Detailed information for compound 1807011
Basic information
Technical information
- Name: Unnamed compound
- MW: 460.425 | Formula: C20H12N8O4S
-
H donors: 1
H acceptors: 8
LogP: 4.1
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: [O-][N+](=O)c1ccc(cc1)c1nnc(n1Nc1sc2c(n1)ccc(c2)[N+](=O)[O-])c1cccnc1
- InChi: 1S/C20H12N8O4S/c29-27(30)14-5-3-12(4-6-14)18-23-24-19(13-2-1-9-21-11-13)26(18)25-20-22-16-8-7-15(28(31)32)10-17(16)33-20/h1-11H,(H,22,25)
- InChiKey: WWOYQQYXBCPNFY-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 |
|---|---|---|---|---|
| Mycobacterium tuberculosis | Probable cytochrome P450 132 Cyp132 | 0.0004 | 0 | 0.5 |
| Mycobacterium tuberculosis | Probable cytochrome P450 124 Cyp124 | 0.0004 | 0 | 0.5 |
| Mycobacterium leprae | Conserved hypothetical protein | 0.0004 | 0 | 0.5 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0012 | 0.8284 | 0.8284 |
| Leishmania major | ABC-thiol transporter | 0.0014 | 1 | 1 |
| Mycobacterium tuberculosis | Cytochrome P450 121 Cyp121 | 0.0004 | 0 | 0.5 |
| Toxoplasma gondii | ABC transporter transmembrane region domain-containing protein | 0.0014 | 1 | 1 |
| Trypanosoma brucei | multidrug resistance-associated protein, putative | 0.0014 | 1 | 1 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0012 | 0.8284 | 0.8284 |
| Entamoeba histolytica | ATP-binding cassette protein, putative | 0.0014 | 1 | 0.5 |
| Mycobacterium tuberculosis | Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) | 0.0004 | 0 | 0.5 |
| Mycobacterium leprae | putative cytochrome p450 | 0.0004 | 0 | 0.5 |
| Brugia malayi | Cytochrome P450 family protein | 0.0012 | 0.8284 | 0.8284 |
| Leishmania major | p-glycoprotein e | 0.0014 | 1 | 1 |
| Giardia lamblia | Multidrug resistance-associated protein 1 | 0.0014 | 1 | 1 |
| Mycobacterium tuberculosis | Possible cytochrome P450 135B1 Cyp135B1 | 0.0004 | 0 | 0.5 |
| Mycobacterium tuberculosis | Probable cytochrome P450 136 Cyp136 | 0.0004 | 0 | 0.5 |
| Mycobacterium tuberculosis | Probable cytochrome P450 141 Cyp141 | 0.0004 | 0 | 0.5 |
| Mycobacterium tuberculosis | Probable cytochrome P450 140 Cyp140 | 0.0004 | 0 | 0.5 |
| Echinococcus granulosus | multidrug resistance associated protein 7 | 0.0014 | 1 | 1 |
| Brugia malayi | multidrug resistance related protein 1 | 0.0014 | 1 | 1 |
| Leishmania major | ATP-binding cassette protein subfamily C, member 5, putative | 0.0014 | 1 | 1 |
| Mycobacterium tuberculosis | Probable cytochrome P450 138 Cyp138 | 0.0004 | 0 | 0.5 |
| Echinococcus multilocularis | multidrug resistance associated protein 1 | 0.0014 | 1 | 1 |
| Mycobacterium tuberculosis | Probable cytochrome P450 monooxygenase 142 Cyp142 | 0.0004 | 0 | 0.5 |
| Giardia lamblia | Multidrug resistance-associated protein 1 | 0.0014 | 1 | 1 |
| Leishmania major | ATP-binding cassette protein subfamily C, member 6, putative | 0.0014 | 1 | 1 |
| Mycobacterium tuberculosis | Possible cytochrome P450 126 Cyp126 | 0.0004 | 0 | 0.5 |
| Echinococcus multilocularis | multidrug resistance associated protein 4 | 0.0011 | 0.6902 | 0.6902 |
| Echinococcus multilocularis | multidrug resistance associated protein 7 | 0.0014 | 1 | 1 |
| Entamoeba histolytica | ATP-binding cassette protein, putative | 0.0014 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0014 | 0.9892 | 0.9892 |
| Mycobacterium tuberculosis | Possible cytochrome P450 135A1 Cyp135A1 | 0.0004 | 0 | 0.5 |
| Trypanosoma cruzi | multidrug resistance protein E, putative | 0.0014 | 1 | 1 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0012 | 0.8284 | 0.8284 |
