Detailed information for compound 1586084

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 644.669 | Formula: C38H32N2O8
  • H donors: 8 H acceptors: 8 LogP: 7.29 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 3
  • SMILES: Cc1cc2c(C(=O)NCc3ccccc3)c(O)c(cc2c(c1c1c(C)cc2c(c1O)cc(c(c2C(=O)NCc1ccccc1)O)O)O)O
  • InChi: 1S/C38H32N2O8/c1-19-13-23-25(15-27(41)35(45)31(23)37(47)39-17-21-9-5-3-6-10-21)33(43)29(19)30-20(2)14-24-26(34(30)44)16-28(42)36(46)32(24)38(48)40-18-22-11-7-4-8-12-22/h3-16,41-46H,17-18H2,1-2H3,(H,39,47)(H,40,48)
  • InChiKey: MZSUDCMNBZRLAQ-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
Trichomonas vaginalis conserved hypothetical protein 0.0171 0.0651 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0744 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0171 0.0651 0.5
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0171 0.0651 0.5
Loa Loa (eye worm) hypothetical protein 0.042 0.4708 0.4708
Echinococcus granulosus tissue type plasminogen activator 0.0744 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0171 0.0651 0.5
Onchocerca volvulus 0.042 0.4708 0.4708
Trichomonas vaginalis conserved hypothetical protein 0.0171 0.0651 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.042 0.4708 0.4708
Trichomonas vaginalis conserved hypothetical protein 0.0171 0.0651 0.5
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0744 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0171 0.0651 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0171 0.0651 0.5
Giardia lamblia NADPH oxidoreductase, putative 0.0171 0.0651 0.5
Giardia lamblia NADPH oxidoreductase, putative 0.0171 0.0651 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0171 0.0651 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0171 0.0651 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0171 0.0651 0.5
Loa Loa (eye worm) TK/ROR protein kinase 0.0744 1 1
Mycobacterium ulcerans hypothetical protein 0.0131 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0171 0.0651 0.5
Leishmania major hypothetical protein, conserved 0.0744 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0171 0.0651 0.5
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0171 0.0651 0.5
Onchocerca volvulus 0.0289 0.257 0.257
Giardia lamblia NADPH oxidoreductase, putative 0.0171 0.0651 0.5
Toxoplasma gondii kringle domain-containing protein 0.0744 1 0.5
Echinococcus multilocularis tissue type plasminogen activator 0.0744 1 1
Trichomonas vaginalis NAD(P)H dehydrogenase, putative 0.0171 0.0651 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0171 0.0651 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.042 0.4708 0.4708
Brugia malayi Trypsin family protein 0.042 0.4708 0.4708
Brugia malayi Kringle domain containing protein 0.0744 1 1
Loa Loa (eye worm) hypothetical protein 0.042 0.4708 0.4708
Onchocerca volvulus 0.0744 1 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0744 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0744 1 1
Schistosoma mansoni hypothetical protein 0.0744 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of Bcl-xL at 200 uM by 1D 1H NMR binding assay ChEMBL. 19555126
EC50 (functional) = 4.6 uM Cytotoxicity against human H460 cells assessed as cell viability after 72 hrs by ATP-LITE assay ChEMBL. 19555126

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19555126

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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