Detailed information for compound 155264
Basic information
Technical information
- Name: Unnamed compound
- MW: 836.834 | Formula: C29H25N12NaO9S4
-
H donors: 5
H acceptors: 14
LogP: 1.12
Rotable bonds: 15
Rule of 5 violations (Lipinski): 3 - SMILES: OCc1nn2c(n1)nc(cc2SCC1=C(C(=O)[O-])N2[C@H](SC1)[C@@H](C2=O)NC(=O)/C(=N\OCCSc1nnc(o1)c1ncc(c(c1)O)O)/c1csc(n1)N)C.[Na+]
- InChi: 1S/C29H26N12O9S4.Na/c1-11-4-18(41-28(32-11)34-17(7-42)38-41)52-8-12-9-53-25-20(24(46)40(25)21(12)26(47)48)35-22(45)19(14-10-54-27(30)33-14)39-49-2-3-51-29-37-36-23(50-29)13-5-15(43)16(44)6-31-13;/h4-6,10,20,25,42,44H,2-3,7-9H2,1H3,(H2,30,33)(H,31,43)(H,35,45)(H,47,48);/q;+1/p-1/b39-19-;/t20-,25-;/m1./s1
- InChiKey: KGXQYVVKWDTSAK-PTNCFAOUSA-M
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 |
|---|---|---|---|---|
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.2518 | 0.2142 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0243 | 1 | 1 |
| Toxoplasma gondii | LsmAD domain-containing protein | 0.003 | 0.0478 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.2518 | 0.0339 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0221 | 0.9008 | 0.9008 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.2518 | 0.0339 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.2518 | 0.2142 |
| Trypanosoma brucei | PAB1-binding protein , putative | 0.003 | 0.0478 | 0.5 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.2518 | 0.2142 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0243 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0221 | 0.9008 | 0.8959 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0243 | 1 | 1 |
| Loa Loa (eye worm) | latrophilin receptor protein 2 | 0.007 | 0.2255 | 0.1867 |
| Schistosoma mansoni | hypothetical protein | 0.0151 | 0.5883 | 0.4684 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0243 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0151 | 0.5883 | 0.5676 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0243 | 1 | 1 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.2518 | 0.2518 |
| Loa Loa (eye worm) | hypothetical protein | 0.007 | 0.2255 | 0.1867 |
| Loa Loa (eye worm) | transcription factor SMAD2 | 0.0138 | 0.531 | 0.5075 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.2518 | 0.0339 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.2518 | 0.0339 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.2518 | 0.0339 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0243 | 1 | 1 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.0478 | 0.5 |
| Loa Loa (eye worm) | MH2 domain-containing protein | 0.0138 | 0.531 | 0.5075 |
| Brugia malayi | hypothetical protein | 0.003 | 0.0478 | 0.0478 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0221 | 0.9008 | 0.9008 |
| Brugia malayi | Latrophilin receptor protein 2 | 0.007 | 0.2255 | 0.2255 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.2518 | 0.2518 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.003 | 0.0478 | 0.5 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.2518 | 0.2518 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0151 | 0.5883 | 0.5883 |
| Brugia malayi | calcium-independent alpha-latrotoxin receptor 2, putative | 0.007 | 0.2255 | 0.2255 |
| Brugia malayi | MH2 domain containing protein | 0.0138 | 0.531 | 0.531 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.0478 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.2518 | 0.0339 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.0478 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.2518 | 0.0339 |
| Leishmania major | hypothetical protein, conserved | 0.003 | 0.0478 | 0.5 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0221 | 0.9008 | 0.8959 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0243 | 1 | 1 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.0478 | 0.5 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0243 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| MIC (functional) | < 0.0063 ug ml-1 | In vitro antibacterial activity against Escherichia coli ML4707 | ChEMBL. | No reference |
| MIC (functional) | < 0.0063 ug ml-1 | In vitro antibacterial activity against Escherichia coli ML4707 | ChEMBL. | No reference |
| MIC (functional) | = 0.2 ug ml-1 | In vitro antibacterial activity against Pseudomonas aeruginosa E-2 | ChEMBL. | No reference |
| MIC (functional) | = 0.39 ug ml-1 | In vitro antibacterial activity against Pseudomonas aeruginosa IFO12689 | ChEMBL. | No reference |
| MIC (functional) | = 6.25 ug ml-1 | In vitro antibacterial activity against Staphylococcus aureus Smith | 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: CHEMBL323105
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.