Compound Detail
CHEMBL4291977
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Basic Information
| ChEMBL ID | CHEMBL4291977 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WETWGHJUUSNZBE-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
457.4
MW (Da)
6.17
ALogP
5
HBA
2
HBD
62.2
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 6.92
IC50 2 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Staphylococcus aureus CHEMBL352 | EC50 | 6.92 | 6.885 | 120.0 | 2 |
| Enterococcus faecium CHEMBL357 | EC50 | 4.72 | 4.72 | 19000.0 | 1 |
| GroEL/GroES CHEMBL4106139 | IC50 | 4.52 | 4.47 | 30000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Staphylococcus aureus | EC50 | = | 120.0 | nM | 6.92 | Antibacterial activity against Staphylococcus aureus ATCC 25923 after 6 to 8 hrs... | 30392371 |
| Staphylococcus aureus | EC50 | = | 140.0 | nM | 6.85 | Antibacterial activity against methicillin-resistant Staphylococcus aureus ATCC ... | 30392371 |
| Enterococcus faecium | EC50 | = | 19000.0 | nM | 4.72 | Antibacterial activity against Enterococcus faecium ATCC 19434 after 24 hrs by b... | 30392371 |
| GroEL/GroES | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... | 30392371 |
| GroEL/GroES | IC50 | = | 38000.0 | nM | 4.42 | Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Esch... | 30392371 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30392371 | 10.1021/acs.jmedchem.8b01293 | GroEL/GroES | 2 |
| 30392371 | 10.1021/acs.jmedchem.8b01293 | Unchecked | 2 |
| 30392371 | 10.1021/acs.jmedchem.8b01293 | Staphylococcus aureus | 2 |
| 30392371 | 10.1021/acs.jmedchem.8b01293 | Thiosulfate sulfurtransferase | 1 |
| 30392371 | 10.1021/acs.jmedchem.8b01293 | Enterococcus faecium | 1 |
| 30392371 | 10.1021/acs.jmedchem.8b01293 | Klebsiella pneumoniae | 1 |
| 30392371 | 10.1021/acs.jmedchem.8b01293 | Acinetobacter baumannii | 1 |
| 30392371 | 10.1021/acs.jmedchem.8b01293 | Pseudomonas aeruginosa | 1 |
| 30392371 | 10.1021/acs.jmedchem.8b01293 | Enterobacter cloacae | 1 |
| 30392371 | 10.1021/acs.jmedchem.8b01293 | HSP60/HSP10 | 1 |
| 30392371 | 10.1021/acs.jmedchem.8b01293 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine