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Compound Detail

CHEMBL2011391

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O=C(O)CCN1C(=O)/C(=C/c2cc(Cl)ccc2O)SC1=S
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2011391
Phase Preclinical
Structure Type MOL
InChI Key JFYNUGXLIIEGRK-POHAHGRESA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

343.8
MW (Da)
2.72
ALogP
5
HBA
2
HBD
77.8
PSA (Ų)
0.65
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 C13H10ClNO4S2
MW 343.81
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness -1.67

Activity Summary

IC50 1 meas. best 4.19
Kd 1 meas. best 4.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 4.21 4.21 62000.0 1
Unchecked
CHEMBL612545
 IC50 4.19 4.19 64000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 62000.0 nM 4.21 Binding affinity to Escherichia coli N-terminal 24 kDa fragment of DNA gyrase B ... 22444877
Unchecked IC50 = 64000.0 nM 4.19 Inhibition of Escherichia coli DNA gyrase B using relaxed pNO1 as substrate afte... 22444877

Literature References

PubMed DOI Target Context # Activities
22444877 10.1016/j.bmc.2012.02.052 Unchecked 3
22444877 10.1016/j.bmc.2012.02.052 Staphylococcus aureus 1
22444877 10.1016/j.bmc.2012.02.052 Enterococcus faecalis 1
22444877 10.1016/j.bmc.2012.02.052 Haemophilus influenzae 1

Data from ChEMBL 36 via Core Engine