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Compound Detail

CHEMBL455778

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CC(CCOC(=O)N1CCC1C)N(C)C.O=C(O)C(=O)O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455778
Phase Preclinical
Structure Type MOL
InChI Key SWYNOQSVVQETGB-UHFFFAOYSA-N
Parent Compound CHEMBL1186242
Active Moiety CHEMBL1186242
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

214.3
MW (Da)
1.56
ALogP
3
HBA
0
HBD
32.8
PSA (Ų)
0.71
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 C13H24N2O6
MW 304.34
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness -0.47

Activity Summary

Ki 8 meas. best 8.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha3/beta4
CHEMBL1907593
 Ki 8.27 6.1925 5.4 4
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 7.82 7.81 15.0 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 6.64 6.62 230.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 5.4 nM 8.27 Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP as... 18989912
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 15.0 nM 7.82 Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed... 18989912
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 15.85 nM 7.8 Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed... 18989912
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 230.0 nM 6.64 Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 251.19 nM 6.6 Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expres... 18989912
Neuronal acetylcholine receptor; alpha3/beta4 Ki = 2500.0 nM 5.6 Displacement of [3H]epibatidine from rat recombinant alpha-3-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 = 5011.87 nM 5.3 Agonist activity at rat alpha-3-beta-4 nAChR expressed in HEK293 cells by FMP as... 18989912

Literature References

PubMed DOI Target Context # Activities
18989912 10.1021/jm701625v Neuronal acetylcholine receptor; alpha3/beta4 5
18989912 10.1021/jm701625v Neuronal acetylcholine receptor; alpha4/beta2 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