Detailed information for compound 1269426

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 716.912 | Formula: C37H44N6O5S2
  • H donors: 2 H acceptors: 5 LogP: 7.15 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CN(CCC(Nc1ccc(cc1[N+](=O)[O-])S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC1)Cc1ccccc1C)CSc1ccccc1)C
  • InChi: 1S/C37H44N6O5S2/c1-28-9-7-8-10-30(28)26-41-21-23-42(24-22-41)32-15-13-29(14-16-32)37(44)39-50(47,48)34-17-18-35(36(25-34)43(45)46)38-31(19-20-40(2)3)27-49-33-11-5-4-6-12-33/h4-18,25,31,38H,19-24,26-27H2,1-3H3,(H,39,44)
  • InChiKey: SMQYDTWNUNHOFH-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
Schistosoma mansoni hypothetical protein 0.0067 0 0.5
Echinococcus granulosus mitogen activated protein kinase 11 0.0529 0.6016 0.6016
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0529 0.6016 1
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0067 0 0.5
Schistosoma mansoni hypothetical protein 0.0067 0 0.5
Echinococcus multilocularis mitogen activated protein kinase 14 0.0529 0.6016 0.6016
Schistosoma mansoni hypothetical protein 0.0067 0 0.5
Brugia malayi P38 map kinase family protein 2 0.0529 0.6016 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0529 0.6016 0.5
Loa Loa (eye worm) hypothetical protein 0.0313 0.3206 0.5329
Brugia malayi Protein kinase domain containing protein 0.0316 0.3245 0.5394
Echinococcus multilocularis mitogen activated protein kinase 14 0.0529 0.6016 0.6016
Echinococcus multilocularis mitogen activated protein kinase 11 0.0529 0.6016 0.6016
Onchocerca volvulus 0.0316 0.3245 0.5
Echinococcus multilocularis mitogen activated protein kinase 11 0.0529 0.6016 0.6016
Loa Loa (eye worm) hypothetical protein 0.0277 0.2734 0.4545
Echinococcus granulosus discoidin domain receptor 0.0313 0.3206 0.3206
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0529 0.6016 0.5
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0529 0.6016 0.5
Loa Loa (eye worm) TK/DDR protein kinase 0.0277 0.2734 0.4545
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0835 1 1
Schistosoma mansoni apoptosis regulator bax 0.0067 0 0.5
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0529 0.6016 0.5
Echinococcus granulosus mitogen activated protein kinase 14 0.0529 0.6016 0.6016

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 6.387 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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