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Compound Detail

CHEMBL123508

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CCC(=O)/C(C)=C/C1CCCC[N+]1(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL123508
Phase Preclinical
Structure Type MOL
InChI Key YTIWJKBYVJJKJE-ZHACJKMWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

210.3
MW (Da)
2.54
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H24NO+
MW 210.34
Aromatic Rings 0
Heavy Atoms 15
NP-Likeness 1.12

Activity Summary

IC50 1 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor
CHEMBL2094110
 IC50 4.16 4.16 68600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor IC50 = 68600.0 nM 4.16 Binding affinity towards nicotinic acetylcholine receptor using [3H]-cytisine as... 14552793

Literature References

PubMed DOI Target Context # Activities
14552793 10.1016/s0960-894x(03)00728-5 Neuronal acetylcholine receptor 2

Data from ChEMBL 36 via Core Engine