Detailed information for compound 1126346

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 487.855 | Formula: C23H14ClN7O4
  • H donors: 2 H acceptors: 6 LogP: 3.38 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)c1n[nH]c2c1nc(c1cccc(c1)[N+](=O)[O-])n(c2=O)NC(=O)c1cccnc1
  • InChi: 1S/C23H14ClN7O4/c24-16-8-6-13(7-9-16)18-19-20(28-27-18)23(33)30(29-22(32)15-4-2-10-25-12-15)21(26-19)14-3-1-5-17(11-14)31(34)35/h1-12H,(H,27,28)(H,29,32)
  • InChiKey: QHFBOGZEDHXQFJ-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
Brugia malayi diacylglycerol acyltransferase family protein 0.0095 0.013 0.013
Trichomonas vaginalis conserved hypothetical protein 0.0834 0.1747 1
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0834 0.1747 0.1747
Brugia malayi Cell death protein 3 precursor 0.0085 0.0108 0.0108
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.0834 0.1747 0.1747
Trichomonas vaginalis conserved hypothetical protein 0.0834 0.1747 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.0008 0.0008
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0249 0.0466 0.0466
Leishmania major glycerol uptake protein, putative 0.0834 0.1747 1
Trypanosoma brucei glycerol uptake protein, putative 0.0834 0.1747 1
Echinococcus granulosus epidermal growth factor receptor 0.0231 0.0428 0.0428
Trypanosoma brucei glycerol uptake protein, putative 0.0834 0.1747 1
Echinococcus multilocularis insulin receptor 0.0198 0.0355 0.0355
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0834 0.1747 0.1747
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.0834 0.1747 0.1747
Echinococcus multilocularis caspase 8 0.0039 0.0008 0.0008
Leishmania major glycerol uptake protein, putative 0.0834 0.1747 1
Echinococcus granulosus caspase 0.0039 0.0008 0.0008
Echinococcus multilocularis 0.007 0.0075 0.0075
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0039 0.0008 0.0008
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0095 0.013 0.013
Leishmania major glycerol uptake protein, putative 0.0834 0.1747 1
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0039 0.0008 0.0008
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0039 0.0008 0.0008
Schistosoma mansoni hypothetical protein 0.0046 0.0022 0.0022
Schistosoma mansoni caspase-7 (C14 family) 0.0085 0.0108 0.0108
Loa Loa (eye worm) hypothetical protein 0.0834 0.1747 0.1747
Loa Loa (eye worm) hypothetical protein 0.0079 0.0095 0.0095
Toxoplasma gondii dgat2l1-prov protein 0.0095 0.013 0.013
Onchocerca volvulus 0.0834 0.1747 1
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0039 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.0231 0.0428 0.0428
Schistosoma mansoni tyrosine kinase 0.0153 0.0256 0.0256
Entamoeba histolytica hypothetical protein, conserved 0.0834 0.1747 0.5
Loa Loa (eye worm) diacylglycerol acyltransferase 0.4604 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.0155 0.0261 0.0261
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.4604 1 1
Trypanosoma cruzi glycerol uptake protein, putative 0.0834 0.1747 1
Onchocerca volvulus Cell death protein 3 homolog 0.0085 0.0108 0.0617
Loa Loa (eye worm) TK/INSR protein kinase 0.0198 0.0355 0.0355
Loa Loa (eye worm) hhat protein 0.0834 0.1747 0.1747
Leishmania major glycerol uptake protein, putative 0.0834 0.1747 1
Plasmodium falciparum diacylglycerol O-acyltransferase 0.4604 1 1
Echinococcus granulosus caspase 8 0.0039 0.0008 0.0008
Schistosoma mansoni tyrosine kinase 0.0153 0.0256 0.0256
Plasmodium vivax metacaspase 1, putative 0.0039 0.0008 0.0008
Brugia malayi Furin-like cysteine rich region family protein 0.0231 0.0428 0.0428
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0198 0.0355 0.0355
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0095 0.013 0.013
Brugia malayi MBOAT family protein 0.0834 0.1747 0.1747
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0095 0.013 0.0702
Loa Loa (eye worm) hypothetical protein 0.3771 0.8175 0.8175
Onchocerca volvulus 0.0046 0.0022 0.0125
Loa Loa (eye worm) hypothetical protein 0.0046 0.0022 0.0022
Trypanosoma cruzi glycerol uptake protein, putative 0.0834 0.1747 1
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0039 0.0008 0.0008
Schistosoma mansoni zinc finger protein 0.0834 0.1747 0.1747
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.0834 0.1747 0.1747
Echinococcus granulosus apoptotic protease activating factor 1 0.0046 0.0022 0.0022
Brugia malayi MBOAT family protein 0.0834 0.1747 0.1747
Loa Loa (eye worm) hypothetical protein 0.1065 0.2253 0.2253
Entamoeba histolytica vacuolar protein sorting 26 0.0834 0.1747 0.5
Leishmania major diacylglycerol acyltransferase, putative 0.0095 0.013 0.0702
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0834 0.1747 0.1747
Loa Loa (eye worm) hypothetical protein 0.0085 0.0108 0.0108
Trichomonas vaginalis conserved hypothetical protein 0.0834 0.1747 1
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.4604 1 1
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0198 0.0355 0.0355
Echinococcus granulosus sterol O acyltransferase 1 0.1065 0.2253 0.2253
Echinococcus granulosus caspase 2 0.0085 0.0108 0.0108
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0834 0.1747 0.1747
Leishmania major glycerol uptake protein, putative 0.0834 0.1747 1
Toxoplasma gondii hypothetical protein 0.0834 0.1747 0.1747
Loa Loa (eye worm) hypothetical protein 0.0834 0.1747 0.1747
