Detailed information for compound 936602
Basic information
Technical information
- Name: Unnamed compound
- MW: 313.283 | Formula: C16H12FN3O3
-
H donors: 3
H acceptors: 4
LogP: 2.67
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Nc1ccc(cc1)c1nc2c([nH]1)ccc(c2)F)CC(=O)O
- InChi: 1S/C16H12FN3O3/c17-10-3-6-12-13(7-10)20-16(19-12)9-1-4-11(5-2-9)18-14(21)8-15(22)23/h1-7H,8H2,(H,18,21)(H,19,20)(H,22,23)
- InChiKey: ILBAHBJTIYVDFU-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Staphylococcus aureus | DNA gyrase | Starlite/ChEMBL | References |
| Staphylococcus aureus | DNA gyrase subunit B | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Chlamydia trachomatis | DNA gyrase subunit B | 0.0224 | 0.2544 | 0.1521 |
| Toxoplasma gondii | ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein | 0.0114 | 0.0867 | 0.072 |
| Mycobacterium leprae | PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) | 0.0234 | 0.2692 | 0.2599 |
| Chlamydia trachomatis | dihydrofolate reductase | 0.0716 | 1 | 1 |
| Schistosoma mansoni | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0234 | 0.2692 | 0.2479 |
| Giardia lamblia | DNA topoisomerase II | 0.0067 | 0.0159 | 0.5 |
| Toxoplasma gondii | DNA gyrase/topoisomerase IV, A subunit domain-containing protein | 0.0136 | 0.1206 | 0.1138 |
| Mycobacterium ulcerans | DNA gyrase subunit B | 0.0224 | 0.2544 | 0.1521 |
| Plasmodium vivax | DNA gyrase subunit B, putative | 0.0224 | 0.2544 | 0.2789 |
| Trypanosoma brucei | dihydrofolate reductase-thymidylate synthase | 0.061 | 0.8385 | 1 |
| Echinococcus granulosus | thymidylate synthase | 0.0234 | 0.2692 | 0.2479 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.061 | 0.8385 | 1 |
| Brugia malayi | hypothetical protein | 0.0111 | 0.0831 | 0.0563 |
| Plasmodium vivax | DNA gyrase subunit A, putative | 0.0136 | 0.1206 | 0.1138 |
| Echinococcus multilocularis | thymidylate synthase | 0.0234 | 0.2692 | 0.2479 |
| Loa Loa (eye worm) | dihydrofolate reductase | 0.0716 | 1 | 1 |
| Leishmania major | mitochondrial DNA topoisomerase II | 0.0128 | 0.1082 | 0.129 |
| Mycobacterium tuberculosis | DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) | 0.0224 | 0.2544 | 0.1868 |
| Mycobacterium leprae | DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) | 0.0716 | 1 | 1 |
| Treponema pallidum | DNA gyrase, subunit B (gyrB) | 0.0224 | 0.2544 | 1 |
| Wolbachia endosymbiont of Brugia malayi | DNA gyrase, topoisomerase II, B subunit, GyrB | 0.0224 | 0.2544 | 1 |
| Plasmodium falciparum | DNA gyrase subunit B | 0.0224 | 0.2544 | 0.2789 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.061 | 0.8385 | 1 |
| Mycobacterium ulcerans | thymidylate synthase | 0.0234 | 0.2692 | 0.169 |
| Mycobacterium ulcerans | dihydrofolate reductase DfrA | 0.0716 | 1 | 1 |
| Echinococcus multilocularis | dihydrofolate reductase | 0.0716 | 1 | 1 |
| Loa Loa (eye worm) | thymidylate synthase | 0.0234 | 0.2692 | 0.2479 |
| Echinococcus granulosus | dihydrofolate reductase | 0.0716 | 1 | 1 |
| Mycobacterium tuberculosis | Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) | 0.0716 | 1 | 1 |
| Chlamydia trachomatis | DNA gyrase subunit B | 0.0172 | 0.1746 | 0.0614 |
| Schistosoma mansoni | dihydrofolate reductase | 0.0716 | 1 | 1 |
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.0234 | 0.2692 | 0.203 |
| Trypanosoma cruzi | mitochondrial DNA topoisomerase II, putative | 0.0128 | 0.1082 | 0.129 |
| Mycobacterium tuberculosis | DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) | 0.0136 | 0.1206 | 0.041 |
| Brugia malayi | Dihydrofolate reductase | 0.0716 | 1 | 1 |
| Leishmania major | dihydrofolate reductase-thymidylate synthase | 0.061 | 0.8385 | 1 |
| Trypanosoma cruzi | mitochondrial DNA topoisomerase II, putative | 0.0128 | 0.1082 | 0.129 |
| Plasmodium falciparum | DNA gyrase subunit A | 0.0136 | 0.1206 | 0.1138 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.0111 | 0.0831 | 1 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.061 | 0.8385 | 1 |
| Brugia malayi | thymidylate synthase | 0.0234 | 0.2692 | 0.2479 |
| Entamoeba histolytica | DNA topoisomerase II, putative | 0.0075 | 0.0284 | 0.5 |
| Onchocerca volvulus | 0.0234 | 0.2692 | 1 | |
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.061 | 0.8385 | 1 |
| Trypanosoma brucei | DNA topoisomerase ii | 0.0128 | 0.1082 | 0.129 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase, putative | 0.0111 | 0.0831 | 0.099 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 13.43 uM | Inhibition of Staphylococcus aureus DNA gyrase B ATPase activity | ChEMBL. | 25288496 |
| IC50 (binding) | = 16.31 uM | Inhibition of Staphylococcus aureus DNA gyrase-mediated supercoiling of relaxed DNA using pBR 322 as substrate by agarose gel electrophoresis analysis | ChEMBL. | 25288496 |
| Inhibition (ADMET) | = 18.06 % | Cytotoxicity against human HEK293 cells assessed as reduction in cell viability at 100 uM after 72 hrs by MTT assay | ChEMBL. | 25288496 |
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: CHEMBL3344009
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.