Detailed information for compound 1467192

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 731.73 | Formula: C28H34N7NaO11S2
  • H donors: 7 H acceptors: 11 LogP: -3.15 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 4
  • SMILES: O=C(N[C@H](C(=O)N1CCC[C@H]1C(=O)N)Cc1ccc(cc1)[N+](=O)[O-])CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(cc1)O)N)CSS(=O)(=O)[O-].[Na+]
  • InChi: 1S/C28H35N7O11S2.Na/c29-20(12-16-5-9-19(36)10-6-16)26(39)33-22(15-47-48(44,45)46)27(40)31-14-24(37)32-21(13-17-3-7-18(8-4-17)35(42)43)28(41)34-11-1-2-23(34)25(30)38;/h3-10,20-23,36H,1-2,11-15,29H2,(H2,30,38)(H,31,40)(H,32,37)(H,33,39)(H,44,45,46);/q;+1/p-1/t20-,21-,22-,23-;/m0./s1
  • InChiKey: MFLSOUOMMZTHAU-JSEXCYGQSA-M  


Substructure search Similarity search

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
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1118 1 0.5
Brugia malayi Trypsin family protein 0.0737 0.5207 0.8793
Loa Loa (eye worm) hypothetical protein 0.0737 0.5207 0.8793
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1118 1 1
Echinococcus multilocularis thymidylate synthase 0.0794 0.5922 1
Mycobacterium ulcerans thymidylate synthase 0.0794 0.5922 1
Mycobacterium tuberculosis Hypothetical protein 0.0378 0.068 0.1148
Brugia malayi thymidylate synthase 0.0794 0.5922 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0737 0.5207 0.8793
Onchocerca volvulus 0.0737 0.5207 0.6031
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1118 1 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0794 0.5922 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1118 1 0.5
Echinococcus granulosus thymidylate synthase 0.0794 0.5922 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0794 0.5922 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0794 0.5922 1
Trichomonas vaginalis conserved hypothetical protein 0.0378 0.068 0.5
Loa Loa (eye worm) hypothetical protein 0.0737 0.5207 0.8793
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1118 1 0.5
Chlamydia trachomatis dihydrofolate reductase 0.0324 0 0.5
Loa Loa (eye worm) thymidylate synthase 0.0794 0.5922 1
Brugia malayi hypothetical protein 0.0378 0.068 0.1148
Onchocerca volvulus 0.0794 0.5922 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0737 0.5207 0.8793
Schistosoma mansoni amine GPCR 0.0333 0.0116 0.0196

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 0.4 mg kg-1 In vivo inhibition of phenyl-1,4-benzoquinone(PBQ) -induced writhing in mice (sc) ChEMBL. 3361582
ED50 (functional) = 0.5 mg kg-1 In vivo inhibition of Acetic acid-induced writhing in mice (sc) ChEMBL. 3361582
ED50 (functional) = 9.7 mg kg-1 Effective dose of the compound was measured in hot plate test. ChEMBL. 3361582

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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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