Detailed information for compound 979780

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 366.152 | Formula: C16H9Cl2NO5
  • H donors: 3 H acceptors: 4 LogP: 3.61 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)Oc1c(Cl)cc(cc1Cl)NC1=C(O)C(=O)C1=O
  • InChi: 1S/C16H9Cl2NO5/c17-10-5-7(19-12-13(21)15(23)14(12)22)6-11(18)16(10)24-9-3-1-8(20)2-4-9/h1-6,19-21H
  • InChiKey: QKNBIFZGIXRUTN-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 multilocularis acetylcholinesterase 0.0219 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0037 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0219 1 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0202 0.9081 1
Echinococcus multilocularis carboxylesterase 5A 0.0219 1 1
Leishmania major stearic acid desaturase, putative 0.0202 0.9081 0.5
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0186 0.8182 0.5
Loa Loa (eye worm) carboxylesterase 0.0219 1 1
Brugia malayi Carboxylesterase family protein 0.0219 1 1
Trypanosoma brucei fatty acid desaturase, putative 0.0202 0.9081 0.5
Echinococcus granulosus acetylcholinesterase 0.0219 1 1
Loa Loa (eye worm) hypothetical protein 0.0219 1 1
Echinococcus granulosus carboxylesterase 5A 0.0219 1 1
Echinococcus multilocularis choline O acetyltransferase 0.0177 0.7663 0.7663
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0037 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0219 1 1
Schistosoma mansoni choline o-acyltransferase 0.0177 0.7663 0.7663
Mycobacterium ulcerans carboxylesterase, LipT 0.0037 0 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0037 0 0.5
Plasmodium falciparum stearoyl-CoA desaturase 0.0186 0.8182 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0219 1 1
Loa Loa (eye worm) acyl-CoA desaturase 0.0186 0.8182 0.8182
Trichomonas vaginalis spcc417.12 protein, putative 0.0037 0 0.5
Onchocerca volvulus 0.0202 0.9081 1
Echinococcus granulosus choline O acetyltransferase 0.0177 0.7663 0.7663
Loa Loa (eye worm) hypothetical protein 0.0219 1 1
Brugia malayi acyl-CoA desaturase 0.0186 0.8182 0.8182
Brugia malayi Choline O-acetyltransferase 0.0177 0.7663 0.7663
Loa Loa (eye worm) choline O-acetyltransferase 0.0177 0.7663 0.7663
Onchocerca volvulus 0.0202 0.9081 1
Echinococcus granulosus acetylcholinesterase 0.0219 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0037 0 0.5
Brugia malayi Choline O-acetyltransferase 0.0177 0.7663 0.7663
Loa Loa (eye worm) hypothetical protein 0.0177 0.7663 0.7663
Leishmania major fatty-acid desaturase, putative 0.0202 0.9081 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 6.08 % Agonist activity at human thyroid hormone receptor alpha expressed in CV1 cells at 0.01 uM by TRE-luciferase assay ChEMBL. 18585912
Activity (functional) = 6.12 % Agonist activity at human thyroid hormone receptor alpha expressed in CV1 cells at 0.001 uM by TRE-luciferase assay ChEMBL. 18585912
Activity (functional) = 9.36 % Agonist activity at human thyroid hormone receptor alpha expressed in CV1 cells at 1 uM by TRE-luciferase assay ChEMBL. 18585912
Activity (functional) = 14.6 % Agonist activity at human thyroid hormone receptor beta expressed in CV1 cells at 0.001 uM by TRE-luciferase assay ChEMBL. 18585912
Activity (functional) = 15.1 % Agonist activity at human thyroid hormone receptor beta expressed in CV1 cells at 0.01 uM by TRE-luciferase assay ChEMBL. 18585912
Activity (functional) = 30.9 % Agonist activity at human thyroid hormone receptor beta expressed in CV1 cells at 1 uM by TRE-luciferase assay ChEMBL. 18585912

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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