Detailed information for compound 306934
Basic information
Technical information
- TDR Targets ID: 306934
- Name: 1-cyclopropyl-6,8-difluoro-7-[3-(methylaminom ethyl)pyrrolidin-1-yl]-4-oxoquinoline-3-carbo xylic acid
- MW: 377.385 | Formula: C19H21F2N3O3
-
H donors: 2
H acceptors: 3
LogP: 0.54
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: CNCC1CCN(C1)c1c(F)cc2c(c1F)n(cc(c2=O)C(=O)O)C1CC1
- InChi: 1S/C19H21F2N3O3/c1-22-7-10-4-5-23(8-10)17-14(20)6-12-16(15(17)21)24(11-2-3-11)9-13(18(12)25)19(26)27/h6,9-11,22H,2-5,7-8H2,1H3,(H,26,27)
- InChiKey: XKGVOPJHIWQLRX-UHFFFAOYSA-N
Network
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Synonyms
- 1-cyclopropyl-6,8-difluoro-7-[3-(methylaminomethyl)pyrrolidin-1-yl]-4-oxo-quinoline-3-carboxylic acid
- 1-cyclopropyl-6,8-difluoro-7-[3-(methylaminomethyl)-1-pyrrolidinyl]-4-oxo-3-quinolinecarboxylic acid
- 1-cyclopropyl-6,8-difluoro-4-keto-7-[3-(methylaminomethyl)pyrrolidino]quinoline-3-carboxylic acid
- 1-cyclopropyl-6,8-difluoro-4-keto-7-[3-(methylaminomethyl)pyrrolidin-1-yl]quinoline-3-carboxylic acid
- 99735-00-9
- 3-Quinolinecarboxylic acid, 1-cyclopropyl-6,8-difluoro-1,4-dihydro-7-[3-[(methylamino)methyl]-1-pyrrolidinyl]-4-oxo-
- 3-Quinolinecarboxylic acid, 1-cyclopropyl-6,8-difluoro-1,4-dihydro-7-(3-((methylamino)methyl)-1-pyrrolidinyl)-4-oxo-
- AIDS-104845
- AIDS104845
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 |
|---|---|---|---|---|
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0132 | 1 | 0.5 |
| Leishmania major | aldo-keto reductase-like protein | 0.0132 | 1 | 0.5 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 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 multilocularis | aldo keto reductase | 0.0132 | 1 | 1 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0132 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0132 | 1 | 1 |
| 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 | fatty acid amide hydrolase 1 | 0.01 | 0.3884 | 0.1788 |
| Loa Loa (eye worm) | oxidoreductase | 0.0132 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0132 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0132 | 1 | 1 |
| Onchocerca volvulus | 0.0132 | 1 | 0.5 | |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0132 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase | 0.0132 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0132 | 1 | 0.5 |
| Entamoeba histolytica | aldose reductase, putative | 0.0132 | 1 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0132 | 1 | 0.5 |
| Schistosoma mansoni | aldo-keto reductase | 0.0132 | 1 | 1 |
| 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 granulosus | aldo keto reductase family 1 member B4 | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0132 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0132 | 1 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0132 | 1 | 1 |
| Echinococcus granulosus | arachidonate 5 lipoxygenase | 0.0115 | 0.6763 | 0.5653 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0132 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0132 | 1 | 1 |
| Toxoplasma gondii | aldose reductase, putative | 0.0132 | 1 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0132 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 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 |
| Echinococcus multilocularis | arachidonate 5 lipoxygenase | 0.0115 | 0.6763 | 0.5653 |
| Loa Loa (eye worm) | hypothetical protein | 0.0132 | 1 | 1 |
| Schistosoma mansoni | lipoxygenase | 0.0115 | 0.6763 | 0.6763 |
| Onchocerca volvulus | 0.0132 | 1 | 0.5 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0132 | 1 | 0.5 |
| Leishmania major | prostaglandin f synthase, putative | 0.0132 | 1 | 0.5 |
| Echinococcus granulosus | fatty acid amide hydrolase 1 | 0.01 | 0.3884 | 0.1788 |
| Echinococcus granulosus | hypothetical protein | 0.0132 | 1 | 1 |
| Onchocerca volvulus | 0.0132 | 1 | 0.5 | |
| Trypanosoma brucei | prostaglandin f synthase | 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 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0132 | 1 | 1 |
