Detailed information for compound 212062
Basic information
Technical information
- Name: Unnamed compound
- MW: 363.359 | Formula: C18H19F2N3O3
-
H donors: 2
H acceptors: 3
LogP: 0.2
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: NC1CCCN(C1)c1c(F)cc2c(c1F)n(cc(c2=O)C(=O)O)C1CC1
- InChi: 1S/C18H19F2N3O3/c19-13-6-11-15(14(20)16(13)22-5-1-2-9(21)7-22)23(10-3-4-10)8-12(17(11)24)18(25)26/h6,8-10H,1-5,7,21H2,(H,25,26)
- InChiKey: PFXDGXLZRNKZKL-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
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 |
|---|---|---|---|---|
| Trypanosoma cruzi | DNA topoisomerase II, putative | 0.007 | 0.3598 | 1 |
| Loa Loa (eye worm) | latrophilin receptor protein 2 | 0.0047 | 0.1745 | 0.1112 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0101 | 0.6179 | 0.5371 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0148 | 1 | 1 |
| Trichomonas vaginalis | DNA topoisomerase II, putative | 0.0078 | 0.4232 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0047 | 0.1745 | 0.1112 |
| Plasmodium vivax | DNA topoisomerase II, putative | 0.0078 | 0.4232 | 1 |
| Brugia malayi | DNA gyrase/topoisomerase IV, A subunit family protein | 0.0078 | 0.4232 | 0.3013 |
| Schistosoma mansoni | DNA topoisomerase II | 0.0078 | 0.4232 | 0.561 |
| Onchocerca volvulus | DNA topoisomerase 2 homolog | 0.0056 | 0.2498 | 0.5 |
| Plasmodium falciparum | DNA topoisomerase 2 | 0.0078 | 0.4232 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.2157 | 0.1555 |
| Mycobacterium tuberculosis | DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) | 0.0026 | 0 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | DNA gyrase, topoisomerase II, B subunit, GyrB | 0.0026 | 0 | 0.5 |
| Chlamydia trachomatis | DNA gyrase subunit B | 0.0042 | 0.1348 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0101 | 0.6179 | 0.5886 |
| Loa Loa (eye worm) | hypothetical protein | 0.0148 | 1 | 1 |
| Echinococcus multilocularis | DNA topoisomerase 2 alpha | 0.0078 | 0.4232 | 1 |
| Loa Loa (eye worm) | TOPoisomerase family member | 0.0078 | 0.4232 | 0.379 |
| Giardia lamblia | DNA topoisomerase II | 0.0074 | 0.3954 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.2157 | 0.1555 |
| Onchocerca volvulus | DNA topoisomerase 2 homolog | 0.0056 | 0.2498 | 0.5 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0148 | 1 | 1 |
| Trypanosoma brucei | DNA topoisomerase II alpha, putative | 0.007 | 0.3598 | 1 |
| Treponema pallidum | DNA gyrase, subunit B (gyrB) | 0.0026 | 0 | 0.5 |
| Entamoeba histolytica | DNA topoisomerase II, putative | 0.0078 | 0.4232 | 0.5 |
| Brugia malayi | Probable DNA topoisomerase II | 0.0078 | 0.4232 | 0.3013 |
| Mycobacterium ulcerans | DNA gyrase subunit B | 0.0026 | 0 | 0.5 |
| Trypanosoma cruzi | DNA topoisomerase II, putative | 0.007 | 0.3598 | 1 |
| Trypanosoma brucei | DNA topoisomerase II beta, putative | 0.007 | 0.3598 | 1 |
| Brugia malayi | DNA topoisomerase II, alpha isozyme | 0.0078 | 0.4232 | 0.3013 |
| Leishmania major | DNA topoisomerase ii | 0.007 | 0.3598 | 1 |
| Toxoplasma gondii | DNA topoisomerase 2, putative | 0.0078 | 0.4232 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0101 | 0.6179 | 1 |
