Detailed information for compound 16459
Basic information
Technical information
- TDR Targets ID: 16459
- Name: 1-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolid in-1-yl]-6,8-difluoro-5-methyl-4-oxoquinoline -3-carboxylic acid
- MW: 405.438 | Formula: C21H25F2N3O3
-
H donors: 2
H acceptors: 3
LogP: 1.27
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: CCNCC1CCN(C1)c1c(F)c(C)c2c(c1F)n(cc(c2=O)C(=O)O)C1CC1
- InChi: 1S/C21H25F2N3O3/c1-3-24-8-12-6-7-25(9-12)19-16(22)11(2)15-18(17(19)23)26(13-4-5-13)10-14(20(15)27)21(28)29/h10,12-13,24H,3-9H2,1-2H3,(H,28,29)
- InChiKey: SLNJQNWRUVYOMY-UHFFFAOYSA-N
Network
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Synonyms
- 1-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-5-methyl-4-oxo-quinoline-3-carboxylic acid
- 1-cyclopropyl-7-[3-(ethylaminomethyl)-1-pyrrolidinyl]-6,8-difluoro-5-methyl-4-oxo-3-quinolinecarboxylic acid
- 1-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidino]-6,8-difluoro-4-keto-5-methyl-quinoline-3-carboxylic acid
- 1-cyclopropyl-7-[3-(ethylaminomethyl)pyrrolidin-1-yl]-6,8-difluoro-4-keto-5-methyl-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 |
|---|---|---|---|---|
| Trichomonas vaginalis | CMGC family protein kinase | 0.0639 | 0.5 | 0.5 |
| Trypanosoma cruzi | mitogen activated protein kinase 4, putative | 0.0639 | 0.5 | 0.5 |
| Toxoplasma gondii | CMGC kinase, MAPK family (ERK) MAPK-1 | 0.0639 | 0.5 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0639 | 0.5 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0639 | 0.5 | 0.5 |
| Loa Loa (eye worm) | CMGC/MAPK/ERK1 protein kinase | 0.0639 | 0.5 | 0.5 |
| Trypanosoma brucei | mitogen activated protein kinase 4, putative | 0.0639 | 0.5 | 0.5 |
| Trypanosoma brucei | protein kinase, putative | 0.0639 | 0.5 | 0.5 |
| Leishmania major | mitogen activated protein kinase, putative,map kinase, putative | 0.0639 | 0.5 | 0.5 |
| Trypanosoma cruzi | mitogen activated protein kinase 2, putative | 0.0639 | 0.5 | 0.5 |
| Giardia lamblia | Kinase, CMGC MAPK | 0.0639 | 0.5 | 0.5 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0639 | 0.5 | 0.5 |
| Echinococcus multilocularis | mitogen activated protein kinase 3 | 0.0639 | 0.5 | 0.5 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0639 | 0.5 | 0.5 |
| Echinococcus granulosus | mitogen activated protein kinase 3 | 0.0639 | 0.5 | 0.5 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0639 | 0.5 | 0.5 |
| Leishmania major | mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 | 0.0639 | 0.5 | 0.5 |
| Echinococcus granulosus | mitogen activated protein kinase | 0.0639 | 0.5 | 0.5 |
| Echinococcus multilocularis | mitogen activated protein kinase | 0.0639 | 0.5 | 0.5 |
| Trypanosoma cruzi | mitogen-activated protein kinase 11, putative | 0.0639 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| DNA cleavage (functional) | = 3 ug ml-1 | Minimum inhibitory concentration required to inhibit DNA gyrase supercoiling. | ChEMBL. | 2002456 |
| DNA cleavage (functional) | = 3 ug ml-1 | Minimum inhibitory concentration required to inhibit DNA gyrase supercoiling. | ChEMBL. | 2002456 |
| IC50 (functional) | = 9 ug ml-1 | Mammalian cell cytotoxicity test in chinese hamster V79 cells (clonogenic cytotoxicity) | ChEMBL. | 1469702 |
| MIC (functional) | = 0.003 ug ml-1 | Antibacterial activity was determined against gram positive organism, S. aureus (UC76) | ChEMBL. | 2002456 |
| MIC (functional) | = 0.003 ug ml-1 | Antibacterial activity was determined against gram positive organism, S. pneumoniae (SV-1) | ChEMBL. | 2002456 |
