Compound Detail
CHEMBL3357980
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Cc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)[C@H]1[C@H](C)O[C@H](C)CN31
Basic Information
| ChEMBL ID | CHEMBL3357980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWKBFPFKHVTISW-FCEXRKLGSA-N |
2
Targets
5
Activities
1
Assay Types
13
PK Parameters
12
Publications
0
Known Names
Molecular Properties
402.4
MW (Da)
1.17
ALogP
7
HBA
2
HBD
113.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DNA gyrase CHEMBL2094139 | IC50 | 9.54 | 7.245 | 0.3 | 4 |
| DNA topoisomerase 2-alpha CHEMBL1806 | IC50 | 4.3 | 4.3 | 50000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1850948.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1770472.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 925474.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 32.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 38.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 487000.0 | nM | Rattus norvegicus |
| Cmax | 440000.0 | nM | Rattus norvegicus |
| Cmax | 290000.0 | nM | Rattus norvegicus |
| F | 71.0 | % | Rattus norvegicus |
| F | 58.0 | % | Mus musculus |
| Fu | 0.16 | - | Rattus norvegicus |
| Fu | 0.19 | - | Mus musculus |
| Fu | 0.094 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DNA gyrase | IC50 | = | 0.29 | nM | 9.54 | Inhibition of Escherichia coli DNA gyrase using fluorescence-tagged DNA by fluor... | 25286019 |
| DNA gyrase | IC50 | = | 300.0 | nM | 6.52 | Fluorescence Polarisation Assay: In a black, 384-well polystyrene assay plate, 3... | - |
| DNA gyrase | IC50 | = | 300.0 | nM | 6.52 | Fluorescence Polarisation Assay: In a black, 384-well polystyrene assay plate, 3... | - |
| DNA gyrase | IC50 | = | 400.0 | nM | 6.4 | Fluorescence Polarisation Assay: In a black, 384-well polystyrene assay plate, 3... | - |
| DNA topoisomerase 2-alpha | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of human topoisomerase 2alpha | 25286019 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25286019 | 10.1021/jm501174m | Staphylococcus aureus | 18 |
| 25286019 | 10.1021/jm501174m | Rattus norvegicus | 14 |
| 25286019 | 10.1021/jm501174m | Streptococcus pneumoniae | 4 |
| 25286019 | 10.1021/jm501174m | Plasma | 3 |
| 25286019 | 10.1021/jm501174m | Mus musculus | 2 |
| 25286019 | 10.1021/jm501174m | Escherichia coli | 2 |
| 25286019 | 10.1021/jm501174m | Unchecked | 1 |
| 25286019 | 10.1021/jm501174m | DNA topoisomerase 2-alpha | 1 |
| 25286019 | 10.1021/jm501174m | Haemophilus influenzae | 1 |
| 25286019 | 10.1021/jm501174m | Streptococcus pyogenes | 1 |
| 25286019 | 10.1021/jm501174m | No relevant target | 1 |
| 25286019 | 10.1021/jm501174m | DNA gyrase | 1 |
Data from ChEMBL 36 via Core Engine