| Leishmania major | cytochrome p450-like protein | 0.0012 | 0.8284 | 0.8284 |
| Mycobacterium tuberculosis | Probable cytochrome P450 144 Cyp144 | 0.0004 | 0 | 0.5 |
| Trypanosoma cruzi | hypothetical protein | 0.0011 | 0.6902 | 0.6902 |
| Trypanosoma brucei | cytochrome P450, putative | 0.0012 | 0.8284 | 0.8284 |
| Schistosoma mansoni | multidrug resistance protein | 0.0014 | 1 | 1 |
| Leishmania major | ATP-binding cassette protein subfamily C, member 2, putative | 0.0014 | 1 | 1 |
| Loa Loa (eye worm) | multidrug resistance-associated protein | 0.0011 | 0.701 | 0.701 |
| Mycobacterium tuberculosis | Probable cytochrome P450 139 Cyp139 | 0.0004 | 0 | 0.5 |
| Trypanosoma brucei | multidrug resistance protein E | 0.0014 | 1 | 1 |
| Loa Loa (eye worm) | CYP4Cod1 | 0.0012 | 0.8284 | 0.8284 |
| Entamoeba histolytica | hypothetical protein | 0.0014 | 1 | 0.5 |
| Leishmania major | pentamidine resistance protein 1 | 0.0014 | 1 | 1 |
| Entamoeba histolytica | ATP-binding cassette protein, putative | 0.0014 | 1 | 0.5 |
| Trypanosoma brucei | p-glycoprotein | 0.0014 | 1 | 1 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0012 | 0.8284 | 0.8284 |
| Mycobacterium tuberculosis | Probable cytochrome P450 123 Cyp123 | 0.0004 | 0 | 0.5 |
| Entamoeba histolytica | multidrug resistance protein, putative | 0.0014 | 1 | 0.5 |
| Trypanosoma cruzi | multidrug resistance-associated protein, putative | 0.0014 | 1 | 1 |
| Giardia lamblia | MRP-like ABC transporter | 0.0014 | 1 | 1 |
| Mycobacterium tuberculosis | Probable cytochrome P450 137 Cyp137 | 0.0004 | 0 | 0.5 |
| Schistosoma mansoni | multidrug resistance protein | 0.0014 | 1 | 1 |
| Echinococcus granulosus | multidrug resistance associated protein 4 | 0.0011 | 0.6902 | 0.6902 |
| Trypanosoma cruzi | multidrug resistance-associated protein, putative | 0.0014 | 1 | 1 |
| Mycobacterium ulcerans | cytochrome P450 185A4 Cyp185A4 | 0.0012 | 0.8284 | 1 |
| Mycobacterium tuberculosis | Probable cytochrome P450 125 Cyp125 | 0.0004 | 0 | 0.5 |
| Mycobacterium tuberculosis | Probable cytochrome P450 143 Cyp143 | 0.0004 | 0 | 0.5 |
| Giardia lamblia | ABC transporter, putative | 0.0014 | 1 | 1 |
| Schistosoma mansoni | multidrug resistance protein | 0.0014 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0014 | 1 | 1 |
| Mycobacterium tuberculosis | Probable cytochrome P450 130 Cyp130 | 0.0004 | 0 | 0.5 |
| Schistosoma mansoni | multidrug resistance protein | 0.0014 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0014 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0009 | 0.4938 | 0.4938 |
| Echinococcus granulosus | multidrug resistance associated protein 1 | 0.0014 | 1 | 1 |
| Mycobacterium tuberculosis | Probable cytochrome P450 128 Cyp128 | 0.0004 | 0 | 0.5 |
| Leishmania major | ATP-binding cassette protein subfamily C, member 1, putative | 0.0014 | 1 | 1 |
| Trypanosoma brucei | multidrug resistance-associated protein, putative | 0.0014 | 1 | 1 |
| Loa Loa (eye worm) | ABC transporter transmembrane region family protein | 0.0014 | 1 | 1 |
| Entamoeba histolytica | ATP-binding cassette protein, putative | 0.0014 | 1 | 0.5 |
| Brugia malayi | Cytochrome P450 family protein | 0.0012 | 0.8284 | 0.8284 |
| Entamoeba histolytica | ABC transporter, putative | 0.0014 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| CC50 (ADMET) | = 50.8 ug ml-1 | Cytotoxicity against Homo sapiens (human) MT4 cells after 5 days by MTT assay | ChEMBL. | No reference |
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: CHEMBL2282273
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.