| Onchocerca volvulus | Putative DNA topoisomerase 2, mitochondrial | 0.0056 | 0.2498 | 0.5 |
| Echinococcus granulosus | DNA topoisomerase 2 alpha | 0.0078 | 0.4232 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Day of first positve reaction (functional) | = 0 | Days of the first positive reaction in depleted mice. | ChEMBL. | 1732554 |
| IC50 (functional) | = 53 ug ml-1 | Mammalian cell cytotoxicity test in chinese hamster V79 cells (clonogenic cytotoxicity) | ChEMBL. | 1469702 |
| IC50 (functional) | = 53 ug ml-1 | Clonogenic cytotoxicity against Chinese hamster V-79 cells | ChEMBL. | 7473575 |
| MIC (functional) | = 0.025 ug ml-1 | Minimum inhibitory concentration (MIC) against gram positive bacteria Staphylococcus aureus UC-76. | ChEMBL. | 1732554 |
| MIC (functional) | = 0.06 ug ml-1 | Antibacterial activity against five Gram-positive bacteria targeting topoisomerase II (DNA gyrase B GyrB) | ChEMBL. | 1469702 |
| MIC (functional) | = 0.06 ug ml-1 | Antibacterial activity against five Gram-positive bacteria targeting topoisomerase II (DNA gyrase B GyrB) | ChEMBL. | 1469702 |
| MIC (functional) | = 0.1 ug ml-1 | Minimum inhibitory concentration(MIC) of the compound against gram positive bacteria S. aureus H-228. | ChEMBL. | 1732554 |
| MIC (functional) | = 0.1 ug ml-1 | Minimum inhibitory concentration (MIC) against gram positive bacteria Streptococcus faecalis MGH-2. | ChEMBL. | 1732554 |
| MIC (functional) | = 0.1 ug ml-1 | Minimum inhibitory concentration (MIC) against gram positive bacteria Streptococcus pneumoniae SV-1. | ChEMBL. | 1732554 |
| MIC (functional) | = 0.1 ug ml-1 | Minimum inhibitory concentration (MIC) against gram positive bacteria Streptococcus pyogenes C-203. | ChEMBL. | 1732554 |
| MIC (functional) | = 0.13 ug ml-1 | Antibacterial activity against five Gram-negative bacteria | ChEMBL. | 1469702 |
| MIC (functional) | = 0.2 ug ml-1 | In vitro antibacterial activity against Clostridium perfringens CP 3-1 | ChEMBL. | 7473575 |
| MIC (functional) | = 0.2 ug ml-1 | Minimum inhibitory concentration (MIC) against gram negative bacteria Enterobacter cloacae MA-2646. | ChEMBL. | 1732554 |
| MIC (functional) | = 0.2 ug ml-1 | Minimum inhibitory concentration (MIC) against gram negative bacteria Escherichia coli Vogel. | ChEMBL. | 1732554 |
| MIC (functional) | = 0.2 ug ml-1 | Minimum inhibitory concentration (MIC) against gram negative bacteria Klebsiella pneumoniae MGH-2. | ChEMBL. | 1732554 |
| MIC (functional) | = 0.2 ug ml-1 | Minimum inhibitory concentration(MIC) of the compound against gram negative bacteria Prot. rettgeri M-1771. | ChEMBL. | 1732554 |
| MIC (functional) | = 0.2 ug ml-1 | Minimum inhibitory concentration (MIC) against gram negative bacteria Pseudomonas aeruginosa UI-18. | ChEMBL. | 1732554 |
| MIC (functional) | = 0.2 ug ml-1 | Minimum inhibitory concentration(MIC) of the compound against gram negative bacteria E. coli H-560. | ChEMBL. | 1732554 |
| MIC (functional) | = 0.2 ug ml-1 | Minimum inhibitory concentration (MIC) against gram negative bacteria Escherichia coli Vogel. | ChEMBL. | 1732554 |
