Compound Detail
CHEMBL1275685
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CO[C@H]1/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)c(c(/C=N/N5CCC(N(C)C6([C@@H]7CCN(c8c(F)cn9c(=O)c(C(=O)O)cc(C%10CC%10)c9c8C)C7)CC6)CC5)c(O)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL1275685 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OPZFMLLAJBIKAN-KYGXCNJYSA-N |
1
Targets
2
Activities
1
Assay Types
10
PK Parameters
14
Publications
0
Known Names
Molecular Properties
1205.4
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.47 | 7.47 | 34.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.167 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.167 | mL.min-1.kg-1 | Oryctolagus cuniculus |
| CL | 0.1667 | mL.min-1.kg-1 | Canis lupus familiaris |
| T1/2 | 0.4 | hr | Mus musculus |
| T1/2 | 0.4 | hr | Rattus norvegicus |
| T1/2 | 0.4 | hr | Oryctolagus cuniculus |
| T1/2 | 1.6 | hr | Canis lupus familiaris |
| Vd | 0.09 | L.kg-1 | Rattus norvegicus |
| Vd | 0.09 | L.kg-1 | Oryctolagus cuniculus |
| Vd | 0.08 | L.kg-1 | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 34.0 | nM | 7.47 | Inhibition of Staphylococcus aureus wild-type RNA polymerase RpoB | 18443108 |
| Unchecked | IC50 | = | 34.0 | nM | 7.47 | Inhibition of wild type Staphylococcus aureus RNA polymerase assessed as reducti... | 27336583 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18443108 | 10.1128/aac.01649-07 | Staphylococcus aureus | 94 |
| 27336583 | 10.1021/acs.jmedchem.6b00485 | Staphylococcus aureus | 35 |
| 27336583 | 10.1021/acs.jmedchem.6b00485 | ADMET | 10 |
| 27336583 | 10.1021/acs.jmedchem.6b00485 | Staphylococcus epidermidis | 8 |
| 18443108 | 10.1128/aac.01649-07 | Unchecked | 7 |
| 27336583 | 10.1021/acs.jmedchem.6b00485 | Streptococcus pyogenes | 5 |
| 27336583 | 10.1021/acs.jmedchem.6b00485 | Unchecked | 3 |
| 27336583 | 10.1021/acs.jmedchem.6b00485 | Streptococcus agalactiae | 3 |
| 27336583 | 10.1021/acs.jmedchem.6b00485 | Streptococcus pneumoniae | 3 |
| 18443108 | 10.1128/aac.01649-07 | DNA gyrase subunit A | 1 |
| 27336583 | 10.1021/acs.jmedchem.6b00485 | Topoisomerase IV | 1 |
| 27336583 | 10.1021/acs.jmedchem.6b00485 | DNA gyrase | 1 |
| 27336583 | 10.1021/acs.jmedchem.6b00485 | DNA gyrase subunit A | 1 |
| 27336583 | 10.1021/acs.jmedchem.6b00485 | DNA topoisomerase 2-alpha | 1 |
Data from ChEMBL 36 via Core Engine