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Compound Detail

CHEMBL466399

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CCCNC(=O)OCCC(C)N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL466399
Phase Preclinical
Structure Type MOL
InChI Key YOGAMLRQMJSVCJ-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

202.3
MW (Da)
1.46
ALogP
3
HBA
1
HBD
41.6
PSA (Ų)
0.71
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 C10H22N2O2
MW 202.30
Aromatic Rings 0
Heavy Atoms 14
NP-Likeness -0.87

Activity Summary

Ki 6 meas. best 7.32
EC50 2 meas. best 4.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 7.32 7.31 48.0 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907591
 Ki 5.8 5.8 1584.9 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 5.31 5.305 4900.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 4.02 4.01 95000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 48.0 nM 7.32 Displacement of [3H]epibatidine from alpha4beta2 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 50.12 nM 7.3 Displacement of [3H]epibatidine from alpha4beta2 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 1600.0 nM 5.8 Displacement of [3H]epibatidine from alpha4beta4 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 1584.89 nM 5.8 Displacement of [3H]epibatidine from alpha4beta4 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 4900.0 nM 5.31 Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 5011.87 nM 5.3 Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 95000.0 nM 4.02 Agonist activity at alpha3beta4 nAChR expressed in HEK293 cells by FLIPR membran... 19027295
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 100000.0 nM 4.0 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