Detailed information for compound 1259202

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 780.976 | Formula: C37H44N6O7S3
  • H donors: 2 H acceptors: 7 LogP: 6.03 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(CCC(Nc1ccc(cc1[N+](=O)[O-])S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC1)Cc1ccccc1S(=O)(=O)C)CSc1ccccc1)C
  • InChi: 1S/C37H44N6O7S3/c1-40(2)20-19-30(27-51-32-10-5-4-6-11-32)38-34-18-17-33(25-35(34)43(45)46)53(49,50)39-37(44)28-13-15-31(16-14-28)42-23-21-41(22-24-42)26-29-9-7-8-12-36(29)52(3,47)48/h4-18,25,30,38H,19-24,26-27H2,1-3H3,(H,39,44)
  • InChiKey: KAYBFGCVDVUQHJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens BCL2-like 1 Starlite/ChEMBL References

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 CXXC zinc finger family protein 0.0028 0.0113 0.0108
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.1328 1
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0021 0.0017
Giardia lamblia Fructose-bisphosphate aldolase 0.0289 0.1328 1
Schistosoma mansoni apoptosis regulator bax 0.0067 0.0292 0.0292
Schistosoma mansoni cpg binding protein 0.003 0.0121 0.0121
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.2146 1 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0007 0.0014 0.0009
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0014 0.0014
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0067 0.0292 0.0287
Loa Loa (eye worm) hypothetical protein 0.0067 0.0292 0.0287
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0113 0.0108
Schistosoma mansoni bromodomain containing protein 0.0005 0.0005 0.0005
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0022 0.0017
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.2146 1 1
Trypanosoma brucei fructose-1,6-bisphosphatase 0.2146 1 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.0161 0.5
Echinococcus granulosus fructose 16 bisphosphatase 1 0.2146 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.1328 1
Echinococcus multilocularis dnaJ subfamily B 0.0404 0.1866 0.1862
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0014 0.0009
Schistosoma mansoni hypothetical protein 0.0067 0.0292 0.0292
Schistosoma mansoni hypothetical protein 0.0067 0.0292 0.0292
Echinococcus granulosus histone acetyltransferase KAT2B 0.0139 0.063 0.0626
Loa Loa (eye worm) apoptosis regulator protein 0.0067 0.0292 0.0287
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0289 0.1328 1
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0067 0.0292 0.0287
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0014 0.0009
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0067 0.0292 0.0287
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0835 0.3879 0.3876
Schistosoma mansoni cpg binding protein 0.003 0.0121 0.0121
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0143 0.0649 0.0649
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0798 0.3707 0.3593
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.1328 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.2146 1 1
Loa Loa (eye worm) acetyltransferase 0.0143 0.0649 0.0644
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.2146 1 1
Echinococcus granulosus dnaJ subfamily B 0.0404 0.1866 0.1862
Echinococcus multilocularis cpg binding protein 0.003 0.0121 0.0116
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.1328 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.0177 1
Toxoplasma gondii fructose-bisphospatase I 0.0798 0.3707 0.3593
Schistosoma mansoni cpg binding protein 0.0028 0.0113 0.0113
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0835 0.3879 0.3876
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0289 0.1328 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0141 0.0639 0.5
Onchocerca volvulus 0.0028 0.0113 0.5
Schistosoma mansoni fructose-16-bisphosphatase-related 0.2146 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.1328 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0042 0.0177 0.1264
Leishmania major 0.2146 1 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0057 0.0248 0.0072
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0067 0.0292 0.0292
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0022 0.0017
Schistosoma mansoni hypothetical protein 0.0404 0.1866 0.1866
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0141 0.0639 0.5
Toxoplasma gondii fructose-bisphospatase II 0.2146 1 1
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0014 0.0009
Schistosoma mansoni bromodomain containing protein 0.0005 0.0005 0.0005
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.0177 0.0173
Echinococcus granulosus cpg binding protein 0.003 0.0121 0.0116
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0022 0.0017
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.0262 0.0262
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.0177 0.1264
Treponema pallidum fructose-bisphosphate aldolase 0.0289 0.1328 0.5
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0141 0.0639 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.1328 1
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0143 0.0649 0.0644
Schistosoma mansoni zinc finger protein 0.0005 0.0005 0.0005
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.1328 1
Brugia malayi acetyltransferase, GNAT family protein 0.0143 0.0649 0.0644
Schistosoma mansoni hypothetical protein 0.0067 0.0292 0.0292
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.1328 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 5.26 Inhibition of Bcl-XL ChEMBL. 20728251

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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