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Compound Detail

CHEMBL112316

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CC[C@@H](COc1cnc(Cl)c(/C=C/c2ccncc2)c1)N(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL112316
Phase Preclinical
Structure Type MOL
InChI Key GBPSHMAZWFPCHG-JFDDCEBESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

331.9
MW (Da)
4.02
ALogP
4
HBA
0
HBD
38.2
PSA (Ų)
0.72
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H22ClN3O
MW 331.85
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.76

Activity Summary

Ki 1 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Neuronal acetylcholine receptor
CHEMBL2094110
 Ki 8.44 8.44 3.6 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Neuronal acetylcholine receptor Ki = 3.6 nM 8.44 Ability to displace radioligand [3H](-)-cytisine from Nicotinic acetylcholine re... 12392742

Literature References

PubMed DOI Target Context # Activities
12392742 10.1016/s0960-894x(02)00740-0 Neuronal acetylcholine receptor 1

Data from ChEMBL 36 via Core Engine