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Compound Detail

CHEMBL193872

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CCN1/C(=C/C(C)=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21

Basic Information

ChEMBL ID CHEMBL193872
Phase Preclinical
Structure Type MOL
InChI Key DGBHUSPLAMIWPQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

379.6
MW (Da)
6.09
ALogP
3
HBA
0
HBD
7.1
PSA (Ų)
0.51
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23N2S2+
MW 379.57
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.04

Activity Summary

IC50 1 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
IC50 6.7 6.7 198.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 198.0 nM 6.7 Suppression of nitric oxide production in the LPS/IFN gamma stimulated RAW264.7 ... 15808462

Literature References

PubMed DOI Target Context # Activities
15808462 10.1016/j.bmcl.2005.02.063 RAW264.7 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine