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Compound Detail

CHEMBL212504

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Cc1nc(S(=O)(=O)c2ccccc2)c(C#N)c(C)c1[N+](=O)[O-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL212504
Phase Preclinical
Structure Type MOL
InChI Key JLRPBEAXLCQKGS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

317.3
MW (Da)
2.31
ALogP
6
HBA
0
HBD
114.0
PSA (Ų)
0.63
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 C14H11N3O4S
MW 317.33
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.60

Activity Summary

IC50 1 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Replicase polyprotein 1a
CHEMBL3927
 IC50 4.89 4.89 13000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Replicase polyprotein 1a IC50 = 13000.0 nM 4.89 Inhibition of SARS coronavirus main protease 16913704

Literature References

PubMed DOI Target Context # Activities
16913704 10.1021/jm060207o Replicase polyprotein 1a 1

Data from ChEMBL 36 via Core Engine