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Compound Detail

CHEMBL3115918

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Cc1ccc(/C=C2/SC(=S)N(c3ccc(C(=O)O)c(O)c3)C2=O)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3115918
Phase Preclinical
Structure Type MOL
InChI Key XGFCWODMRSKYBM-NTUHNPAUSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
3.40
ALogP
6
HBA
2
HBD
91.0
PSA (Ų)
0.64
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 C16H11NO5S2
MW 361.40
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.58

Activity Summary

IC50 2 meas. best 5.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GroEL/GroES
CHEMBL4106139
 IC50 5.21 4.765 6100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GroEL/GroES IC50 = 6100.0 nM 5.21 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 24418775
GroEL/GroES IC50 = 48000.0 nM 4.32 Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escheric... 24418775

Literature References

PubMed DOI Target Context # Activities
24418775 10.1016/j.bmcl.2013.12.100 GroEL/GroES 2
24418775 10.1016/j.bmcl.2013.12.100 Unchecked 1

Data from ChEMBL 36 via Core Engine