Detailed information for compound 952778

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 547.592 | Formula: C26H28F3N5O3S
  • H donors: 3 H acceptors: 5 LogP: 5.52 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C([C@@H]1CC[C@H](CC1)CNc1nc(NCc2ccccc2)cc(n1)c1ccccc1)NS(=O)(=O)C(F)(F)F
  • InChi: 1S/C26H28F3N5O3S/c27-26(28,29)38(36,37)34-24(35)21-13-11-19(12-14-21)17-31-25-32-22(20-9-5-2-6-10-20)15-23(33-25)30-16-18-7-3-1-4-8-18/h1-10,15,19,21H,11-14,16-17H2,(H,34,35)(H2,30,31,32,33)/t19-,21-
  • InChiKey: UCPFVTBNZFWMBT-XUTJKUGGSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens valosin containing protein Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium yoelii cell division cycle protein 48 homolog Get druggable targets OG5_126926 All targets in OG5_126926
Echinococcus granulosus transitional endoplasmic reticulum atpase Get druggable targets OG5_126926 All targets in OG5_126926
Leishmania donovani Valosin-containing protein, putative Get druggable targets OG5_126926 All targets in OG5_126926
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog Get druggable targets OG5_126926 All targets in OG5_126926
Schistosoma japonicum ko:K01509 adenosinetriphosphatase [EC3.6.1.3], putative Get druggable targets OG5_126926 All targets in OG5_126926
Trypanosoma congolense Valosin-containing protein, putative Get druggable targets OG5_126926 All targets in OG5_126926
Plasmodium berghei cell division cycle protein 48 homologue, putative Get druggable targets OG5_126926 All targets in OG5_126926
Neospora caninum hypothetical protein Get druggable targets OG5_126926 All targets in OG5_126926
Trypanosoma brucei gambiense valosin-containing protein homolog,Transitional endoplasmic reticulum ATPase, putative Get druggable targets OG5_126926 All targets in OG5_126926
Plasmodium vivax cell division cycle protein 48 homologue, putative Get druggable targets OG5_126926 All targets in OG5_126926
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative Get druggable targets OG5_126926 All targets in OG5_126926
Plasmodium knowlesi cell division cycle protein 48 homologue, putative Get druggable targets OG5_126926 All targets in OG5_126926
Mycobacterium ulcerans ATPase Get druggable targets OG5_126926 All targets in OG5_126926
Cryptosporidium parvum CDC48 like AAA ATPase ortholog Get druggable targets OG5_126926 All targets in OG5_126926
Leishmania braziliensis Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog Get druggable targets OG5_126926 All targets in OG5_126926
Babesia bovis cell division control protein 48, putative Get druggable targets OG5_126926 All targets in OG5_126926
Schistosoma mansoni cell division control protein 48 aaa family protein Get druggable targets OG5_126926 All targets in OG5_126926
Cryptosporidium hominis cell division cycle protein 48 Get druggable targets OG5_126926 All targets in OG5_126926
Echinococcus multilocularis transitional endoplasmic reticulum atpase Get druggable targets OG5_126926 All targets in OG5_126926
Trypanosoma cruzi Valosin-containing protein, putative Get druggable targets OG5_126926 All targets in OG5_126926
Candida albicans microsomal protein of CDC48 family of ATPases Get druggable targets OG5_126926 All targets in OG5_126926
Trichomonas vaginalis spermatogenesis associated factor, putative Get druggable targets OG5_126926 All targets in OG5_126926
Toxoplasma gondii transitional endoplasmic reticulum ATPase, putative Get druggable targets OG5_126926 All targets in OG5_126926
Neospora caninum hypothetical protein Get druggable targets OG5_126926 All targets in OG5_126926
Schistosoma mansoni cell division control protein 48 aaa family protein Get druggable targets OG5_126926 All targets in OG5_126926
Leishmania infantum Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog Get druggable targets OG5_126926 All targets in OG5_126926
Giardia lamblia AAA family ATPase Get druggable targets OG5_126926 All targets in OG5_126926
Toxoplasma gondii cell division protein CDC48AP Get druggable targets OG5_126926 All targets in OG5_126926
Babesia bovis cell division cycle protein ATPase, putative Get druggable targets OG5_126926 All targets in OG5_126926
Theileria parva cell division cycle protein 48, putative Get druggable targets OG5_126926 All targets in OG5_126926
Brugia malayi transitional endoplasmic reticulum ATPase TER94, putative Get druggable targets OG5_126926 All targets in OG5_126926
Echinococcus multilocularis transitional endoplasmic reticulum atpase Get druggable targets OG5_126926 All targets in OG5_126926
