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Compound Detail

CHEMBL466398

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

Basic Information

ChEMBL ID CHEMBL466398
Phase Preclinical
Structure Type MOL
InChI Key MTCLZVJLAWIFBF-UHFFFAOYSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

275.4
MW (Da)
2.47
ALogP
4
HBA
0
HBD
56.6
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 C15H21N3O2
MW 275.35
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness -1.34

Activity Summary

Ki 8 meas. best 5.02
EC50 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907591
 Ki 5.02 5.01 9500.0 2
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907589
 Ki 4.64 4.62 23000.0 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907594
 Ki 4.6 4.6 25000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 9500.0 nM 5.02 Displacement of [3H]epibatidine from alpha4beta4 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 10000.0 nM 5.0 Displacement of [3H]epibatidine from alpha4beta4 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 23000.0 nM 4.64 Displacement of [3H]epibatidine from alpha4beta2 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 25000.0 nM 4.6 Displacement of [3H]epibatidine from alpha3beta4 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 25118.86 nM 4.6 Displacement of [3H]epibatidine from alpha4beta2 nAChR expressed in HEK293 cells 19027295
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 25118.86 nM 4.6 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 6
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