Detailed information for compound 309256
Basic information
Technical information
- TDR Targets ID: 309256
- Name: 1-cyclopropyl-7-[3-(dimethylaminomethyl)pyrro lidin-1-yl]-6,8-difluoro-4-oxoquinoline-3-car boxylic acid
- MW: 391.412 | Formula: C20H23F2N3O3
-
H donors: 1
H acceptors: 3
LogP: 1.01
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: CN(CC1CCN(C1)c1c(F)cc2c(c1F)n(cc(c2=O)C(=O)O)C1CC1)C
- InChi: 1S/C20H23F2N3O3/c1-23(2)8-11-5-6-24(9-11)18-15(21)7-13-17(16(18)22)25(12-3-4-12)10-14(19(13)26)20(27)28/h7,10-12H,3-6,8-9H2,1-2H3,(H,27,28)
- InChiKey: VWXSNQMSAGBLPD-UHFFFAOYSA-N
Network
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Synonyms
- 1-cyclopropyl-7-[3-(dimethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-oxo-quinoline-3-carboxylic acid
- 1-cyclopropyl-7-[3-(dimethylaminomethyl)-1-pyrrolidinyl]-6,8-difluoro-4-oxo-3-quinolinecarboxylic acid
- 1-cyclopropyl-7-[3-(dimethylaminomethyl)pyrrolidino]-6,8-difluoro-4-keto-quinoline-3-carboxylic acid
- 1-cyclopropyl-7-[3-(dimethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-keto-quinoline-3-carboxylic acid
- AIDS-059919
- AIDS059919
- PD122958
- 1-Cyclopropyl-7-[3-(dimethylamino)pyrrolidinyl]-6,8-difluoro-4-oxohydroquinoline-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 |
|---|---|---|---|---|
| Echinococcus multilocularis | aldo keto reductase | 0.0132 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0132 | 1 | 1 |
| Schistosoma mansoni | lipoxygenase | 0.0115 | 0.6763 | 0.6763 |
| Loa Loa (eye worm) | oxidoreductase | 0.0132 | 1 | 1 |
| Echinococcus granulosus | fatty acid amide hydrolase 1 | 0.01 | 0.3884 | 0.1788 |
| Onchocerca volvulus | 0.0132 | 1 | 0.5 | |
| Echinococcus granulosus | aldo keto reductase | 0.0132 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0132 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0132 | 1 | 1 |
| Echinococcus granulosus | hypothetical protein | 0.0132 | 1 | 1 |
| Echinococcus multilocularis | arachidonate 5 lipoxygenase | 0.0115 | 0.6763 | 0.5653 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0132 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0132 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0132 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0132 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0132 | 1 | 1 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0132 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0132 | 1 | 1 |
| Onchocerca volvulus | 0.0132 | 1 | 0.5 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0132 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0132 | 1 | 1 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0132 | 1 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0132 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0132 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0132 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0132 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0132 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0132 | 1 | 0.5 |
| Giardia lamblia | Aldose reductase | 0.0132 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0132 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0132 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0132 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0132 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0132 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0132 | 1 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0132 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase | 0.0132 | 1 | 1 |
| Toxoplasma gondii | aldose reductase, putative | 0.0132 | 1 | 0.5 |
| Leishmania major | aldo-keto reductase-like protein | 0.0132 | 1 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0132 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0132 | 1 | 0.5 |
| Schistosoma mansoni | pol-related | 0.0132 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0132 | 1 | 0.5 |
| Entamoeba histolytica | aldose reductase, putative | 0.0132 | 1 | 0.5 |
| Trypanosoma brucei | prostaglandin f synthase | 0.0132 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0132 | 1 | 0.5 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0132 | 1 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0132 | 1 | 0.5 |
| Echinococcus granulosus | arachidonate 5 lipoxygenase | 0.0115 | 0.6763 | 0.5653 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0132 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0132 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0132 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0132 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0132 | 1 | 1 |
| Onchocerca volvulus | 0.0132 | 1 | 0.5 | |
| Onchocerca volvulus | 0.0132 | 1 | 0.5 | |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0132 | 1 | 1 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0132 | 1 | 0.5 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0132 | 1 | 0.5 |
