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Compound Detail

CHEMBL253905

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O=C(Oc1cncc(Cl)c1)c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL253905
Phase Preclinical
Structure Type MOL
InChI Key YEGHZGNCUKGRIS-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

379.2
MW (Da)
4.78
ALogP
6
HBA
0
HBD
95.5
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H8Cl2N2O5
MW 379.16
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.64

Activity Summary

IC50 1 meas. best 6.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.91 6.91 122.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 122.0 nM 6.91 Inhibition of SARS-CoV Mpro 17931870

Literature References

PubMed DOI Target Context # Activities
18407505 10.1016/j.bmc.2008.03.059 Unchecked 3
17931870 10.1016/j.bmc.2007.09.034 Unchecked 1

Data from ChEMBL 36 via Core Engine