Detailed information for compound 73731

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 440.532 | Formula: C25H32N2O5
  • H donors: 3 H acceptors: 4 LogP: 3.56 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)[C@H](Cc1ccc(cc1)OC)NC(=O)[C@@H](C[C@@H](C(=O)O)C)CCc1ccccc1
  • InChi: 1S/C25H32N2O5/c1-17(25(30)31)15-20(12-9-18-7-5-4-6-8-18)23(28)27-22(24(29)26-2)16-19-10-13-21(32-3)14-11-19/h4-8,10-11,13-14,17,20,22H,9,12,15-16H2,1-3H3,(H,26,29)(H,27,28)(H,30,31)/t17-,20+,22-/m0/s1
  • InChiKey: DVQPRCBYYWFDFC-WEYGHZABSA-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
Echinococcus granulosus carbonic anhydrase II 0.02 0.5691 0.5691
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.022 0.6949 0.5
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.02 0.5691 0.8189
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.02 0.5691 0.8189
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.022 0.6949 1
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.022 0.6949 0.6949
Echinococcus multilocularis carbonic anhydrase II 0.02 0.5691 0.5691
Trypanosoma brucei GMP reductase 0.022 0.6949 1
Leishmania major inosine-5-monophosphate dehydrogenase 0.022 0.6949 1
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.022 0.6949 0.6949
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.022 0.6949 1
Leishmania major guanosine monophosphate reductase 0.022 0.6949 1
Trypanosoma cruzi GMP reductase 0.022 0.6949 1
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.022 0.6949 1
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.022 0.6949 0.5
Toxoplasma gondii IMP dehydrogenas 0.022 0.6949 1
Schistosoma mansoni tyrosine kinase 0.0257 0.9268 0.9268
Loa Loa (eye worm) IMP dehydrogenase 1 0.022 0.6949 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.022 0.6949 1
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.022 0.6949 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.02 0.5691 0.5691
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.022 0.6949 1
Trypanosoma cruzi GMP reductase 0.022 0.6949 1
Brugia malayi Putative carbonic anhydrase 5 precursor 0.02 0.5691 0.8189
Loa Loa (eye worm) carbonic anhydrase 3 0.02 0.5691 0.8189
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.022 0.6949 1
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.022 0.6949 0.5
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.022 0.6949 0.6949
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.022 0.6949 1
Schistosoma mansoni tyrosine kinase 0.0269 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.02 0.5691 0.5691
Echinococcus multilocularis tyrosine protein kinase shark 0.0269 1 1
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.022 0.6949 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 55000 nM Inhibition of Matrix metalloproteinase-3 by MCA peptide assay ChEMBL. No reference
IC50 (binding) = 55000 nM Inhibition of Matrix metalloproteinase-3 by MCA peptide 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.

External resources for this compound

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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