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Compound Detail

CHEMBL2272685

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CN1CCN(Cc2cnc(Cl)s2)/C(=N\C#N)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2272685
Phase Preclinical
Structure Type MOL
InChI Key VBRKFTSGUXSHIC-ZSOIEALJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

283.7
MW (Da)
0.95
ALogP
5
HBA
0
HBD
72.6
PSA (Ų)
0.76
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 C10H10ClN5OS
MW 283.74
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -1.27

Activity Summary

Ki 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nicotinic acetylcholine receptor alpha 5 subunit
CHEMBL2366408
 Ki 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nicotinic acetylcholine receptor alpha 5 subunit Ki = 4.0 nM 8.4 Displacement of [3H]imidacloprid from nicotinic acetylcholine receptor in Musca ... 12720388

Literature References

PubMed DOI Target Context # Activities
12720388 10.1021/jf021185r Aphis gossypii 3
12720388 10.1021/jf021185r Nicotinic acetylcholine receptor alpha 5 subunit 1

Data from ChEMBL 36 via Core Engine