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Compound Detail

CHEMBL4868407

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Cc1[nH]c(C(=O)Nc2nc3c(OCc4ccccc4)cc(C(N)=O)cc3s2)c(Cl)c1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4868407
Phase Preclinical
Structure Type MOL
InChI Key TWQUSFPXFBUZAU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

475.4
MW (Da)
5.17
ALogP
5
HBA
3
HBD
110.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16Cl2N4O3S
MW 475.36
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.66

Activity Summary

IC50 1 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA gyrase
CHEMBL2094139
 IC50 7.96 7.96 11.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA gyrase IC50 = 11.0 nM 7.96 Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of... 33524686

Literature References

PubMed DOI Target Context # Activities
33524686 10.1016/j.ejmech.2021.113200 DNA gyrase 2
33524686 10.1016/j.ejmech.2021.113200 Unchecked 2

Data from ChEMBL 36 via Core Engine