Detailed information for compound 232331
Basic information
Technical information
- TDR Targets ID: 232331
- Name: 7-(3-aminoazetidin-1-yl)-1-cyclopropyl-6,8-di fluoro-4-oxoquinoline-3-carboxylic acid
- MW: 335.305 | Formula: C16H15F2N3O3
-
H donors: 2
H acceptors: 3
LogP: -0.52
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: NC1CN(C1)c1c(F)cc2c(c1F)n(cc(c2=O)C(=O)O)C1CC1
- InChi: 1S/C16H15F2N3O3/c17-11-3-9-13(12(18)14(11)20-4-7(19)5-20)21(8-1-2-8)6-10(15(9)22)16(23)24/h3,6-8H,1-2,4-5,19H2,(H,23,24)
- InChiKey: IKZBNCORGKYEDZ-UHFFFAOYSA-N
Network
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Synonyms
- 7-(3-aminoazetidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid
- 7-(3-amino-1-azetidinyl)-1-cyclopropyl-6,8-difluoro-4-oxo-3-quinolinecarboxylic acid
- 7-(3-azanylazetidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid
- 7-(3-aminoazetidin-1-yl)-1-cyclopropyl-6,8-difluoro-4-keto-quinoline-3-carboxylic acid
Targets
Known targets for this compound
No curated genes were found associated with this compound
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0242 | 0.604 | 0.3187 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0172 | 0.1523 | 0.2521 |
| Loa Loa (eye worm) | nuclear hormone receptor-like 1 | 0.0293 | 0.9282 | 1 |
| Schistosoma mansoni | sterol O-acyltransferase 1 | 0.0242 | 0.604 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0291 | 0.9196 | 0.9819 |
| Echinococcus multilocularis | sterol O acyltransferase 1 | 0.0242 | 0.604 | 1 |
| Echinococcus granulosus | sterol O acyltransferase 1 | 0.0242 | 0.604 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0172 | 0.1523 | 0.2521 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0172 | 0.1523 | 0.2521 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AUC (ADMET) | = 23 ug ml-1 hr-1 | Blood level of the compound after oral administration in mice (50 mg/kg) was determined (area under the concentration-time curve recorded at 0.5, 1, 2, and 4 hour after dosing) | ChEMBL. | 8464033 |
| AUC (ADMET) | = 23 ug ml-1 hr-1 | Blood level of the compound after oral administration in mice (50 mg/kg) was determined (area under the concentration-time curve recorded at 0.5, 1, 2, and 4 hour after dosing) | ChEMBL. | 8464033 |
| ED50 (functional) | = 2.4 mg kg-1 | Efficacy on systemic infections after oral administration in mice was determined against Escherichia coli HM-42 | ChEMBL. | 8464033 |
| ED50 (functional) | = 2.4 mg kg-1 | Efficacy on systemic infections after oral administration in mice was determined against Escherichia coli HM-42 | ChEMBL. | 8464033 |
| ED50 (functional) | = 16.2 mg kg-1 | Efficacy on systemic infections after oral administration in mice was determined against Streptococcus aureus HS-93 | ChEMBL. | 8464033 |
| ED50 (functional) | = 141 mg kg-1 | Efficacy on systemic infections after oral administration in mice was determined against Pseudomonas aeruginosa HS-116 | ChEMBL. | 8464033 |
| Log k' (ADMET) | = -0.0438 | HPLC capacity factor (k') | ChEMBL. | 7990118 |
| MIC (functional) | = 0.03 ug ml-1 | Minimum inhibitory concentration (MIC) preventing growth of Bacillus subtilis | ChEMBL. | 8464033 |
| MIC (functional) | = 0.03 ug ml-1 | Minimum inhibitory concentration (MIC) preventing growth of Morganella morganii | ChEMBL. | 8464033 |
| MIC (functional) | = 0.03 ug ml-1 | Minimum inhibitory concentration (MIC)preventing growth of Klebsiella pneumoniae | ChEMBL. | 8464033 |
| MIC (functional) | = 0.03 ug ml-1 | Minimum inhibitory concentration (MIC)preventing growth of Escherichia coli | ChEMBL. | 8464033 |
| MIC (functional) | = 0.03 ug ml-1 | Minimum inhibitory concentration (MIC)preventing growth of Escherichia coli | ChEMBL. | 8464033 |
| MIC (functional) | = 0.06 ug ml-1 | Minimum inhibitory concentration (MIC)preventing growth of Enterobacter cloacae | ChEMBL. | 8464033 |
| MIC (functional) | = 0.12 ug ml-1 | Minimum inhibitory concentration (MIC) preventing growth of Bacillus cereus | ChEMBL. | 8464033 |
| MIC (functional) | = 0.12 ug ml-1 | Minimum inhibitory concentration (MIC) preventing growth of Streptococcus aureus | ChEMBL. | 8464033 |
| MIC (functional) | = 0.12 ug ml-1 | Minimum inhibitory concentration (MIC) preventing growth of Staphylococcus epidermidis | ChEMBL. | 8464033 |
| MIC (functional) | = 0.12 ug ml-1 | Minimum inhibitory concentration (MIC) preventing growth of Proteus vulgaris | ChEMBL. | 8464033 |
| MIC (functional) | = 0.25 ug ml-1 | Minimum inhibitory concentration (MIC) preventing growth of Streptococcus faecalis ATCC 10541 | ChEMBL. | 8464033 |
| MIC (functional) | = 0.5 ug ml-1 | Minimum inhibitory concentration (MIC)preventing growth of Pseudomonas aeruginosa | ChEMBL. | 8464033 |
| pKa1 | = 6.12 | Measured ionization constant (pKa) | ChEMBL. | 7990118 |
| pKa2 | = 8.2 | Dissociation constant (pKa) | ChEMBL. | 7990118 |
| S | = 1.8 ug ml-1 | Solubility (buffer pH 7.4) | ChEMBL. | 7990118 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
- ChEMBL: CHEMBL334785
- PubChem: 10337016
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.