| MIC (functional) | = 0.2 ug ml-1 | Minimum inhibitory concentration(MIC) of the compound against gram negative bacteria E. coli H-560. | ChEMBL. | 1732554 |
| MIC (functional) | = 0.4 ug ml-1 | In vitro antibacterial activity was tested for Propion acnes PA5-1 | ChEMBL. | 7473575 |
| MIC (functional) | = 1.6 ug ml-1 | In vitro antibacterial activity against Bacteroides fragilis BFA | ChEMBL. | 7473575 |
| MIC (functional) | = 1.6 ug ml-1 | In vitro antibacterial activity was tested for Clostridium diff CD1-1 | ChEMBL. | 7473575 |
| MIC (functional) | = 1.6 ug ml-1 | In vitro antibacterial activity was tested for Pepto asac PA 3-1 | ChEMBL. | 7473575 |
| MTD (functional) | = 100 mg kg-1 | Maximum tolerance dose was measured for phototoxic skin reaction by po administration | ChEMBL. | 1732554 |
| MTD (functional) | = 100 mg kg-1 | Maximum tolerance dose was measured for phototoxic skin reaction by po administration | ChEMBL. | 1732554 |
| No effect dose (functional) | = 30 mg | Phototoxic skin reaction in depilated female CD-1 mice. | ChEMBL. | 7473575 |
| No effect dose (functional) | = 30 mg | Phototoxic skin reaction in depilated female CD-1 mice. | ChEMBL. | 7473575 |
| No effect dose (functional) | = 100 mg kg-1 | Dose which has no effect to induce phototoxic reaction in 50% of mice by probit method. | ChEMBL. | 1732554 |
| No effect dose (functional) | = 100 mg kg-1 | Dose which has no effect to induce phototoxic reaction in 50% of mice by probit method. | ChEMBL. | 1732554 |
| No. of pos rxns (functional) | = 0 | Number of mice which show positive phototoxic reaction. | ChEMBL. | 1732554 |
| PD50 (functional) | = 1.4 mg kg-1 | In vivo efficacy in mouse protection test in E. coli Vogel administered by subcutaneous injection. | ChEMBL. | 1732554 |
| PD50 (functional) | = 1.4 mg kg-1 | In vivo efficacy in mouse protection test in E. coli Vogel administered by subcutaneous injection. | ChEMBL. | 1732554 |
| PD50 (functional) | = 3.4 mg kg-1 | In vivo efficacy (s.c.) against S. pyogenes C-203 in mouse protection test | ChEMBL. | 1732554 |
| PD50 (functional) | = 4.7 mg kg-1 | In vivo efficacy in mouse protection test in E. coli Vogel dose administered orally by gavage. | ChEMBL. | 1732554 |
| PD50 (functional) | = 4.7 mg kg-1 | In vivo efficacy in mouse protection test in E. coli Vogel dose administered orally by gavage. | ChEMBL. | 1732554 |
| PD50 (functional) | = 32 mg kg-1 | In vivo efficacy (orally) against S. pyogenes C-203 in mouse protection test | ChEMBL. | 1732554 |
| PTD50 (ADMET) | = 55 mg | Phototoxic skin reaction in depilated female CD-1 mice | ChEMBL. | 7473575 |
| PTD50 (ADMET) | = 55 mg | Phototoxic skin reaction in depilated female CD-1 mice | ChEMBL. | 7473575 |
| PTD50 (functional) | > 100 mg kg-1 | Dose required to induce phototoxic reaction in 50% of mice by probit method at different dosage forms. | ChEMBL. | 1732554 |
| PTD50 (functional) | > 100 mg kg-1 | Dose required to induce phototoxic reaction in 50% of mice by probit method at different dosage forms. | ChEMBL. | 1732554 |
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: CHEMBL124058
Bibliographic References
3 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.