Compound Detail
CHEMBL4871381
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
COc1ccc(NC(=O)[C@H]2Oc3c(c(=O)oc4ccccc34)[C@@H]2c2ccc(CCCN3CCCC3=O)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4871381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHBDBTVKTLLIOR-FIBWVYCGSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
538.6
MW (Da)
4.89
ALogP
6
HBA
1
HBD
98.1
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 4.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MecA CHEMBL6187 | Kd | 4.06 | 4.06 | 86600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 2.46 | 10^4/M/s | Staphylococcus aureus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MecA | Kd | = | 86600.0 | nM | 4.06 | Binding affinity to Staphylococcus aureus PBP2a assessed as equilibrium dissocia... | 33811991 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33811991 | 10.1016/j.bmcl.2021.128001 | MecA | 3 |
| 33811991 | 10.1016/j.bmcl.2021.128001 | Staphylococcus aureus | 2 |
| 33811991 | 10.1016/j.bmcl.2021.128001 | L02 | 1 |
Data from ChEMBL 36 via Core Engine