Compound Detail
CHEMBL4879273
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COc1cc2c(c(OC)c1OC)-c1ccc(NCC(=O)NCCc3c[nH]c4ccccc34)c(=O)cc1[C@@H](NC(C)=O)CC2
Basic Information
| ChEMBL ID | CHEMBL4879273 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKQFHZUYBPEJEM-SANMLTNESA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
584.7
MW (Da)
4.12
ALogP
7
HBA
4
HBD
130.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MecA CHEMBL6187 | Kd | 6.78 | 6.78 | 168.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 3.48 | 10^5/M/s | Staphylococcus aureus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MecA | Kd | = | 168.0 | nM | 6.78 | 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