Detailed information for compound 410438

Basic information

Technical information
  • TDR Targets ID: 410438
  • Name: N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfany lbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[ 4-methoxy-4-[(2-methoxyphenyl)methyl]piperidi n-1-yl]benzamide
  • MW: 761.95 | Formula: C39H47N5O7S2
  • H donors: 2 H acceptors: 5 LogP: 7.63 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccccc1CC1(OC)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])N[C@@H](CSc1ccccc1)CCN(C)C
  • InChi: 1S/C39H47N5O7S2/c1-42(2)23-20-31(28-52-33-11-6-5-7-12-33)40-35-19-18-34(26-36(35)44(46)47)53(48,49)41-38(45)29-14-16-32(17-15-29)43-24-21-39(51-4,22-25-43)27-30-10-8-9-13-37(30)50-3/h5-19,26,31,40H,20-25,27-28H2,1-4H3,(H,41,45)/t31-/m1/s1
  • InChiKey: YTDTWJFCCHKDOW-WJOKGBTCSA-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-methoxy-4-[(2-methoxyphenyl)methyl]-1-piperidyl]benzamide
  • N-[4-[[(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitrophenyl]sulfonyl-4-[4-methoxy-4-[(2-methoxyphenyl)methyl]-1-piperidinyl]benzamide
  • N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanyl-butan-2-yl]amino]-3-nitro-phenyl]sulfonyl-4-[4-methoxy-4-[(2-methoxyphenyl)methyl]piperidin-1-yl]benzamide
  • N-[4-[[(1R)-3-(dimethylamino)-1-[(phenylthio)methyl]propyl]amino]-3-nitro-phenyl]sulfonyl-4-(4-methoxy-4-o-anisyl-piperidino)benzamide
  • N-[4-[[(2R)-4-dimethylamino-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-4-[4-methoxy-4-[(2-methoxyphenyl)methyl]piperidin-1-yl]benzamide
  • N-[4-[[(1R)-3-dimethylamino-1-(phenylsulfanylmethyl)propyl]amino]-3-nitro-phenyl]sulfonyl-4-[4-methoxy-4-[(2-methoxyphenyl)methyl]-1-piperidyl]benzamide
  • N-[4-[[(1R)-3-dimethylamino-1-[(phenylthio)methyl]propyl]amino]-3-nitrophenyl]sulfonyl-4-[4-methoxy-4-[(2-methoxyphenyl)methyl]-1-piperidinyl]benzamide
  • N-[4-[[(1R)-3-dimethylamino-1-[(phenylthio)methyl]propyl]amino]-3-nitro-phenyl]sulfonyl-4-[4-methoxy-4-(2-methoxybenzyl)-1-piperidyl]benzamide
  • N-[4-[[(2R)-4-dimethylamino-1-phenylsulfanyl-butan-2-yl]amino]-3-nitro-phenyl]sulfonyl-4-[4-methoxy-4-[(2-methoxyphenyl)methyl]piperidin-1-yl]benzamide

