Detailed information for compound 72727
Basic information
Technical information
- Name: Unnamed compound
- MW: 371.344 | Formula: C18H17N3O6
-
H donors: 3
H acceptors: 5
LogP: 0.45
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: OC[C@@H]1O[C@@H](C[C@@H]1O)n1cc(c2onc(c2)c2ccccc2)c(=O)[nH]c1=O
- InChi: 1S/C18H17N3O6/c22-9-15-13(23)7-16(26-15)21-8-11(17(24)19-18(21)25)14-6-12(20-27-14)10-4-2-1-3-5-10/h1-6,8,13,15-16,22-23H,7,9H2,(H,19,24,25)/t13-,15-,16-/m1/s1
- InChiKey: OMVJZCCMNRCBRW-FVQBIDKESA-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 |
|---|---|---|---|---|
| Mycobacterium leprae | NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) | 0.0361 | 1 | 1 |
| Plasmodium vivax | enoyl-acyl carrier protein reductase | 0.0361 | 1 | 1 |
| Onchocerca volvulus | 0.0024 | 0 | 0.5 | |
| Plasmodium falciparum | enoyl-acyl carrier reductase | 0.0361 | 1 | 1 |
| Mycobacterium tuberculosis | NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) | 0.0361 | 1 | 1 |
| Trichomonas vaginalis | hypothetical protein | 0.0361 | 1 | 0.5 |
| Trypanosoma cruzi | oxidoreductase-like protein, putative | 0.0024 | 0 | 0.5 |
| Onchocerca volvulus | 0.0024 | 0 | 0.5 | |
| Entamoeba histolytica | 3-oxoacyl-(acyl-carrier protein) reductase, putative | 0.0024 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0024 | 0 | 0.5 |
| Leishmania major | dehydrogenase/oxidoreductase-like protein | 0.0024 | 0 | 0.5 |
| Echinococcus granulosus | 3 oxoacyl acyl carrier protein reductase | 0.0024 | 0 | 0.5 |
| Echinococcus multilocularis | 3 oxoacyl acyl carrier protein reductase | 0.0024 | 0 | 0.5 |
| Schistosoma mansoni | 3-oxoacyl-[ACP] reductase | 0.0024 | 0 | 0.5 |
| Toxoplasma gondii | enoyl-acyl carrier reductase ENR | 0.0361 | 1 | 1 |
| Schistosoma mansoni | dihydropteridine reductase | 0.0024 | 0 | 0.5 |
| Brugia malayi | oxidoreductase, short chain dehydrogenase/reductase family protein | 0.0024 | 0 | 0.5 |
| Loa Loa (eye worm) | 3-hydroxyacyl-CoA dehydrogenase type II | 0.0024 | 0 | 0.5 |
| Trypanosoma cruzi | beta-ketoacyl-ACP reductase | 0.0024 | 0 | 0.5 |
| Trypanosoma brucei | pteridine reductase 1 | 0.0024 | 0 | 0.5 |
| Brugia malayi | oxidoreductase, short chain dehydrogenase/reductase family protein | 0.0024 | 0 | 0.5 |
| Trypanosoma cruzi | beta-ketoacyl-ACP reductase | 0.0024 | 0 | 0.5 |
| Loa Loa (eye worm) | oxidoreductase | 0.0024 | 0 | 0.5 |
| Leishmania major | dehydrogenase/oxidoreductase-like protein | 0.0024 | 0 | 0.5 |
| Mycobacterium ulcerans | enoyl-(acyl carrier protein) reductase | 0.0361 | 1 | 1 |
| Leishmania major | 3-oxoacyl-ACP reductase, putative | 0.0024 | 0 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | enoyl-ACP reductase | 0.0361 | 1 | 1 |
| Leishmania major | oxidoreductase-like protein | 0.0024 | 0 | 0.5 |
| Trypanosoma brucei | oxidoreductase-like protein | 0.0024 | 0 | 0.5 |
| Trypanosoma brucei | beta-ketoacyl-ACP reductase | 0.0024 | 0 | 0.5 |
| Loa Loa (eye worm) | retinol dehydrogenase 12 | 0.0024 | 0 | 0.5 |
| Leishmania major | pteridine reductase 1 | 0.0024 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| MIC (functional) | = 25 ug ml-1 | Minimum inhibitory concentration required to reduce virus induced plaque formation in HEL cell culture of virus CMV (Davis) was measured | ChEMBL. | 2061920 |
| MIC (functional) | = 25 ug ml-1 | Minimum inhibitory concentration required to reduce virus induced plaque formation in HEL cell culture of virus CMV (AD169) was measured | ChEMBL. | 2061920 |
