Detailed information for compound 1128115

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 542.003 | Formula: C26H24ClN3O6S
  • H donors: 0 H acceptors: 5 LogP: 3.2 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@@H](N1SC([C@H](C1=O)N1[C@@H](Cl)[C@@H](C1=O)N1C(=O)c2c(C1=O)cccc2)(C)C)C)OCc1ccccc1
  • InChi: 1S/C26H24ClN3O6S/c1-14(25(35)36-13-15-9-5-4-6-10-15)30-24(34)19(26(2,3)37-30)29-20(27)18(23(29)33)28-21(31)16-11-7-8-12-17(16)22(28)32/h4-12,14,18-20H,13H2,1-3H3/t14-,18-,19-,20+/m0/s1
  • InChiKey: SHUVUOGOCBXUQX-DILOTOHQSA-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
Giardia lamblia NADPH oxidoreductase, putative 0.0166 0.1232 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1232 1
Leishmania major inosine-5-monophosphate dehydrogenase 0.046 1 0.5
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.046 1 1
Trypanosoma brucei GMP reductase 0.046 1 0.5
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.046 1 1
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.046 1 0.5
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.046 1 0.5
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.046 1 1
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.046 1 1
Loa Loa (eye worm) IMP dehydrogenase 1 0.046 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1232 1
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0257 0.3948 0.2085
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0166 0.1232 1
Toxoplasma gondii IMP dehydrogenas 0.046 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1232 1
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1232 1
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1232 1
Giardia lamblia NADPH oxidoreductase, putative 0.0166 0.1232 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1232 1
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.046 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1232 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.046 1 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.046 1 0.5
Onchocerca volvulus Putative GMP reductase 0.0203 0.2354 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1232 1
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.046 1 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.046 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1232 1
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.046 1 0.5
Giardia lamblia NADPH oxidoreductase, putative 0.0166 0.1232 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1232 1
Trypanosoma cruzi GMP reductase 0.046 1 0.5
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0166 0.1232 1
Trypanosoma cruzi GMP reductase 0.046 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1232 1
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.046 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1232 1
Trichomonas vaginalis conserved hypothetical protein 0.0166 0.1232 1
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.046 1 0.5
Leishmania major guanosine monophosphate reductase 0.046 1 0.5
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0166 0.1232 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) > 128 ug ml-1 Antibacterial activity against Escherichia coli ATCC 25922 after overnight incubation by broth microdilution method ChEMBL. 20382539

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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