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis EGFP:Bcl2 fusion protein Get druggable targets OG5_139665 All targets in OG5_139665
Echinococcus granulosus 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
Onchocerca volvulus 0.0324 0.3137 1
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0879 0.9382 0.9381
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0067 0.0243 0.0259
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.016 0.1293 0.1277
Brugia malayi DNA polymerase family B, exonuclease domain containing protein 0.0047 0.0018 0.0058
Trichomonas vaginalis conserved hypothetical protein 0.0879 0.9382 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0131 0.097 0.0954
Loa Loa (eye worm) hypothetical protein 0.0324 0.3137 0.9392
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0835 0.8887 0.9472
Plasmodium vivax DNA polymerase alpha, putative 0.0137 0.1035 1
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0131 0.097 0.0954
Trypanosoma brucei DNA polymerase alpha catalytic subunit 0.0074 0.0323 0.0305
Schistosoma mansoni hypothetical protein 0.0067 0.0243 0.0259
Echinococcus granulosus DNA polymerase zeta catalytic subunit 0.0047 0.0018 0.0019
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0131 0.097 0.0954
Entamoeba histolytica DNA polymerase alpha catalytic subunit, putative 0.0048 0.0031 0.0014
Schistosoma mansoni DNA polymerase zeta catalytic subunit 0.0047 0.0018 0.0019
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0934 1 1
Schistosoma mansoni hypothetical protein 0.0514 0.5275 0.5623
Echinococcus multilocularis DNA polymerase zeta catalytic subunit 0.0047 0.0018 0.0019
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0442 0.4465 0.4455
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0442 0.4465 0.4455
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0879 0.9382 0.9381
Brugia malayi DNA polymerase alpha catalytic subunit 0.0137 0.1035 0.33
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0342 0.334 1
Echinococcus multilocularis DNA polymerase delta catalytic subunit 0.0047 0.0018 0.0019
Brugia malayi DNA polymerase delta catalytic subunit 0.0047 0.0018 0.0058
Mycobacterium tuberculosis Conserved hypothetical protein 0.0492 0.5027 0.5
Echinococcus granulosus dna polymerase epsilon catalytic subunit a 0.0047 0.0018 0.0019
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0879 0.9382 1
Loa Loa (eye worm) apoptosis regulator protein 0.0067 0.0243 0.0727
Brugia malayi RNA, U transporter 1 0.0091 0.0518 0.165
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0879 0.9382 0.9381
Loa Loa (eye worm) hypothetical protein 0.0067 0.0243 0.0727
Echinococcus multilocularis snurportin 1 0.0342 0.334 0.356
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0835 0.8887 0.9472
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0131 0.097 0.0954
Entamoeba histolytica DNA repair and recombination protein, putative 0.0879 0.9382 1
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0442 0.4465 0.4455
Echinococcus granulosus DNA polymerase alpha catalytic subunit 0.0169 0.1395 0.1487
Brugia malayi hypothetical protein 0.0324 0.3137 1
Giardia lamblia DNA polymerase alpha subunit A 0.0143 0.1103 0.1158
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0169 0.1395 0.1487
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0067 0.0243 0.0259
Loa Loa (eye worm) DNA-directed DNA polymerase III 0.0047 0.0018 0.0055
Echinococcus multilocularis DNA polymerase alpha catalytic subunit 0.0169 0.1395 0.1487
Schistosoma mansoni hypothetical protein 0.0514 0.5275 0.5623
Echinococcus granulosus geminin 0.0514 0.5275 0.5623
Leishmania major DNA polymerase I alpha catalytic subunit, putative 0.0074 0.0323 0.0305
Echinococcus granulosus snurportin 1 0.0342 0.334 0.356
Brugia malayi DNA polymerase family B containing protein 0.0047 0.0018 0.0058
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0879 0.9382 0.9381
Entamoeba histolytica hypothetical protein, conserved 0.0879 0.9382 1
Schistosoma mansoni DNA polymerase delta catalytic subunit 0.0047 0.0018 0.0019
Trichomonas vaginalis DNA polymerase II, putative 0.0074 0.0323 0.0326
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0879 0.9382 0.9381
Schistosoma mansoni hypothetical protein 0.0879 0.9382 1
Schistosoma mansoni hypothetical protein 0.0342 0.334 0.356
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0879 0.9382 0.9381
Onchocerca volvulus DNA polymerase alpha catalytic subunit homolog 0.0232 0.2107 0.6696
Schistosoma mansoni apoptosis regulator bax 0.0067 0.0243 0.0259
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0869 0.9272 0.9883
Mycobacterium ulcerans hypothetical protein 0.0492 0.5027 0.5
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0067 0.0243 0.0774
Echinococcus multilocularis dna polymerase epsilon catalytic subunit a 0.0047 0.0018 0.0019
Toxoplasma gondii hypothetical protein 0.0151 0.1187 1
Schistosoma mansoni hypothetical protein 0.0067 0.0243 0.0259
Loa Loa (eye worm) hypothetical protein 0.0232 0.2107 0.6308
Schistosoma mansoni DNA polymerase epsilon catalytic subunit 0.0047 0.0018 0.0019
Plasmodium falciparum DNA polymerase alpha catalytic subunit A 0.0048 0.0031 1
Schistosoma mansoni hypothetical protein 0.0067 0.0243 0.0259
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0934 1 1
Trichomonas vaginalis DNA polymerase alpha catalytic subunit, putative 0.0074 0.0323 0.0326
Echinococcus granulosus DNA polymerase delta catalytic subunit 0.0047 0.0018 0.0019
Echinococcus multilocularis geminin 0.0514 0.5275 0.5623
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0934 1 1
Trypanosoma cruzi DNA polymerase I alpha catalytic subunit, putative 0.0074 0.0323 0.0305
Giardia lamblia Rrm3p helicase 0.0879 0.9382 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0879 0.9382 1
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0067 0.0243 0.0259
Toxoplasma gondii DNA polymerase (pol2) superfamily protein 0.0137 0.1035 0.87
Schistosoma mansoni DNA polymerase alpha catalytic subunit 0.0063 0.0205 0.0219
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0879 0.9382 0.9381

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.15 uM Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells ChEMBL. 17256834
EC50 (functional) = 0.15 uM Reversal of cytokine withdrawal protection in IL3 dependent Bcl-xL overexpressing mouse FL5.12 cells ChEMBL. 17256834
EC50 (functional) = 0.25 uM Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells ChEMBL. 17256834
EC50 (functional) = 0.25 uM Reversal of cytokine withdrawal protection in IL3 dependent Bcl2 overexpressing mouse FL5.12 cells ChEMBL. 17256834
IC50 (binding) = 75 nM Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum ChEMBL. 17256834
IC50 (binding) = 75 nM Displacement of Bad-derived peptide from Bcl-xL by FPA in presence of 10% human serum ChEMBL. 17256834
Ki (binding) = 1.1 nM Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay ChEMBL. 17256834
Ki (binding) = 1.1 nM Displacement of Bad-derived peptide from Bcl-xL by fluorescence polarization assay ChEMBL. 17256834
Ki (binding) = 1.6 nM Displacement of Bax-derived peptide from Bcl2 by fluorescence polarization assay ChEMBL. 17256834
Ki (binding) = 1.6 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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