Detailed information for compound 1796158

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 389.197 | Formula: C18H13BrO5
  • H donors: 0 H acceptors: 3 LogP: 3.15 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(CBr)c(OC(=O)C)cc2c1C(=O)c1ccccc1C2=O
  • InChi: 1S/C18H13BrO5/c1-9(20)24-14-7-12-15(18(23-2)13(14)8-19)17(22)11-6-4-3-5-10(11)16(12)21/h3-7H,8H2,1-2H3
  • InChiKey: NPAOTSATJJZMMP-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
Schistosoma mansoni serine/threonine protein kinase 0.0157 0.1529 0.1805
Brugia malayi Immunoglobulin I-set domain containing protein 0.0167 0.2083 0.326
Schistosoma mansoni cell adhesion molecule 0.0196 0.3611 0.4263
Brugia malayi Immunoglobulin I-set domain containing protein 0.0157 0.1529 0.2393
Echinococcus granulosus Down syndrome cell adhesion molecule 0.0167 0.2083 0.2083
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0196 0.3611 0.3611
Brugia malayi Immunoglobulin I-set domain containing protein 0.0196 0.3611 0.5653
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0158 0.1609 0.1609
Loa Loa (eye worm) hypothetical protein 0.0247 0.6389 1
Loa Loa (eye worm) hypothetical protein 0.0196 0.3611 0.5653
Trypanosoma brucei Fibronectin type III domain containing protein, putative 0.0128 0 0.5
Echinococcus multilocularis titin 0.0157 0.1529 0.1529
Loa Loa (eye worm) hypothetical protein 0.0157 0.1529 0.2393
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0157 0.1529 0.2393
Loa Loa (eye worm) hypothetical protein 0.0158 0.1609 0.2519
Schistosoma mansoni cell adhesion molecule 0.0157 0.1529 0.1805
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0196 0.3611 0.5653
Echinococcus multilocularis roundabout 2 0.0196 0.3611 0.3611
Brugia malayi Immunoglobulin I-set domain containing protein 0.0157 0.1529 0.2393
Brugia malayi Immunoglobulin I-set domain containing protein 0.0157 0.1529 0.2393
Brugia malayi Immunoglobulin I-set domain containing protein 0.0196 0.3611 0.5653
Schistosoma mansoni titin 0.0157 0.1529 0.1805
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0166 0.2018 0.2018
Echinococcus granulosus nephrin 0.0157 0.1529 0.1529
Onchocerca volvulus 0.0157 0.1529 1
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0157 0.1529 0.2393
Loa Loa (eye worm) hypothetical protein 0.0187 0.3138 0.4912
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0196 0.3611 0.3611
Schistosoma mansoni cell adhesion molecule 0.0196 0.3611 0.4263
Brugia malayi Immunoglobulin I-set domain containing protein 0.0157 0.1529 0.2393
Schistosoma mansoni cell adhesion molecule 0.0157 0.1529 0.1805
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0196 0.3611 0.3611
Schistosoma mansoni nephrin 0.0276 0.7917 0.9346
Echinococcus multilocularis roundabout 2 0.0196 0.3611 0.3611
Brugia malayi Immunoglobulin I-set domain containing protein 0.0157 0.1529 0.2393
Echinococcus granulosus roundabout 2 0.0196 0.3611 0.3611
Echinococcus granulosus neuroglian 0.0148 0.1055 0.1055
Echinococcus multilocularis neuroglian 0.0148 0.1055 0.1055
Loa Loa (eye worm) hypothetical protein 0.0247 0.6389 1
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0196 0.3611 0.5653
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0166 0.2018 0.2018
Brugia malayi Immunoglobulin I-set domain containing protein 0.0247 0.6389 1
Echinococcus multilocularis Down syndrome cell adhesion molecule 0.0167 0.2083 0.2083
Echinococcus granulosus neuroglian 0.0196 0.3611 0.3611
Schistosoma mansoni hemicentin 0.0157 0.1529 0.1805
Echinococcus granulosus twitchin 0.0148 0.1055 0.1055
Schistosoma mansoni titin 0.0157 0.1529 0.1805
Loa Loa (eye worm) CAMK protein kinase 0.0157 0.1529 0.2393
Echinococcus multilocularis transfer RNA-Phe 0.0157 0.1529 0.1529
Schistosoma mansoni neuroglian 0.0196 0.3611 0.4263
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0196 0.3611 0.3611
Brugia malayi Immunoglobulin I-set domain containing protein 0.0196 0.3611 0.5653
Onchocerca volvulus 0.0157 0.1529 1
Brugia malayi protein unc-22 0.0157 0.1529 0.2393
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0196 0.3611 0.3611
Echinococcus granulosus contactin 0.0196 0.3611 0.3611
Echinococcus granulosus roundabout 2 0.0196 0.3611 0.3611
Echinococcus multilocularis neuroglian 0.0196 0.3611 0.3611
Trypanosoma cruzi Fibronectin type III domain containing protein, putative 0.0128 0 0.5
Brugia malayi hypothetical protein 0.0247 0.6389 1
Schistosoma mansoni ephrin receptor 0.0166 0.2018 0.2382
Trypanosoma cruzi hypothetical protein, conserved 0.0128 0 0.5
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0196 0.3627 0.5677
Loa Loa (eye worm) projectin 0.0157 0.1529 0.2393
Leishmania major hypothetical protein, conserved 0.0128 0 0.5
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0157 0.1529 0.2393
Brugia malayi Immunoglobulin I-set domain containing protein 0.0157 0.1529 0.2393
Echinococcus multilocularis roundabout 2 0.0315 1 1
Schistosoma mansoni hypothetical protein 0.0157 0.1529 0.1805
Schistosoma mansoni myosin-binding protein-related 0.0157 0.1529 0.1805
Loa Loa (eye worm) hypothetical protein 0.0157 0.1529 0.2393
Loa Loa (eye worm) hypothetical protein 0.0187 0.3138 0.4912
Brugia malayi Immunoglobulin I-set domain containing protein 0.0157 0.1529 0.2393
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0196 0.3611 0.4263
Schistosoma mansoni nephrin 0.0196 0.3611 0.4263
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0157 0.1529 0.1529
Trypanosoma cruzi Fibronectin type III domain containing protein, putative 0.0128 0 0.5
Schistosoma mansoni cell adhesion molecule 0.0286 0.8471 1
Loa Loa (eye worm) hypothetical protein 0.0247 0.6389 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0196 0.3627 0.5677
Onchocerca volvulus 0.0157 0.1529 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0157 0.1529 0.2393
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0167 0.2083 0.326
Echinococcus granulosus titin 0.0157 0.1529 0.1529
Brugia malayi Fibronectin type III domain containing protein 0.0247 0.6389 1
Echinococcus granulosus titin 0.0157 0.1529 0.1529

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5 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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