Detailed information for compound 1796160

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 440.083 | Formula: C17H12Br2O4
  • H donors: 0 H acceptors: 2 LogP: 4.26 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2C(=O)c3ccccc3C(=O)c2c(c1C(Br)Br)OC
  • InChi: 1S/C17H12Br2O4/c1-22-11-7-10-12(16(23-2)13(11)17(18)19)15(21)9-6-4-3-5-8(9)14(10)20/h3-7,17H,1-2H3
  • InChiKey: DZZHCWHSPZSGIU-UHFFFAOYSA-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
Echinococcus granulosus contactin 0.0173 0.3674 0.3674
Brugia malayi Immunoglobulin I-set domain containing protein 0.0173 0.3674 0.5823
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0139 0.1612 0.2554
Onchocerca volvulus 0.0139 0.1612 0.5
Schistosoma mansoni cell adhesion molecule 0.0173 0.3674 0.4388
Brugia malayi hypothetical protein 0.0216 0.631 1
Schistosoma mansoni myosin-binding protein-related 0.0139 0.1612 0.1925
Schistosoma mansoni hypothetical protein 0.0139 0.1612 0.1925
Loa Loa (eye worm) TK/KIN16 protein kinase 0.017 0.3517 0.5573
Schistosoma mansoni nephrin 0.0173 0.3674 0.4388
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0208 0.5836 0.6971
Schistosoma mansoni neuroglian 0.0173 0.3674 0.4388
Onchocerca volvulus 0.0139 0.1612 0.5
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0146 0.2046 0.3243
Onchocerca volvulus 0.0139 0.1612 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0208 0.5836 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.0208 0.5836 0.5
Echinococcus granulosus titin 0.0139 0.1612 0.1612
Echinococcus multilocularis transfer RNA-Phe 0.0139 0.1612 0.1612
Echinococcus multilocularis carbonic anhydrase II 0.0208 0.5836 0.5836
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0146 0.2006 0.2006
Echinococcus granulosus neuroglian 0.013 0.106 0.106
Echinococcus multilocularis roundabout 2 0.0173 0.3674 0.3674
Brugia malayi protein unc-22 0.0139 0.1612 0.2554
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0173 0.3674 0.4388
Brugia malayi Immunoglobulin I-set domain containing protein 0.0216 0.631 1
Echinococcus granulosus titin 0.0139 0.1612 0.1612
Echinococcus multilocularis neuroglian 0.0173 0.3674 0.3674
Loa Loa (eye worm) hypothetical protein 0.0164 0.3122 0.4948
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0146 0.2006 0.2006
Echinococcus multilocularis roundabout 2 0.0173 0.3674 0.3674
Schistosoma mansoni cell adhesion molecule 0.025 0.8372 1
Loa Loa (eye worm) projectin 0.0139 0.1612 0.2554
Brugia malayi Fibronectin type III domain containing protein 0.0216 0.631 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0139 0.1612 0.2554
Brugia malayi Immunoglobulin I-set domain containing protein 0.0139 0.1612 0.2554
Loa Loa (eye worm) hypothetical protein 0.0216 0.631 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0173 0.3674 0.5823
Brugia malayi Immunoglobulin I-set domain containing protein 0.0139 0.1612 0.2554
Loa Loa (eye worm) hypothetical protein 0.0164 0.3122 0.4948
Schistosoma mansoni titin 0.0139 0.1612 0.1925
Echinococcus multilocularis roundabout 2 0.0276 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0139 0.1612 0.2554
Brugia malayi Immunoglobulin I-set domain containing protein 0.0139 0.1612 0.2554
Brugia malayi Immunoglobulin I-set domain containing protein 0.0146 0.2046 0.3243
Brugia malayi Immunoglobulin I-set domain containing protein 0.0173 0.3674 0.5823
Brugia malayi Eukaryotic-type carbonic anhydrase family protein 0.0208 0.5836 0.9249
Brugia malayi Putative carbonic anhydrase 5 precursor 0.0208 0.5836 0.9249
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0173 0.3674 0.3674
Leishmania major carbonic anhydrase-like protein 0.0208 0.5836 0.5
Echinococcus multilocularis titin 0.0139 0.1612 0.1612
Echinococcus granulosus nephrin 0.0139 0.1612 0.1612
Echinococcus granulosus roundabout 2 0.0173 0.3674 0.3674
Schistosoma mansoni titin 0.0139 0.1612 0.1925
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0173 0.3674 0.3674
Loa Loa (eye worm) carbonic anhydrase 3 0.0208 0.5836 0.9249
Schistosoma mansoni cell adhesion molecule 0.0173 0.3674 0.4388
Brugia malayi Immunoglobulin I-set domain containing protein 0.0139 0.1612 0.2554
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0173 0.3674 0.3674
Loa Loa (eye worm) CAMK protein kinase 0.0139 0.1612 0.2554
Loa Loa (eye worm) hypothetical protein 0.0139 0.1612 0.2554
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0139 0.1612 0.2554
Brugia malayi Immunoglobulin I-set domain containing protein 0.017 0.3517 0.5573
Echinococcus granulosus neuroglian 0.0173 0.3674 0.3674
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.0146 0.2046 0.2046
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0137 0.1494 0.1494
Echinococcus multilocularis neuroglian 0.013 0.106 0.106
Schistosoma mansoni ephrin receptor 0.0146 0.2006 0.2396
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0139 0.1612 0.1612
Loa Loa (eye worm) hypothetical protein 0.0216 0.631 1
Echinococcus granulosus twitchin 0.013 0.106 0.106
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0208 0.5836 0.6971
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0139 0.1612 0.2554
Loa Loa (eye worm) hypothetical protein 0.0139 0.1612 0.2554
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0208 0.5836 0.9249
Toxoplasma gondii hypothetical protein 0.0113 0 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.0208 0.5836 0.5
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0139 0.1612 0.2554
Schistosoma mansoni nephrin 0.0243 0.7938 0.9481
Echinococcus granulosus roundabout 2 0.0173 0.3674 0.3674
Schistosoma mansoni cell adhesion molecule 0.0139 0.1612 0.1925
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0173 0.3674 0.3674
Loa Loa (eye worm) hypothetical protein 0.0173 0.3674 0.5823
Schistosoma mansoni serine/threonine protein kinase 0.0139 0.1612 0.1925
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0173 0.3674 0.3674
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0173 0.3674 0.5823
Schistosoma mansoni hemicentin 0.0139 0.1612 0.1925
Echinococcus granulosus Down syndrome cell adhesion molecule 0.0146 0.2046 0.2046
Loa Loa (eye worm) hypothetical protein 0.0137 0.1494 0.2368
Loa Loa (eye worm) hypothetical protein 0.0216 0.631 1
Echinococcus granulosus carbonic anhydrase II 0.0208 0.5836 0.5836
Brugia malayi Immunoglobulin I-set domain containing protein 0.0139 0.1612 0.2554
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0173 0.3674 0.5823
Plasmodium falciparum carbonic anhydrase 0.0113 0 0.5
Schistosoma mansoni cell adhesion molecule 0.0139 0.1612 0.1925

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 10 uM Cytotoxicity against Homo sapiens (human) MES-SA cells assessed as inhibition of cell survival after 96 hr by MTT assay ChEMBL. No reference
IC50 (functional) = 28 uM Cytotoxicity against Homo sapiens (human) DU145 cells assessed as inhibition of cell survival after 96 hr by MTT assay ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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.

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