Detailed information for compound 990397

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 300.263 | Formula: C16H12O6
  • H donors: 4 H acceptors: 5 LogP: 1.88 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)C1=C(O)C(=O)OC1c1cc(O)cc(c1)O
  • InChi: 1S/C16H12O6/c17-10-3-1-8(2-4-10)13-14(20)16(21)22-15(13)9-5-11(18)7-12(19)6-9/h1-7,15,17-20H
  • InChiKey: BRTMYSZAYPNQEA-UHFFFAOYSA-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 calpain A 0.0111 0.2282 0.2282
Echinococcus granulosus cathepsin b 0.0133 0.3015 0.3015
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0044 0.0132 0.5
Echinococcus multilocularis cathepsin b 0.0133 0.3015 0.3015
Echinococcus granulosus Dipeptidyl peptidase 9 0.0118 0.2507 0.2507
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0111 0.2282 0.2282
Loa Loa (eye worm) hypothetical protein 0.0094 0.174 0.174
Brugia malayi prolyl oligopeptidase family protein 0.0118 0.2507 0.2507
Loa Loa (eye worm) prolyl oligopeptidase 0.035 1 1
Brugia malayi cathepsin B-like cysteine proteinase 0.0133 0.3015 0.3015
Plasmodium vivax calpain, putative 0.004 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0106 0.2127 0.2127
Brugia malayi calpain family protein 1 0.0106 0.2127 0.2127
Loa Loa (eye worm) cathepsin B 0.0044 0.0132 0.0132
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0111 0.2282 0.2282
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0133 0.3015 0.3015
Loa Loa (eye worm) hypothetical protein 0.0078 0.1226 0.1226
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.0111 0.2282 0.2282
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0133 0.3015 1
Loa Loa (eye worm) calpain family protein 1 0.0078 0.1226 0.1226
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0044 0.0132 0.0437
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0044 0.0132 0.0132
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0106 0.2127 0.2127
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0044 0.0132 0.0526
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0133 0.3015 0.3015
Giardia lamblia Cathepsin B precursor 0.0044 0.0132 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0133 0.3015 0.3015
Echinococcus multilocularis calpain family protein 1, d 0.0078 0.1226 0.1226
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.035 1 1
Giardia lamblia Cathepsin B precursor 0.0044 0.0132 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.1612 0.1612
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0111 0.2282 0.2282
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.035 1 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0118 0.2507 0.8314
Echinococcus multilocularis calpain A 0.0111 0.2282 0.2282
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0118 0.2507 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0118 0.2507 1
Echinococcus granulosus cathepsin b 0.0133 0.3015 0.3015
Echinococcus multilocularis cathepsin b 0.0133 0.3015 0.3015
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.035 1 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.035 1 1
Loa Loa (eye worm) hypothetical protein 0.0133 0.3015 0.3015
Loa Loa (eye worm) calpain family protein 1 0.0106 0.2127 0.2127
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0133 0.3015 0.3015
Brugia malayi hypothetical protein 0.009 0.1612 0.1612
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0118 0.2507 1
Trypanosoma brucei cysteine peptidase C (CPC) 0.0044 0.0132 0.0526
Giardia lamblia Cathepsin B precursor 0.0044 0.0132 0.5
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0118 0.2507 0.2507
Brugia malayi calpain family protein 1 0.0106 0.2127 0.2127
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0118 0.2507 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0839 0.0839
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0118 0.2507 0.8314
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0118 0.2507 0.2507

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 0 % Inhibition of 5LOX in human whole blood assessed as inhibition of calcium ionophore A-stimulated 5-HETE production at 10 uM ChEMBL. 17937972
Activity (binding) = 11.6 % Inhibition of 5LOX in human whole blood assessed as inhibition of calcium ionophore A-stimulated 5-HETE production at 100 uM ChEMBL. 17937972
IC50 (binding) = 22 uM Inhibition of HIV1 integrase ChEMBL. 17937972
Inhibition (functional) = 39 % Antiproliferative activity against human PC3 cells at 10 uM after 72 hrs by MTT assay ChEMBL. 17937972

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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