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Compound Detail

CHEMBL1372394

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O=C(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1372394
Phase Preclinical
Structure Type MOL
InChI Key AVULBMQWQQWAKG-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

361.6
MW (Da)
4.51
ALogP
4
HBA
2
HBD
92.5
PSA (Ų)
0.62
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 C13H7Cl3N2O4
MW 361.57
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -1.48

Activity Summary

IC50 2 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.35 5.295 4490.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 4490.0 nM 5.35 Inhibition of envelope protein in Zika virus 33689873
Unchecked IC50 = 5740.0 nM 5.24 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