Detailed information for compound 411716

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 437.915 | Formula: C25H24ClNO4
  • H donors: 1 H acceptors: 4 LogP: 6.47 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)Cc1nc2c(c(c1OC(=O)C(C)C)C(=O)O)ccc1c2CCCC1
  • InChi: 1S/C25H24ClNO4/c1-14(2)25(30)31-23-20(13-15-7-10-17(26)11-8-15)27-22-18-6-4-3-5-16(18)9-12-19(22)21(23)24(28)29/h7-12,14H,3-6,13H2,1-2H3,(H,28,29)
  • InChiKey: SCRJBRCPXHQKCQ-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 fructose 16 bisphosphatase 1 0.2454 1 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0147 0.0581 0.0577
Loa Loa (eye worm) histone methyltransferase 0.0009 0.002 0.0015
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.001 0.0085
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0144 0.0572 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.1189 1
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0913 0.3708 0.3606
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.002 0.0015
Schistosoma mansoni hypothetical protein 0.0414 0.1671 0.1671
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0013 0.0008
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.1189 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.1189 1
Schistosoma mansoni bromodomain containing protein 0.0005 0.0005 0.0004
Schistosoma mansoni cpg binding protein 0.0029 0.0102 0.0102
Brugia malayi acetyltransferase, GNAT family protein 0.0147 0.0581 0.0577
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.001 0.0085
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0296 0.1189 1
Loa Loa (eye worm) acetyltransferase 0.0147 0.0581 0.0577
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0147 0.0581 0.0581
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0013 0.0012
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.001 0.0085
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0102 0.0097
Brugia malayi CXXC zinc finger family protein 0.0029 0.0102 0.0097
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.1189 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0062 0.0235 0.0234
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.2454 1 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0013 0.0008
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.001 0.0085
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0019 0.0015
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.001 0.0085
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.1189 1
Echinococcus granulosus histone acetyltransferase KAT2B 0.0142 0.0565 0.056
Trypanosoma brucei fructose-1,6-bisphosphatase 0.2454 1 1
Onchocerca volvulus 0.0029 0.0102 0.5
Schistosoma mansoni cpg binding protein 0.0031 0.0109 0.0108
Schistosoma mansoni zinc finger protein 0.0005 0.0005 0.0004
Echinococcus multilocularis dnaJ subfamily B 0.0414 0.1671 0.1667
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.001 0.0085
Schistosoma mansoni cpg binding protein 0.0031 0.0109 0.0108
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.002 0.0015
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.2454 1 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0296 0.1189 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.001 0.0085
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.2454 1 1
Schistosoma mansoni fructose-16-bisphosphatase-related 0.2454 1 1
Trichomonas vaginalis helicase, putative 0.0007 0.001 0.0085
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0043 0.0159 0.1338
Echinococcus granulosus cpg binding protein 0.0031 0.0109 0.0104
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.001 0.0085
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.001 0.0085
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.001 0.0085
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.001 0.0085
Toxoplasma gondii fructose-bisphospatase II 0.2454 1 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.001 0.0085
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.1189 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.001 0.0085
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0043 0.0159 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.001 0.0085
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.1189 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0144 0.0572 0.5
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.2454 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0296 0.1189 1
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0013 0.0008
Leishmania major 0.2454 1 0.5
Echinococcus granulosus dnaJ subfamily B 0.0414 0.1671 0.1667
Schistosoma mansoni bromodomain containing protein 0.0005 0.0005 0.0004
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0144 0.0572 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.001 0.0085
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0296 0.1189 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.001 0.0085
Toxoplasma gondii fructose-bisphospatase I 0.0913 0.3708 0.3606
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.001 0.0085
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0013 0.0008
Trichomonas vaginalis bromodomain-containing protein, putative 0.0043 0.0159 0.1338
Treponema pallidum fructose-bisphosphate aldolase 0.0296 0.1189 0.5
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.0144 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0059 0.0222 0.0064
Echinococcus granulosus histone acetyltransferase KAT2B 0.0043 0.0159 0.0155
Echinococcus multilocularis cpg binding protein 0.0031 0.0109 0.0104

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 13 % Inhibition of P-Selectin by Biacore assay at 250 uM ChEMBL. 17201409
Inhibition (binding) = 13 % Inhibition of P-Selectin by Biacore assay at 250 uM ChEMBL. 17201409

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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