Detailed information for compound 1636707

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 338.332 | Formula: C15H14O7S
  • H donors: 3 H acceptors: 5 LogP: 1.67 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@]1(O)[C@H](O)[C@H](C)Sc2c1c(=O)c1c(o2)cccc1O
  • InChi: 1S/C15H14O7S/c1-6-12(18)15(20,14(19)21-2)10-11(17)9-7(16)4-3-5-8(9)22-13(10)23-6/h3-6,12,16,18,20H,1-2H3/t6-,12+,15+/m0/s1
  • InChiKey: BPLWVCBQPIGTLA-FXICSDJMSA-N  

Network

Hover on a compound node to display the structore

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
Trichomonas vaginalis conserved hypothetical protein 0.0249 0.436 0.5
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0249 0.436 0.4247
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0534 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0265 0.4685 0.2185
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.0546 0.0546
Onchocerca volvulus Glutaminyl cyclase homolog 0.0534 1 1
Loa Loa (eye worm) leucyl aminopeptidase 0.0249 0.436 0.436
Schistosoma mansoni hypothetical protein 0.0054 0.0511 0.032
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0534 1 1
Leishmania major hypothetical protein, conserved 0.0249 0.436 1
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0249 0.436 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0197 0.0197
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0054 0.0511 0.0511
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0249 0.436 0.1707
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0 0.5
Onchocerca volvulus Fxna peptidase homolog 0.0249 0.436 0.4056
Trypanosoma cruzi glutaminyl cyclase, putative 0.0249 0.436 1
Echinococcus granulosus tumor protein p63 0.0379 0.6934 0.5492
Brugia malayi leucyl aminopeptidase 0.0249 0.436 0.436
Loa Loa (eye worm) hypothetical protein 0.0534 1 1
Onchocerca volvulus Fxna peptidase homolog 0.0249 0.436 0.4056
Schistosoma mansoni cellular tumor antigen P53 0.0055 0.0538 0.0348
Brugia malayi hypothetical protein 0.0265 0.4685 0.4685
Trichomonas vaginalis conserved hypothetical protein 0.0249 0.436 0.5
Loa Loa (eye worm) hypothetical protein 0.0055 0.0538 0.0538
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0249 0.436 0.1707
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0249 0.436 0.5
Onchocerca volvulus 0.0249 0.436 0.4056
Schistosoma mansoni Fxna peptidase (M28 family) 0.0249 0.436 0.4247
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0249 0.436 0.4247
Mycobacterium tuberculosis Conserved protein 0.0249 0.436 0.5
Toxoplasma gondii peptidase, M28 family protein 0.0249 0.436 1
Leishmania major glutaminyl cyclase, putative 0.0249 0.436 1
Loa Loa (eye worm) hypothetical protein 0.0265 0.4685 0.4685
Loa Loa (eye worm) hypothetical protein 0.0249 0.436 0.436
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.0546 0.0546
Brugia malayi FXNA 0.0249 0.436 0.436
Loa Loa (eye worm) hypothetical protein 0.0249 0.436 0.436
Schistosoma mansoni survival motor neuron protein 0.0054 0.0511 0.032
Trichomonas vaginalis conserved hypothetical protein 0.0249 0.436 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.0546 0.0546
Loa Loa (eye worm) hypothetical protein 0.0038 0.0197 0.0197
Echinococcus multilocularis survival motor neuron protein 1 0.0265 0.4685 0.2185
Loa Loa (eye worm) hypothetical protein 0.0249 0.436 0.436
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0249 0.436 0.1707
Trypanosoma brucei glutaminyl cyclase, putative 0.0249 0.436 1
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0249 0.436 0.1707
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0249 0.436 0.1707
Loa Loa (eye worm) hypothetical protein 0.0249 0.436 0.436
Mycobacterium ulcerans hypothetical protein 0.0249 0.436 0.5
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0534 1 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0546 0.0546
Onchocerca volvulus 0.0055 0.0538 0.0029
Plasmodium vivax ataxin-2 like protein, putative 0.0028 0 0.5
Brugia malayi nicalin 0.0249 0.436 0.436
Schistosoma mansoni hypothetical protein 0.019 0.3198 0.3062
Onchocerca volvulus Fxna peptidase homolog 0.0249 0.436 0.4056
Trypanosoma cruzi glutaminyl cyclase, putative 0.0249 0.436 1
Echinococcus multilocularis tumor protein p63 0.0379 0.6934 0.5492
Schistosoma mansoni hypothetical protein 0.019 0.3198 0.3062
Schistosoma mansoni nicalin (M28 family) 0.0249 0.436 0.4247
Plasmodium falciparum ataxin-2 like protein, putative 0.0028 0 0.5
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0249 0.436 0.5
Toxoplasma gondii hypothetical protein 0.0249 0.436 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 8.34 uM Cytotoxicity against human A549 cells after 48 hrs by MTS assay ChEMBL. 22324636
IC50 (functional) = 25.52 uM Cytotoxicity against human HeLa cells after 48 hrs by MTS assay ChEMBL. 22324636

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22324636

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.