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Compound Detail

CHEMBL2270480

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C=CCSC/C(=C1/NCCN1Cc1ccc(Cl)nc1)[N+](=O)[O-]

Basic Information

ChEMBL ID CHEMBL2270480
Phase Preclinical
Structure Type MOL
InChI Key XNNITCDRXFJLRB-WYMLVPIESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

340.8
MW (Da)
2.51
ALogP
6
HBA
1
HBD
71.3
PSA (Ų)
0.27
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 C14H17ClN4O2S
MW 340.84
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -1.36

Activity Summary

IC50 1 meas. best 4.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 4.69 4.69 20380.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 20380.0 nM 4.69 Displacement of [3H]alpha-bungarotoxin from nicotinic acetylcholine receptor in ... -

Literature References

PubMed DOI Target Context # Activities
- 10.1584/jpestics.25.37 Laodelphax striatellus 13
- 10.1584/jpestics.25.37 Unchecked 1
- 10.1584/jpestics.25.37 Mus musculus 1
- 10.1584/jpestics.25.37 Myzus persicae 1

Data from ChEMBL 36 via Core Engine