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Compound Detail

CHEMBL499575

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CC(CCOC(=O)N(C)c1ccc(Cl)cc1)N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL499575
Phase Preclinical
Structure Type MOL
InChI Key MTZLMWVETHTTID-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

284.8
MW (Da)
3.25
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H21ClN2O2
MW 284.79
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.20

Activity Summary

Ki 8 meas. best 5.41
EC50 2 meas. best 4.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907591
 Ki 5.41 5.405 3900.0 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 4.92 4.91 12000.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 4.9 4.875 12589.2 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 EC50 4.55 4.525 28000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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; alpha4/beta2 Ki = 12000.0 nM 4.92 Displacement of [3H]epibatidine from alpha4beta2 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 12589.25 nM 4.9 Displacement of [3H]epibatidine from alpha4beta2 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 12589.25 nM 4.9 Displacement of [3H]epibatidine from alpha3beta4 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 EC50 = 28000.0 nM 4.55 Agonist activity at alpha3beta4 nAChR expressed in HEK293 cells by FLIPR membran... 19027295
Neuronal acetylcholine receptor; alpha3/beta4 EC50 = 31622.78 nM 4.5 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