Compound Detail
CHEMBL5198046
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CO[C@@]1(NC(=O)Cc2ccccc2)C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccccc3)CS[C@@H]21
Basic Information
| ChEMBL ID | CHEMBL5198046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MQJSHNVWEVJWII-RPWUZVMVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
2.52
ALogP
7
HBA
2
HBD
113.0
PSA (Ų)
0.42
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 9600.0 | nM | 5.02 | Inhibition of bacterial NDM-1 using CDC-1 as substrate incubated for 30 mins | 35152091 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35152091 | 10.1016/j.ejmech.2022.114174 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine