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Compound Detail

CHEMBL500318

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CC(CCOC(=O)N(C)Cc1ccccc1)N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL500318
Phase Preclinical
Structure Type MOL
InChI Key UJPISKKZQVLXEM-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

264.4
MW (Da)
2.60
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.79
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 C15H24N2O2
MW 264.37
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.91

Activity Summary

Ki 8 meas. best 6.9
EC50 2 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 6.9 6.895 125.9 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907591
 Ki 6.4 6.39 398.1 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 5.85 5.825 1400.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 5.2 5.185 6309.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 125.89 nM 6.9 Displacement of [3H]epibatidine from alpha4beta2 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 130.0 nM 6.89 Displacement of [3H]epibatidine from alpha4beta2 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 398.11 nM 6.4 Displacement of [3H]epibatidine from alpha4beta4 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 420.0 nM 6.38 Displacement of [3H]epibatidine from alpha4beta4 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 1400.0 nM 5.85 Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 1584.89 nM 5.8 Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 6309.57 nM 5.2 Agonist activity at alpha3beta4 nAChR expressed in HEK293 cells by FLIPR membran... 19027295
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 6700.0 nM 5.17 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