Detailed information for compound 57884

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 568.792 | Formula: C27H44N4O5S2
  • H donors: 3 H acceptors: 5 LogP: 4.68 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@@H]1CC[C@]2([C@@H](C1)C[C@H](C1[C@H]2CC[C@]2([C@H]1CC[C@H]2[C@H](CCC(=O)/N=c/1\sc(nn1C)S(=O)(=O)N)C)C)O)C
  • InChi: 1S/C27H44N4O5S2/c1-15(5-8-22(34)29-24-31(4)30-25(37-24)38(28,35)36)18-6-7-19-23-20(10-12-27(18,19)3)26(2)11-9-17(32)13-16(26)14-21(23)33/h15-21,23,32-33H,5-14H2,1-4H3,(H2,28,35,36)/b29-24-/t15-,16+,17-,18-,19+,20+,21+,23?,26+,27-/m1/s1
  • InChiKey: RKOMXGLUQRAPQU-WHILXRIFSA-N  


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
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0771 1 1
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.032 0.1906 0.1906
Onchocerca volvulus Putative GMP reductase 0.032 0.1906 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0405 0.3422 0.0954
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0725 0.9178 0.8869
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0771 1 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0771 1 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0771 1 1
Leishmania major inosine-5-monophosphate dehydrogenase 0.0771 1 1
Loa Loa (eye worm) GMP reductase 0.032 0.1906 0.1906
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.032 0.1906 0.1906
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0725 0.9178 0.5
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0771 1 1
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0771 1 1
Brugia malayi GMP reductase 0.032 0.1906 0.1906
Loa Loa (eye worm) IMP dehydrogenase 1 0.0771 1 1
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0771 1 1
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0771 1 1
Leishmania major guanosine monophosphate reductase 0.0771 1 1
Trypanosoma cruzi GMP reductase 0.0771 1 1
Trypanosoma brucei GMP reductase 0.0771 1 1
Trypanosoma cruzi GMP reductase 0.0771 1 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0771 1 1
Toxoplasma gondii IMP dehydrogenas 0.0771 1 0.5
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0725 0.9178 0.5
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0771 1 1
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0771 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2 nM Inhibitory activity against human recombinant carbonic anhydrase II (CA2) ChEMBL. 12039560
Ki (binding) = 17 nM Inhibitory activity against bovine carbonic anhydrase IV (CA4), obtained from bovine lung microsomes ChEMBL. 12039560
Ki (binding) = 54 nM Inhibitory activity against human recombinant carbonic anhydrase I (CA1) ChEMBL. 12039560

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

1 literature reference was collected for this gene.

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