Compound Detail
CHEMBL3357985
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C[C@@H]1CN2c3c(cc4c(C(F)(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL3357985 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIWANTQRBZHDNP-FHZAEYJHSA-N |
1
Targets
3
Activities
1
Assay Types
7
PK Parameters
10
Publications
0
Known Names
Molecular Properties
456.4
MW (Da)
1.88
ALogP
7
HBA
2
HBD
113.8
PSA (Ų)
0.46
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase CHEMBL2094139 | IC50 | 6.22 | 6.0933 | 600.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 2.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 46.0 | mL.min-1.kg-1 | Mus musculus |
| F | 60.0 | % | Rattus norvegicus |
| F | 63.0 | % | Mus musculus |
| Fu | 0.078 | - | Rattus norvegicus |
| Fu | 0.078 | - | Mus musculus |
| Fu | 0.01 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase | IC50 | = | 600.0 | nM | 6.22 | Fluorescence Polarisation Assay: In a black, 384-well polystyrene assay plate, 3... | - |
| DNA gyrase | IC50 | = | 610.0 | nM | 6.21 | Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluor... | 25286019 |
| DNA gyrase | IC50 | = | 1400.0 | nM | 5.85 | Fluorescence Polarisation Assay: In a black, 384-well polystyrene assay plate, 3... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25286019 | 10.1021/jm501174m | Plasma | 3 |
| 25286019 | 10.1021/jm501174m | Staphylococcus aureus | 3 |
| 25286019 | 10.1021/jm501174m | Rattus norvegicus | 2 |
| 25286019 | 10.1021/jm501174m | Mus musculus | 2 |
| 25286019 | 10.1021/jm501174m | Escherichia coli | 2 |
| 25286019 | 10.1021/jm501174m | Haemophilus influenzae | 1 |
| 25286019 | 10.1021/jm501174m | Streptococcus pyogenes | 1 |
| 25286019 | 10.1021/jm501174m | Streptococcus pneumoniae | 1 |
| 25286019 | 10.1021/jm501174m | No relevant target | 1 |
| 25286019 | 10.1021/jm501174m | DNA gyrase | 1 |
Data from ChEMBL 36 via Core Engine