Compound Detail
CHEMBL4847813
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Cc1ccc(NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)C2CCN(C(=O)CNC(=O)OC(C)(C)C)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4847813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMWMGHMFFNFXNI-SANMLTNESA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
561.7
MW (Da)
3.91
ALogP
5
HBA
4
HBD
132.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MecA CHEMBL6187 | Kd | 6.89 | 6.89 | 129.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 3.28 | 10^5/M/s | Staphylococcus aureus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MecA | Kd | = | 129.0 | nM | 6.89 | 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 | Staphylococcus aureus | 28 |
| 33811991 | 10.1016/j.bmcl.2021.128001 | MecA | 3 |
| - | 10.6019/CHEMBL4888484 | Plasmodium falciparum | 2 |
| 33811991 | 10.1016/j.bmcl.2021.128001 | L02 | 1 |
Data from ChEMBL 36 via Core Engine