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Compound Detail

CHEMBL3622591

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CN(C)C(=O)OC[C@H]1C[C@H]1N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3622591
Phase Preclinical
Structure Type MOL
InChI Key BJQZFRDIRCAVNS-PHDIDXHHSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

158.2
MW (Da)
0.03
ALogP
3
HBA
1
HBD
55.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H14N2O2
MW 158.20
Aromatic Rings 0
Heavy Atoms 11
NP-Likeness 0.14

Activity Summary

Ki 6 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor; alpha4/beta2
CHEMBL1907596
 Ki 4.89 4.89 12882.5 2
Neuronal acetylcholine receptor; alpha4/beta4
CHEMBL1907595
 Ki 4.0 4.0 100000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 13000.0 nM 4.89 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha4/beta2 Ki = 12882.5 nM 4.89 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 100000.0 nM 4.0 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493
Neuronal acetylcholine receptor; alpha4/beta4 Ki = 100000.0 nM 4.0 Displacement of [3H]epibatidine from rat neuronal acetylcholine receptor subunit... 26298493

Literature References

PubMed DOI Target Context # Activities
26298493 10.1016/j.ejmech.2015.07.029 Neuronal acetylcholine receptor; alpha4/beta2 2
26298493 10.1016/j.ejmech.2015.07.029 Neuronal acetylcholine receptor; alpha4/beta4 2
26298493 10.1016/j.ejmech.2015.07.029 Neuronal acetylcholine receptor; alpha3/beta4 2

Data from ChEMBL 36 via Core Engine