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Compound Detail

CHEMBL3116089

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Nc1nnc(SCC(=O)c2ccc(-c3ccccc3)cc2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3116089
Phase Preclinical
Structure Type MOL
InChI Key KLRKJVZGVZOVTI-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names

Molecular Properties

327.4
MW (Da)
3.76
ALogP
6
HBA
1
HBD
68.9
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H13N3OS2
MW 327.43
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.81

Activity Summary

IC50 2 meas. best 4.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
GroEL/GroES
CHEMBL4106139
 IC50 4.1 4.1 79000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
GroEL/GroES IC50 = 79000.0 nM 4.1 Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... 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