Detailed information for compound 410451

Basic information

Technical information
  • TDR Targets ID: 410451
  • Name: N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfany lbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[ 4-[(2-methylsulfonylphenyl)methyl]piperazin-1 -yl]benzamide
  • 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(CC[C@@H](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)/t30-/m1/s1
  • InChiKey: KAYBFGCVDVUQHJ-SSEXGKCCSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-[[(1R)-3-(dimethylamino)-1-(phenylsulfanylmethyl)propyl]amino]-3-nitro-phenyl]sulfonyl-4-[4-[(2-methylsulfonylphenyl)methyl]piperazin-1-yl]benzamide
  • N-[4-[[(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-methylsulfonylphenyl)methyl]-1-piperazinyl]benzamide
  • N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanyl-butan-2-yl]amino]-3-nitro-phenyl]sulfonyl-4-[4-[(2-methylsulfonylphenyl)methyl]piperazin-1-yl]benzamide
  • N-[4-[[(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitro-phenyl]sulfonyl-4-[4-(2-mesylbenzyl)piperazino]benzamide
  • N-[4-[[(2R)-4-dimethylamino-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-methylsulfonylphenyl)methyl]piperazin-1-yl]benzamide
  • N-[4-[[(1R)-3-dimethylamino-1-(phenylsulfanylmethyl)propyl]amino]-3-nitro-phenyl]sulfonyl-4-[4-[(2-methylsulfonylphenyl)methyl]piperazin-1-yl]benzamide
  • N-[4-[[(1R)-3-dimethylamino-1-[(phenylthio)methyl]propyl]amino]-3-nitrophenyl]sulfonyl-4-[4-[(2-methylsulfonylphenyl)methyl]-1-piperazinyl]benzamide
  • N-[4-[[(1R)-3-dimethylamino-1-[(phenylthio)methyl]propyl]amino]-3-nitro-phenyl]sulfonyl-4-[4-(2-mesylbenzyl)piperazin-1-yl]benzamide
  • N-[4-[[(2R)-4-dimethylamino-1-phenylsulfanyl-butan-2-yl]amino]-3-nitro-phenyl]sulfonyl-4-[4-[(2-methylsulfonylphenyl)methyl]piperazin-1-yl]benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens BCL2-like 1 Starlite/ChEMBL References
Homo sapiens B-cell CLL/lymphoma 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus EGFP:Bcl2 fusion protein Get druggable targets OG5_139665 All targets in OG5_139665
Echinococcus multilocularis EGFP:Bcl2 fusion protein Get druggable targets OG5_139665 All targets in OG5_139665
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 bromodomain containing protein 0.0005 0.0005 0.0005
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0067 0.0292 0.0287
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0113 0.0108
Loa Loa (eye worm) hypothetical protein 0.0067 0.0292 0.0287
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
Schistosoma mansoni cpg binding protein 0.003 0.0121 0.0121
Schistosoma mansoni apoptosis regulator bax 0.0067 0.0292 0.0292
Giardia lamblia Fructose-bisphosphate aldolase 0.0289 0.1328 1
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0021 0.0017
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.1328 1
Brugia malayi CXXC zinc finger family protein 0.0028 0.0113 0.0108
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0007 0.0014 0.0009
Schistosoma mansoni hypothetical protein 0.0067 0.0292 0.0292
Echinococcus multilocularis dnaJ subfamily B 0.0404 0.1866 0.1862
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.1328 1
Echinococcus granulosus fructose 16 bisphosphatase 1 0.2146 1 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0039 0.0161 0.5
Trypanosoma brucei fructose-1,6-bisphosphatase 0.2146 1 1
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0022 0.0017
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.2146 1 1
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0067 0.0292 0.0287
Echinococcus granulosus mixed lineage leukemia protein mll 0.0007 0.0014 0.0009
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0067 0.0292 0.0287
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0289 0.1328 1
Loa Loa (eye worm) apoptosis regulator protein 0.0067 0.0292 0.0287
Echinococcus granulosus histone acetyltransferase KAT2B 0.0139 0.063 0.0626
Schistosoma mansoni hypothetical protein 0.0067 0.0292 0.0292
Echinococcus granulosus dnaJ subfamily B 0.0404 0.1866 0.1862
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.2146 1 1
Echinococcus multilocularis cpg binding protein 0.003 0.0121 0.0116
Loa Loa (eye worm) acetyltransferase 0.0143 0.0649 0.0644
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.2146 1 1
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
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0835 0.3879 0.3876
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0835 0.3879 0.3876
Schistosoma mansoni cpg binding protein 0.0028 0.0113 0.0113
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0042 0.0177 1
Toxoplasma gondii fructose-bisphospatase I 0.0798 0.3707 0.3593
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.1328 1
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
Onchocerca volvulus 0.0028 0.0113 0.5
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0141 0.0639 0.5
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0289 0.1328 1
Treponema pallidum fructose-bisphosphate aldolase 0.0289 0.1328 0.5
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0141 0.0639 0.5
Echinococcus granulosus cpg binding protein 0.003 0.0121 0.0116
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0022 0.0017
Trichomonas vaginalis bromodomain-containing protein, putative 0.0042 0.0177 0.1264
Schistosoma mansoni mixed-lineage leukemia protein mll 0.006 0.0262 0.0262
Echinococcus granulosus histone acetyltransferase KAT2B 0.0042 0.0177 0.0173
Toxoplasma gondii fructose-bisphospatase II 0.2146 1 1
Schistosoma mansoni bromodomain containing protein 0.0005 0.0005 0.0005
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0007 0.0014 0.0009
Schistosoma mansoni hypothetical protein 0.0404 0.1866 0.1866
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0141 0.0639 0.5
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0022 0.0017
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
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
Schistosoma mansoni zinc finger protein 0.0005 0.0005 0.0005
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0143 0.0649 0.0644
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0289 0.1328 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 5.5 uM Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells ChEMBL. 17256834
EC50 (functional) = 5.5 uM Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells ChEMBL. 17256834
EC50 (functional) = 6.8 uM Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells ChEMBL. 17256834
EC50 (functional) = 6.8 uM Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells ChEMBL. 17256834
IC50 (binding) = 170 nM Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum ChEMBL. 17256834
IC50 (binding) = 170 nM Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum ChEMBL. 17256834
Ki (binding) = 0.9 nM Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay ChEMBL. 17256834
Ki (binding) = 0.9 nM Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay ChEMBL. 17256834
Ki (binding) = 4.6 nM Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay ChEMBL. 17256834
Ki (binding) = 4.6 nM Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay ChEMBL. 17256834

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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