Compound Detail
CHEMBL431453
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Cc1c(O)cc(O)c2c1C(=O)OC[C@H](NC(=O)[C@@H]1[C@H](O)CCN1C(=O)[C@@H](N)CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)O)CSC2
Basic Information
| ChEMBL ID | CHEMBL431453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HMHQWJDFNVJCHA-BTZKOOKSSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
641.7
MW (Da)
-3.35
ALogP
13
HBA
9
HBD
278.1
PSA (Ų)
0.13
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase CHEMBL2094139 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase | IC50 | = | 50.0 | nM | 7.3 | Inhibition of Escherichia coli DNA gyrase supercoiling activity | 27143131 |
| Unchecked | IC50 | = | 70.0 | nM | 7.16 | Inhibition of Escherichia coli DNA gyrase B ATPase activity | 20045642 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10893304 | 10.1021/jm000017s | DNA gyrase | 1 |
| 20045642 | 10.1016/j.bmcl.2009.12.060 | Unchecked | 1 |
| 27143131 | 10.1016/j.bmc.2016.04.043 | DNA gyrase | 1 |
| 27143131 | 10.1016/j.bmc.2016.04.043 | Staphylococcus aureus | 1 |
| 27143131 | 10.1016/j.bmc.2016.04.043 | Escherichia coli | 1 |
Data from ChEMBL 36 via Core Engine