| Onchocerca volvulus | 0.0132 | 1 | 0.5 | |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0132 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0132 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0132 | 1 | 1 |
| Echinococcus multilocularis | fatty acid amide hydrolase 1 | 0.01 | 0.3884 | 0.1788 |
| Echinococcus multilocularis | aldo keto reductase | 0.0132 | 1 | 1 |
| Echinococcus granulosus | fatty acid amide hydrolase 1 | 0.01 | 0.3884 | 0.1788 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0132 | 1 | 0.5 |
| Mycobacterium ulcerans | oxidoreductase | 0.0132 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0132 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0132 | 1 | 0.5 |
| Echinococcus multilocularis | fatty acid amide hydrolase 1 | 0.01 | 0.3884 | 0.1788 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0132 | 1 | 0.5 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0132 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0132 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0132 | 1 | 1 |
| Schistosoma mansoni | amidase | 0.01 | 0.3884 | 0.3884 |
| Onchocerca volvulus | 0.0132 | 1 | 0.5 | |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0132 | 1 | 0.5 |
| Schistosoma mansoni | fatty-acid amide hydrolase | 0.01 | 0.3884 | 0.3884 |
| Leishmania major | prostaglandin f synthase, putative | 0.0132 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0132 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0132 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| MIC (functional) | = 0.025 ug ml-1 | Minimum inhibitory concentration against E. coli H560 in vitro. | ChEMBL. | 3361584 |
| MIC (functional) | = 0.025 ug ml-1 | Minimum inhibitory concentration against S. aureus H228 in vitro. | ChEMBL. | 3361584 |
| MIC (functional) | = 0.025 ug ml-1 | Minimum inhibitory concentration against S. aureus UC-76 in vitro. | ChEMBL. | 3361584 |
| MIC (functional) | = 0.025 ug ml-1 | Minimum inhibitory concentration against S. faecalis MGH-2 in vitro. | ChEMBL. | 3361584 |
| MIC (functional) | = 0.025 ug ml-1 | Minimum inhibitory concentration against E. coli H560 in vitro. | ChEMBL. | 3361584 |
| MIC (functional) | = 0.05 ug ml-1 | Minimum inhibitory concentration against S. pneumoniae SV-1 in vitro. | ChEMBL. | 3361584 |
| MIC (functional) | = 0.05 ug ml-1 | Minimum inhibitory concentration against S. pyogenes C203 in vitro. | ChEMBL. | 3361584 |
| MIC (functional) | = 0.1 ug ml-1 | Minimum concentration needed to produce linear DNA at an intensity relative to oxolinic at 10 microg/mL in E. coli H560 in vitro. | ChEMBL. | 3361584 |
| MIC (functional) | = 0.1 ug ml-1 | Minimum concentration needed to produce linear DNA at an intensity relative to oxolinic at 10 microg/mL in E. coli H560 in vitro. | ChEMBL. | 3361584 |
| MIC (functional) | = 0.2 ug ml-1 | Minimum inhibitory concentration against E. cloacae HA 2646 in vitro. | ChEMBL. | 3361584 |
| MIC (functional) | = 0.2 ug ml-1 | Minimum inhibitory concentration against E. coli vogel in vitro. | ChEMBL. | 3361584 |
| MIC (functional) | = 0.2 ug ml-1 | Minimum inhibitory concentration against K. pneumoniae MGH-2 in vitro. | ChEMBL. | 3361584 |
| MIC (functional) | = 0.2 ug ml-1 | Minimum inhibitory concentration against E. coli vogel in vitro. | ChEMBL. | 3361584 |
| MIC (functional) | = 0.8 ug ml-1 | Minimum inhibitory concentration against P. rettgeri H1771 in vitro. | ChEMBL. | 3361584 |
| MIC (functional) | = 0.8 ug ml-1 | Minimum inhibitory concentration against P. aeruginosa UI-18 in vitro. | ChEMBL. | 3361584 |
| PD50 (functional) | = 1 mg kg-1 | In vivo potency against E. coli vogel using mouse protection assay when given subcutaneously | ChEMBL. | 3361584 |
| PD50 (functional) | = 1 mg kg-1 | In vivo potency against E. coli vogel using mouse protection assay when given subcutaneously | ChEMBL. | 3361584 |
| PD50 (functional) | = 2 mg kg-1 | In vivo potency against E. coli vogel using mouse protection assay when given perorally | ChEMBL. | 3361584 |
| PD50 (functional) | = 2 mg kg-1 | In vivo potency against E. coli vogel using mouse protection assay when given perorally | ChEMBL. | 3361584 |
| PD50 (functional) | = 5 mg kg-1 | In vivo potency against S. pneumoniae using mouse protection assay following p.o. administration. | ChEMBL. | 3361584 |
| PD50 (functional) | = 5 mg kg-1 | In vivo potency against S. pneumoniae using mouse protection assay following s.c. administration. | ChEMBL. | 3361584 |
| PD50 (functional) | = 20 mg kg-1 | In vivo potency against S. aureus using mouse protection assay following s.c. administration. | ChEMBL. | 3361584 |
| PD50 (functional) | = 45 mg kg-1 | In vivo potency against S. aureus using mouse protection assay following p.o. administration. | ChEMBL. | 3361584 |
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: CHEMBL174565
- PubChem: 469548
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.