Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3112623

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Nc1ccc(Nc2nc(-c3ccc(O)c(O)c3)cs2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3112623
Phase Preclinical
Structure Type MOL
InChI Key JOZNTJPBSFTJGV-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

299.4
MW (Da)
3.55
ALogP
6
HBA
4
HBD
91.4
PSA (Ų)
0.44
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 C15H13N3O2S
MW 299.36
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.04

Activity Summary

IC50 6 meas. best 5.77
EC50 3 meas. best 4.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GroEL/GroES
CHEMBL4106139
 IC50 5.77 5.17 1700.0 5
HSP60/HSP10
CHEMBL4106131
 IC50 5.0 5.0 10000.0 1
Acinetobacter baumannii
CHEMBL614425
 EC50 4.09 4.09 81000.0 1
Escherichia coli
CHEMBL354
 EC50 4.08 4.08 84000.0 1
HEK293
CHEMBL614818
 EC50 4.01 4.01 98000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GroEL/GroES IC50 = 1700.0 nM 5.77 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
GroEL/GroES IC50 = 2700.0 nM 5.57 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
GroEL/GroES IC50 = 5900.0 nM 5.23 Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... 24418775
HSP60/HSP10 IC50 = 10000.0 nM 5.0 Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cell... 27184767
GroEL/GroES IC50 = 23000.0 nM 4.64 Inhibition of Escherichia coli GroEL/GroES-ATPase activity expressed in Escheric... 24418775
GroEL/GroES IC50 = 23000.0 nM 4.64 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 27184767
Acinetobacter baumannii EC50 = 81000.0 nM 4.09 Antibacterial activity against multidrug resistant Acinetobacter baumannii 2208 ... 27184767
Escherichia coli EC50 = 84000.0 nM 4.08 Antibacterial activity against Escherichia coli SM101 assessed as reduction in b... 27184767
HEK293 EC50 = 98000.0 nM 4.01 Cytotoxicity against HEK293 cells assessed as reduction in cell viability after ... 27184767

Literature References

PubMed DOI Target Context # Activities
27184767 10.1016/j.bmcl.2016.04.089 GroEL/GroES 5
27184767 10.1016/j.bmcl.2016.04.089 Escherichia coli 3
24418775 10.1016/j.bmcl.2013.12.100 GroEL/GroES 2
27184767 10.1016/j.bmcl.2016.04.089 Staphylococcus aureus 2
27184767 10.1016/j.bmcl.2016.04.089 HSP60/HSP10 2
24418775 10.1016/j.bmcl.2013.12.100 Unchecked 1
27184767 10.1016/j.bmcl.2016.04.089 Bacillus subtilis 1
27184767 10.1016/j.bmcl.2016.04.089 Enterococcus faecium 1
27184767 10.1016/j.bmcl.2016.04.089 ADMET 1
27184767 10.1016/j.bmcl.2016.04.089 HEK293 1
27184767 10.1016/j.bmcl.2016.04.089 Klebsiella pneumoniae subsp. pneumoniae 1
27184767 10.1016/j.bmcl.2016.04.089 Acinetobacter baumannii 1
27184767 10.1016/j.bmcl.2016.04.089 Pseudomonas aeruginosa 1
27184767 10.1016/j.bmcl.2016.04.089 Enterobacter cloacae 1

Data from ChEMBL 36 via Core Engine