Detailed information for compound 66115

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.475 | Formula: C20H34N3O5P
  • H donors: 4 H acceptors: 4 LogP: 2.15 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(P(=O)O)NC(C(=O)N[C@H](C(=O)NC)Cc1ccc(cc1)OC)CC(C)C
  • InChi: 1S/C20H34N3O5P/c1-6-18(29(26)27)22-16(11-13(2)3)20(25)23-17(19(24)21-4)12-14-7-9-15(28-5)10-8-14/h7-10,13,16-18,22,29H,6,11-12H2,1-5H3,(H,21,24)(H,23,25)(H,26,27)/t16?,17-,18?/m0/s1
  • InChiKey: PVTPKXMAKXRUSO-ADKAHSJRSA-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
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0254 0.322 1
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0254 0.322 1
Schistosoma mansoni hypothetical protein 0.0164 0.1757 0.1651
Mycobacterium leprae Probable bifunctional purine biosynthesis protein PurH : phosphoribosylaminoimidazolecarboxamide formyltransferase (aicar transf 0.0257 0.3272 0.5
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0163 0.1735 0.5197
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0163 0.1735 0.5197
Echinococcus multilocularis carbonic anhydrase 0.0163 0.1735 0.1628
Schistosoma mansoni carbonic anhydrase-related 0.0163 0.1735 0.1628
Loa Loa (eye worm) hypothetical protein 0.0163 0.1735 0.5388
Echinococcus granulosus carbonic anhydrase 0.0163 0.1735 0.1628
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0254 0.322 0.3132
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0163 0.1735 0.5388
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0163 0.1735 0.5197
Loa Loa (eye worm) hypothetical protein 0.0163 0.1735 0.5388
Schistosoma mansoni microtubule-associated protein tau 0.0669 1 1
Mycobacterium tuberculosis Probable bifunctional purine biosynthesis protein PurH: phosphoribosylaminoimidazolecarboxamide formyltransferase (AICAR transfo 0.0257 0.3272 1
Echinococcus multilocularis carbonic anhydrase II 0.0254 0.322 0.3132
Wolbachia endosymbiont of Brugia malayi AICAR transformylase/IMP cyclohydrolase PurH 0.0257 0.3272 0.5
Mycobacterium ulcerans bifunctional phosphoribosylaminoimidazolecarboxamide formyltransferase/IMP cyclohydrolase 0.0257 0.3272 1
Toxoplasma gondii hypothetical protein 0.0163 0.1735 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0669 1 1
Echinococcus granulosus carbonic anhydrase 0.0163 0.1735 0.1628
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0254 0.322 0.5
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0163 0.1735 0.5197
Loa Loa (eye worm) carbonic anhydrase 3 0.0254 0.322 1
Schistosoma mansoni carbonic anhydrase-related 0.0163 0.1735 0.1628
Echinococcus multilocularis geminin 0.0164 0.1757 0.1651
Echinococcus multilocularis carbonic anhydrase 0.0163 0.1735 0.1628
Schistosoma mansoni carbonic anhydrase-related 0.0163 0.1735 0.1628
Echinococcus multilocularis carbonic anhydrase 0.0163 0.1735 0.1628
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0254 0.322 1
Schistosoma mansoni carbonic anhydrase 0.0163 0.1735 0.1628
Schistosoma mansoni hypothetical protein 0.0163 0.1735 0.1628
Echinococcus granulosus carbonic anhydrase II 0.0254 0.322 0.3132
Brugia malayi Carbonic anhydrase like protein 2 precursor 0.0163 0.1735 0.5197
Plasmodium falciparum carbonic anhydrase 0.0163 0.1735 0.5
Schistosoma mansoni hypothetical protein 0.0164 0.1757 0.1651
Trypanosoma brucei carbonic anhydrase-like protein 0.0254 0.322 0.5
Loa Loa (eye worm) hypothetical protein 0.0163 0.1735 0.5388
Echinococcus granulosus carbonic anhydrase 0.0163 0.1735 0.1628
Echinococcus granulosus geminin 0.0164 0.1757 0.1651
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0254 0.322 0.5
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0254 0.322 0.3132
Leishmania major carbonic anhydrase-like protein 0.0254 0.322 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 100 uM Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase ChEMBL. 8289190
IC50 (binding) > 100 uM Inhibition of degradation of radiolabeled rat skin type I collagen by semipurified human lung fibroblast collagenase ChEMBL. 8289190

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

1 literature reference was collected for this gene.

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