receptor; alpha4/beta4 2
19027295 10.1016/j.bmcl.2008.11.011 Neuronal acetylcholine receptor subunit alpha-7 2

Data from ChEMBL 36 via Core Engine