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Compound Detail

CHEMBL479622

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

Basic Information

ChEMBL ID CHEMBL479622
Phase Preclinical
Structure Type MOL
InChI Key XYOJAHNPJDEZIR-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

218.3
MW (Da)
0.39
ALogP
4
HBA
1
HBD
53.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H22N2O3
MW 218.30
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness -0.63

Activity Summary

Ki 6 meas. best 5.8
EC50 2 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 5.8 5.8 1584.9 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907591
 Ki 5.41 5.405 3900.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 4.85 4.825 14000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1600.0 nM 5.8 Displacement of [3H]epibatidine from alpha4beta2 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 1584.89 nM 5.8 Displacement of [3H]epibatidine from alpha4beta2 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 3900.0 nM 5.41 Displacement of [3H]epibatidine from alpha4beta4 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 3981.07 nM 5.4 Displacement of [3H]epibatidine from alpha4beta4 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 14000.0 nM 4.85 Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 15848.93 nM 4.8 Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in HEK293 cells 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