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Compound Detail

CHEMBL599386

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Cc1cc(NS(=O)(=O)c2ccc(Nc3nc(-c4ccc(O)cc4O)cs3)cc2)no1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL599386
Phase Preclinical
Structure Type MOL
InChI Key NHJVATOVVVMYIX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
4.06
ALogP
9
HBA
4
HBD
137.6
PSA (Ų)
0.35
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N4O5S2
MW 444.49
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.77

Activity Summary

IC50 1 meas. best 4.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.34 4.34 46000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 46000.0 nM 4.34 Inhibition of Escherichia coli DNA gyrase B ATPase activity 20045642

Literature References

PubMed DOI Target Context # Activities
20045642 10.1016/j.bmcl.2009.12.060 Unchecked 1

Data from ChEMBL 36 via Core Engine