Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4845999

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CS(=O)(=O)Nc1ccc(Br)cc1C(=O)Nc1ccc([N+](=O)[O-])cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4845999
Phase Preclinical
Structure Type MOL
InChI Key MIXGJRBJRJXGPL-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

448.7
MW (Da)
3.63
ALogP
5
HBA
2
HBD
118.4
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H11BrClN3O5S
MW 448.68
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -2.19

Activity Summary

IC50 1 meas. best 5.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.27 5.27 5400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 5400.0 nM 5.27 Inhibition of NS-1in Zika virus 33689873

Literature References

PubMed DOI Target Context # Activities
33689873 10.1016/j.bmcl.2021.127906 Unchecked 2
33689873 10.1016/j.bmcl.2021.127906 ADMET 2
33689873 10.1016/j.bmcl.2021.127906 No relevant target 1

Data from ChEMBL 36 via Core Engine