Loa Loa (eye worm) MBOAT family protein 0.0834 0.1747 0.1747
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.4604 1 1
Echinococcus multilocularis apoptotic protease activating factor 1 0.0046 0.0022 0.0022
Echinococcus multilocularis sterol O acyltransferase 1 0.1065 0.2253 0.2253
Brugia malayi MBOAT family protein 0.0834 0.1747 0.1747
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0834 0.1747 0.5
Echinococcus granulosus o acyltransferase membrane bound domain 0.0834 0.1747 0.1747
Onchocerca volvulus 0.0283 0.0542 0.3101
Schistosoma mansoni tyrosine kinase 0.0198 0.0355 0.0355
Echinococcus granulosus o acyltransferase membrane bound domain 0.0834 0.1747 0.1747
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0834 0.1747 0.1747
Brugia malayi hypothetical protein 0.0046 0.0022 0.0022
Trypanosoma brucei diacylglycerol acyltransferase, putative 0.0095 0.013 0.0702
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0155 0.0261 0.0261
Trypanosoma cruzi glycerol uptake protein, putative 0.0834 0.1747 1
Schistosoma mansoni tyrosine kinase 0.0155 0.0261 0.0261
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0834 0.1747 0.1747
Loa Loa (eye worm) hhat protein 0.0834 0.1747 0.1747
Loa Loa (eye worm) hypothetical protein 0.0834 0.1747 0.1747
Brugia malayi MBOAT family protein 0.0834 0.1747 0.1747
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0834 0.1747 0.1747
Echinococcus multilocularis caspase 0.0039 0.0008 0.0008
Trypanosoma cruzi GUP1, putative 0.0834 0.1747 1
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0834 0.1747 0.1747
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0969 0.2043 0.2043
Brugia malayi Protein kinase domain containing protein 0.0198 0.0355 0.0355
Loa Loa (eye worm) MBOAT family protein 0.0834 0.1747 0.1747
Trichomonas vaginalis porcupine, putative 0.0834 0.1747 1
Trichomonas vaginalis set domain proteins, putative 0.0283 0.0542 0.307
Schistosoma mansoni tyrosine kinase 0.0153 0.0256 0.0256
Treponema pallidum alginate O-acetylation protein (algI) 0.0834 0.1747 0.5
Brugia malayi Hhat protein 0.0834 0.1747 0.1747
Echinococcus granulosus insulin receptor 0.0198 0.0355 0.0355
Onchocerca volvulus 0.0095 0.013 0.0743
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.0834 0.1747 0.1747
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.0834 0.1747 0.1747
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.4604 1 1
Leishmania major hypothetical protein, conserved 0.0834 0.1747 1
Echinococcus multilocularis caspase 2 0.0085 0.0108 0.0108
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0039 0.0008 0.0008
Echinococcus granulosus epidermal growth factor receptor 0.0155 0.0261 0.0261
Brugia malayi MBOAT family protein 0.0834 0.1747 0.1747
Trypanosoma cruzi diacylglycerol acyltransferase, putative 0.0095 0.013 0.0702
Brugia malayi Protein kinase domain containing protein 0.0081 0.01 0.01
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0834 0.1747 0.1747
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.4604 1 1
Trypanosoma cruzi GUP1, putative 0.0834 0.1747 1
Entamoeba histolytica hypothetical protein 0.0834 0.1747 0.5
Schistosoma mansoni sterol O-acyltransferase 1 0.1065 0.2253 0.2253
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0834 0.1747 0.5
Schistosoma mansoni tyrosine kinase 0.0231 0.0428 0.0428
Schistosoma mansoni caspase-3 (C14 family) 0.0039 0.0008 0.0008
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0039 0.0008 0.0008
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0834 0.1747 0.1747
Trichomonas vaginalis transmembrane protein nessy, putative 0.0834 0.1747 1
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0834 0.1747 0.1747
Brugia malayi Pre-SET motif family protein 0.0249 0.0466 0.0466
Loa Loa (eye worm) MBOAT family protein 0.0834 0.1747 0.1747
Loa Loa (eye worm) TK/EGFR protein kinase 0.0231 0.0428 0.0428
Schistosoma mansoni tyrosine kinase 0.0155 0.0261 0.0261
Schistosoma mansoni hypothetical protein 0.0834 0.1747 0.1747
Schistosoma mansoni caspase-7 (C14 family) 0.0039 0.0008 0.0008
Plasmodium vivax hypothetical protein, conserved 0.0039 0.0008 0.0008
Echinococcus multilocularis epidermal growth factor receptor 0.0231 0.0428 0.0428
Echinococcus granulosus o acyltransferase membrane bound domain 0.0834 0.1747 0.1747
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0834 0.1747 0.1747
Schistosoma mansoni tyrosine kinase 0.0198 0.0355 0.0355
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.4604 1 1
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0834 0.1747 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 15.12 % Cytotoxicity against human HT-29 cells at 100 uM after 2 days by sulforhodamine B assay ChEMBL. 20138760
Inhibition (functional) = 16.28 % Cytotoxicity against human SK-MEL-2 cells at 100 uM after 2 days by sulforhodamine B assay ChEMBL. 20138760
Inhibition (functional) = 19.66 % Cytotoxicity against human A549 cells at 100 uM after 2 days by sulforhodamine B assay ChEMBL. 20138760
Inhibition (functional) = 30.19 % Cytotoxicity against human SKOV3 cells at 100 uM after 2 days by sulforhodamine B assay ChEMBL. 20138760
Inhibition (functional) = 30.98 % Cytotoxicity against human DU145 cells at 100 uM after 2 days by sulforhodamine B assay ChEMBL. 20138760

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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