Loa Loa (eye worm) VCP protein Get druggable targets OG5_126926 All targets in OG5_126926
Schistosoma japonicum Transitional endoplasmic reticulum ATPase homolog 2, putative Get druggable targets OG5_126926 All targets in OG5_126926
Toxoplasma gondii cell division protein CDC48CY Get druggable targets OG5_126926 All targets in OG5_126926
Theileria parva cell division cycle protein 48, putative Get druggable targets OG5_126926 All targets in OG5_126926
Leishmania mexicana Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog Get druggable targets OG5_126926 All targets in OG5_126926
Candida albicans microsomal protein of CDC48 family of ATPases Get druggable targets OG5_126926 All targets in OG5_126926
Schistosoma mansoni cell division control protein 48 aaa family protein Get druggable targets OG5_126926 All targets in OG5_126926
Trypanosoma brucei Valosin-containing protein Get druggable targets OG5_126926 All targets in OG5_126926
Entamoeba histolytica cdc48-like protein, putative Get druggable targets OG5_126926 All targets in OG5_126926
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog Get druggable targets OG5_126926 All targets in OG5_126926
Mycobacterium tuberculosis Putative conserved ATPase Get druggable targets OG5_126926 All targets in OG5_126926
Plasmodium falciparum cell division cycle protein 48 homologue, putative Get druggable targets OG5_126926 All targets in OG5_126926
Plasmodium vivax cell division cycle ATPase, putative Get druggable targets OG5_126926 All targets in OG5_126926
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 transitional endoplasmic reticulum atpase 0.0034 0.4525 1
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.0032 0.416 0.5
Brugia malayi Cytochrome P450 family protein 0.0019 0.1413 0.1088
Loa Loa (eye worm) CYP4Cod1 0.0029 0.3385 0.3134
Loa Loa (eye worm) cytochrome P450 family protein 0.006 1 1
Schistosoma mansoni cytochrome P450 0.0019 0.1413 0.2519
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.3385 0.3134
Brugia malayi cytochrome P450 0.0019 0.1413 0.1088
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.0032 0.416 1
Mycobacterium leprae Conserved hypothetical protein 0.0019 0.1413 0.5
Mycobacterium leprae putative cytochrome p450 0.0019 0.1413 0.5
Trypanosoma brucei cytochrome P450, putative 0.0029 0.3385 0.7177
Mycobacterium tuberculosis Putative conserved ATPase 0.002 0.1677 1
Brugia malayi Cytochrome P450 family protein 0.0029 0.3385 0.3134
Brugia malayi Cytochrome P450 family protein 0.0029 0.3385 0.3134
Giardia lamblia AAA family ATPase 0.002 0.1677 0.5
Echinococcus multilocularis 0.0019 0.1413 0.2519
Loa Loa (eye worm) vesicle-fusing ATPase 0.002 0.1592 0.1273
Loa Loa (eye worm) cytochrome P450 0.0019 0.1413 0.1088
Trypanosoma cruzi Valosin-containing protein, putative 0.0032 0.416 1
Brugia malayi valosin containing protein 0.002 0.1592 0.1273
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0034 0.4525 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0029 0.3385 1
Schistosoma mansoni hypothetical protein 0.0019 0.1413 0.2519
Loa Loa (eye worm) hypothetical protein 0.002 0.1592 0.1273
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.3385 0.3134
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.0032 0.416 1
Brugia malayi vesicle-fusing ATPase 0.002 0.1592 0.1273
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0032 0.416 0.9122
Toxoplasma gondii transitional endoplasmic reticulum ATPase, putative 0.002 0.1677 0.0848
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0034 0.4525 1
Toxoplasma gondii cell division protein CDC48CY 0.0034 0.4525 1
Entamoeba histolytica cdc48-like protein, putative 0.0032 0.416 0.5
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.0034 0.4525 0.5
Trypanosoma brucei Valosin-containing protein 0.0032 0.416 1
Toxoplasma gondii cell division protein CDC48AP 0.002 0.1677 0.0848
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.0032 0.416 0.5
Mycobacterium ulcerans ATPase 0.002 0.1677 0.1338
Trichomonas vaginalis spermatogenesis associated factor, putative 0.0034 0.4525 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0029 0.3385 0.7177
Leishmania major cytochrome p450-like protein 0.0029 0.3385 0.7177
Trypanosoma cruzi cytochrome P450, putative 0.0029 0.3385 0.7177

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.264 uM Inhibition of human full length VCP (2 to 806 residues) expressed in High5 insect cells assessed as reduction in ATPase activity by measuring ADP formation by NADH coupled assay ChEMBL. 25474526

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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