| MIC (functional) | = 0.006 ug ml-1 | Antibacterial activity was determined against gram positive organism, S. pyogenes (C203) | ChEMBL. | 2002456 |
| MIC (functional) | = 0.01 ug ml-1 | Antibacterial activity against five Gram-positive bacteria targeting topoisomerase II (DNA gyrase B GyrB) | ChEMBL. | 1469702 |
| MIC (functional) | = 0.01 ug ml-1 | Antibacterial activity against five Gram-positive bacteria targeting topoisomerase II (DNA gyrase B GyrB) | ChEMBL. | 1469702 |
| MIC (functional) | = 0.013 ug ml-1 | Antibacterial activity was determined against gram positive organism, S. aureus (H228) | ChEMBL. | 2002456 |
| MIC (functional) | = 0.025 ug ml-1 | Antibacterial activity was determined against gram positive organism, S. faecalis (MGH-2) | ChEMBL. | 2002456 |
| MIC (functional) | = 0.05 ug ml-1 | Antibacterial activity was determined against gram negative organism, E. coli(vogel) | ChEMBL. | 2002456 |
| MIC (functional) | = 0.05 ug ml-1 | Antibacterial activity was determined against gram negative organism, E. coli(vogel) | ChEMBL. | 2002456 |
| MIC (functional) | = 0.1 ug ml-1 | Antibacterial activity against gram negative organism, Escherichia cloacae (MA2646) | ChEMBL. | 2002456 |
| MIC (functional) | = 0.1 ug ml-1 | Antibacterial activity was determined against gram negative organism, K. pneumonia(MGH-2) | ChEMBL. | 2002456 |
| MIC (functional) | = 0.2 ug ml-1 | Antibacterial activity was determined against gram negative organism, P. rettgeri. (M1771) | ChEMBL. | 2002456 |
| MIC (functional) | = 0.28 ug ml-1 | Antibacterial activity against five Gram-negative bacteria | ChEMBL. | 1469702 |
| MIC (functional) | = 0.8 ug ml-1 | Antibacterial activity was determined against gram negative organism, P. aeruginosa (UI-18) | ChEMBL. | 2002456 |
| PD50 (functional) | = 1.6 mg kg-1 | In vivo subcutaneous protective dose was determined in female charles river CD-1 mice infected with S. pneumoniae | ChEMBL. | 2002456 |
| PD50 (functional) | = 1.6 mg kg-1 | In vivo subcutaneous protective dose was determined in female charles river CD-1 mice infected with S. pneumoniae | ChEMBL. | 2002456 |
| PD50 (functional) | = 2.8 mg kg-1 | In vivo oral protective dose was determined in female charles river CD-1 mice infected with S. pneumoniae | ChEMBL. | 2002456 |
| PD50 (functional) | = 2.8 mg kg-1 | In vivo oral protective dose was determined in female charles river CD-1 mice infected with S. pneumoniae | ChEMBL. | 2002456 |
| PD50 (functional) | = 3 mg kg-1 | In vivo subcutaneous protective dose was determined in female charles river CD-1 mice infected with E. coli (vogel) | ChEMBL. | 2002456 |
| PD50 (functional) | = 3 mg kg-1 | In vivo subcutaneous protective dose was determined in female charles river CD-1 mice infected with E. coli (vogel) | ChEMBL. | 2002456 |
| PD50 (functional) | = 14 mg kg-1 | In vivo oral protective dose was determined in female charles river CD-1 mice infected with E. coli (vogel) | ChEMBL. | 2002456 |
| PD50 (functional) | = 14 mg kg-1 | In vivo oral protective dose was determined in female charles river CD-1 mice infected with E. coli (vogel) | ChEMBL. | 2002456 |
| Ratio (functional) | = 0.0071 | MIC ratio measured as the mean MICs of gram-positive bacteria | ChEMBL. | 2002456 |
| Ratio (functional) | = 0.15 | MIC ratio measured as the mean MICs of gram-negative bacteria | ChEMBL. | 2002456 |
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: CHEMBL16371
- PubChem: 14651202
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.