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Compound Detail

CHEMBL486773

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CC(CCOC(=O)N1CCCCC1)N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL486773
Phase Preclinical
Structure Type MOL
InChI Key BVDJUTIKRAZUNH-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

228.3
MW (Da)
1.95
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H24N2O2
MW 228.34
Aromatic Rings 0
Heavy Atoms 16
NP-Likeness -0.87

Activity Summary

Ki 6 meas. best 7.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.04 7.02 91.0 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 6.5 6.48 316.2 2
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 5.6 5.59 2511.9 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 91.0 nM 7.04 Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed... 18989912
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 100.0 nM 7.0 Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed... 18989912
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 316.23 nM 6.5 Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 350.0 nM 6.46 Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 2511.89 nM 5.6 Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 2600.0 nM 5.58 Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expres... 18989912

Literature References

PubMed DOI Target Context # Activities
18989912 10.1021/jm701625v Neuronal acetylcholine receptor; alpha4/beta2 2
18989912 10.1021/jm701625v Neuronal acetylcholine receptor; alpha3/beta4 2
18989912 10.1021/jm701625v Neuronal acetylcholine receptor; alpha4/beta4 2
18989912 10.1021/jm701625v Neuronal acetylcholine receptor subunit alpha-7 2

Data from ChEMBL 36 via Core Engine