| MIC (functional) | = 38 ug ml-1 | Minimum inhibitory concentration required to reduce virus induced plaque formation in HEL cell culture of virus VZS (OKA) was measured | ChEMBL. | 2061920 |
| MIC (functional) | > 40 ug ml-1 | Minimum inhibitory concentration required to reduce virus induced cytopathicity in embryonic skin muscle (E6SM) cell culture of virus HSV-1 (KOS) was measured | ChEMBL. | 2061920 |
| MIC (functional) | > 40 ug ml-1 | Minimum inhibitory concentration required to reduce virus induced cytopathicity in embryonic skin muscle (E6SM) cell culture of virus HSV-1( F) was measured | ChEMBL. | 2061920 |
| MIC (functional) | > 40 ug ml-1 | Minimum inhibitory concentration required to reduce virus induced cytopathicity in embryonic skin muscle (E6SM) cell culture of virus HSV-1 (Mc Intyre) was measured | ChEMBL. | 2061920 |
| MIC (functional) | > 40 ug ml-1 | Minimum inhibitory concentration required to reduce virus induced cytopathicity in embryonic skin muscle (E6SM) cell culture of virus HSV-2 (G) was measured | ChEMBL. | 2061920 |
| MIC (functional) | > 40 ug ml-1 | Minimum inhibitory concentration required to reduce virus induced cytopathicity in embryonic skin muscle (E6SM) cell culture of virus HSV-2 (196) was measured. | ChEMBL. | 2061920 |
| MIC (functional) | > 40 ug ml-1 | Minimum inhibitory concentration required to reduce virus induced cytopathicity in embryonic skin muscle (E6SM) cell culture of virus HSV-2 (Lyons) was measured. | ChEMBL. | 2061920 |
| MIC (functional) | > 40 ug ml-1 | Minimum inhibitory concentration required to reduce virus induced cytopathicity in embryonic skin muscle (E6SM) cell culture of virus TK- HSV-1 (B2006) was measured | ChEMBL. | 2061920 |
| MIC (functional) | > 40 ug ml-1 | Minimum inhibitory concentration required to reduce virus induced cytopathicity in embryonic skin muscle (E6SM) cell culture of virus TK- HSV-1 (VMW1837) was measured | ChEMBL. | 2061920 |
| MIC (functional) | > 40 ug ml-1 | Minimum inhibitory concentration required to reduce virus induced cytopathicity in embryonic skin muscle (E6SM) cell culture of virus VSV was measured | ChEMBL. | 2061920 |
| MIC (functional) | > 40 ug ml-1 | Minimum inhibitory concentration required to reduce virus induced cytopathicity in embryonic skin muscle (E6SM) cell culture of virus VV was measured | ChEMBL. | 2061920 |
| MIC (functional) | > 40 ug ml-1 | minimum inhibitory concentration required to cause a microscopically detectable change in normal cell morphology | ChEMBL. | 2061920 |
| MIC (functional) | = 61 ug ml-1 | Minimum inhibitory concentration required to reduce virus induced plaque formation in HEL cell culture of virus TK- VZV (07-1) was measured | ChEMBL. | 2061920 |
| MIC (functional) | = 73 ug ml-1 | minimum inhibitory concentration required to reduce virus induced plaque formationin HEL cell culture of virus VZS (YS) was measured. | ChEMBL. | 2061920 |
| MIC (functional) | > 100 ug ml-1 | Minimum concentration required to reduce virus induced plaque formation in HEL cell culture of virus TK- VZV (YS-R) was measured | ChEMBL. | 2061920 |
| MIC (functional) | > 200 ug ml-1 | Compound was evaluated in vitro for antiviral activity and cytotoxicity, and minimum inhibitory concentration required to reduce cell growth by 50% in HEL cell culture | ChEMBL. | 2061920 |
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: 176634
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.