Compound Detail
CHEMBL3115926
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Basic Information
| ChEMBL ID | CHEMBL3115926 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XZEKMADIXHRQMG-SFQUDFHCSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
3.63
ALogP
6
HBA
2
HBD
78.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.33
EC50 1 meas. best 4.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| GroEL/GroES CHEMBL4106139 | IC50 | 5.33 | 4.9375 | 4700.0 | 4 |
| HSP60/HSP10 CHEMBL4106131 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
| Staphylococcus aureus CHEMBL352 | EC50 | 4.1 | 4.1 | 80000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| GroEL/GroES | IC50 | = | 4700.0 | nM | 5.33 | Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... | 27184767 |
| GroEL/GroES | IC50 | = | 9600.0 | nM | 5.02 | Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... | 27184767 |
| GroEL/GroES | IC50 | = | 12000.0 | nM | 4.92 | Inhibition of Escherichia coli GroEL/GroES using Escherichia coli GroEL expresse... | 27184767 |
| HSP60/HSP10 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of human HSP60/HSP10 expressed in Escherichia coli Rosetta2(DE3) cell... | 27184767 |
| GroEL/GroES | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alph... | 24418775 |
| Staphylococcus aureus | EC50 | = | 80000.0 | nM | 4.1 | 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