| Schistosoma mansoni | fatty-acid amide hydrolase | 0.01 | 0.3884 | 0.3884 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0132 | 1 | 1 |
| Echinococcus multilocularis | fatty acid amide hydrolase 1 | 0.01 | 0.3884 | 0.1788 |
| 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 | aldo keto reductase family 1 member B4 | 0.0132 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0132 | 1 | 0.5 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0132 | 1 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0132 | 1 | 0.5 |
| Entamoeba histolytica | aldose reductase, putative | 0.0132 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.0132 | 1 | 1 |
| Schistosoma mansoni | amidase | 0.01 | 0.3884 | 0.3884 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0132 | 1 | 0.5 |
| 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 |
| 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 |
| Echinococcus granulosus | fatty acid amide hydrolase 1 | 0.01 | 0.3884 | 0.1788 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0132 | 1 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0132 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0132 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, 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 |
| Schistosoma mansoni | pol-related | 0.0132 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0132 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0132 | 1 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0132 | 1 | 0.5 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0132 | 1 | 0.5 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0132 | 1 | 0.5 |
| Echinococcus granulosus | aldo keto reductase | 0.0132 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0132 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0132 | 1 | 0.5 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0132 | 1 | 1 |
| Mycobacterium ulcerans | oxidoreductase | 0.0132 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| MIC (functional) | = 0.006 ug ml-1 | Minimum inhibitory concentration against E. coli H560 in vitro. | ChEMBL. | 3361584 |
| MIC (functional) | = 0.006 ug ml-1 | Minimum inhibitory concentration against S. pneumoniae SV-1 in vitro. | ChEMBL. | 3361584 |
| MIC (functional) | = 0.006 ug ml-1 | Minimum inhibitory concentration against S. pyogenes C203 in vitro. | ChEMBL. | 3361584 |
| MIC (functional) | = 0.006 ug ml-1 | Minimum inhibitory concentration against E. coli H560 in vitro. | ChEMBL. | 3361584 |
| MIC (functional) | = 0.013 ug ml-1 | Minimum inhibitory concentration against S. aureus UC-76 in vitro. | ChEMBL. | 3361584 |
| MIC (functional) | = 0.013 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. cloacae HA 2646 in vitro. | ChEMBL. | 3361584 |
| MIC (functional) | = 0.025 ug ml-1 | Minimum inhibitory concentration against S. aureus H228 in vitro. | ChEMBL. | 3361584 |
| MIC (functional) | = 0.05 ug ml-1 | Minimum inhibitory concentration against E. coli vogel in vitro. | ChEMBL. | 3361584 |
| MIC (functional) | = 0.05 ug ml-1 | Minimum inhibitory concentration against K. pneumoniae MGH-2 in vitro. | ChEMBL. | 3361584 |
| MIC (functional) | = 0.05 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 P. rettgeri H1771 in vitro. | ChEMBL. | 3361584 |
| MIC (functional) | = 0.2 ug ml-1 | Minimum inhibitory concentration against P. aeruginosa UI-18 in vitro. | ChEMBL. | 3361584 |
| MIC (functional) | = 0.25 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) | = 0.25 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 |
| 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 S. pneumoniae using mouse protection assay when given orally | 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 S. pneumoniae using mouse protection assay when given orally | ChEMBL. | 3361584 |
| PD50 (functional) | = 22 mg kg-1 | In vivo potency against S. aureus using mouse protection assay when given orally | ChEMBL. | 3361584 |
| PD50 (functional) | = 22 mg kg-1 | In vivo potency against S. aureus using mouse protection assay when given orally | 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: CHEMBL174933
- PubChem: 483417
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.