Compound Detail
CHEMBL3357991
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C[C@@H]1CN2c3c(cc4c(Cl)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
Basic Information
| ChEMBL ID | CHEMBL3357991 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLGIJKUFLIGITI-DDZXGWPLSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names
Molecular Properties
422.8
MW (Da)
1.51
ALogP
7
HBA
2
HBD
113.8
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase CHEMBL2094139 | IC50 | 6.7 | 6.69 | 200.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.01 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase | IC50 | = | 200.0 | nM | 6.7 | Fluorescence Polarisation Assay: In a black, 384-well polystyrene assay plate, 3... | - |
| DNA gyrase | IC50 | = | 210.0 | nM | 6.68 | Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluor... | 25286019 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25286019 | 10.1021/jm501174m | Staphylococcus aureus | 3 |
| 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 | Plasma | 1 |
| 25286019 | 10.1021/jm501174m | DNA gyrase | 1 |
Data from ChEMBL 36 via Core Engine