Compound Detail
CHEMBL3115928
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O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccc2c(c1)C(=O)N(Cc1ccccc1)C2=O
Basic Information
| ChEMBL ID | CHEMBL3115928 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWFHKGBDMPFXCS-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
417.4
MW (Da)
3.35
ALogP
6
HBA
2
HBD
129.8
PSA (Ų)
0.28
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.62
EC50 2 meas. best 4.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Staphylococcus aureus CHEMBL352 | EC50 | 4.82 | 4.82 | 15000.0 | 1 |
| GroEL/GroES CHEMBL4106139 | IC50 | 4.62 | 4.4833 | 24000.0 | 3 |
| HSP60/HSP10 CHEMBL4106131 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
| Pseudomonas aeruginosa CHEMBL348 | EC50 | 4.07 | 4.07 | 85000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Staphylococcus aureus | EC50 | = | 15000.0 | nM | 4.82 | Antibacterial activity against methicillin resistant Staphylococcus aureus subsp... | 27184767 |
| GroEL/GroES | IC50 | = | 24000.0 | nM | 4.62 | Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... | 27184767 |
| GroEL/GroES | IC50 | = | 28000.0 | nM | 4.55 | Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... | 27184767 |
| HSP60/HSP10 | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cell... | 27184767 |
| GroEL/GroES | IC50 | = | 52000.0 | nM | 4.28 | Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... | 24418775 |
| Pseudomonas aeruginosa | EC50 | = | 85000.0 | nM | 4.07 | Antibacterial activity against multidrug resistant Pseudomonas aeruginosa NCTC 1... | 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