Compound Detail
CHEMBL3115913
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
Basic Information
| ChEMBL ID | CHEMBL3115913 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GQCJWYDFODGKMZ-UHFFFAOYSA-N |
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
352.4
MW (Da)
3.83
ALogP
5
HBA
3
HBD
112.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 6.6
EC50 1 meas. best 4.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GroEL/GroES CHEMBL4106139 | IC50 | 6.6 | 5.788 | 250.0 | 5 |
| HSP60/HSP10 CHEMBL4106131 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
| Staphylococcus aureus CHEMBL352 | EC50 | 4.09 | 4.09 | 82000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GroEL/GroES | IC50 | = | 250.0 | nM | 6.6 | Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... | 27184767 |
| GroEL/GroES | IC50 | = | 470.0 | nM | 6.33 | Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... | 27184767 |
| GroEL/GroES | IC50 | = | 800.0 | nM | 6.1 | Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... | 27184767 |
| GroEL/GroES | IC50 | = | 2300.0 | nM | 5.64 | Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... | 24418775 |
| HSP60/HSP10 | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cell... | 27184767 |
| GroEL/GroES | IC50 | = | 54000.0 | nM | 4.27 | Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... | 27184767 |
| Staphylococcus aureus | EC50 | = | 82000.0 | nM | 4.09 | Antibacterial activity against multidrug resistant Staphylococcus aureus subsp. ... | 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