Detailed information for compound 342325

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 760.793 | Formula: C31H49N6O12PS
  • H donors: 8 H acceptors: 11 LogP: -1.11 Rotable bonds: 24
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N)[C@H](O)C)CC[S+](C)[O-])NC(=O)[C@H](Cc1ccc(cc1)OP(=O)(O)O)NC(=O)C)C
  • InChi: 1S/C31H49N6O12PS/c1-17(2)15-24(35-29(42)23(33-19(4)39)16-20-8-10-21(11-9-20)49-50(45,46)47)31(44)37-13-6-7-25(37)30(43)34-22(12-14-51(5)48)28(41)36-26(18(3)38)27(32)40/h8-11,17-18,22-26,38H,6-7,12-16H2,1-5H3,(H2,32,40)(H,33,39)(H,34,43)(H,35,42)(H,36,41)(H2,45,46,47)/t18-,22+,23+,24+,25+,26+,51?/m1/s1
  • InChiKey: CZLOZQQIVXXEMF-ZIXNEWLNSA-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 signal transducer and activator of transcription 3 (acute-phase response factor) 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
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0072 0.0806 1
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.015 0.2947 0.2367
Leishmania major hypothetical protein, conserved 0.015 0.2947 0.2367
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0402 0.9849 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0072 0.0806 0.0233
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0047 0.0106 0.5
Echinococcus granulosus lysine specific demethylase 5A 0.0064 0.0591 0.049
Plasmodium falciparum histone acetyltransferase GCN5 0.0043 0 0.5
Echinococcus multilocularis expressed protein 0.0408 1 1
Trypanosoma cruzi Emopamil binding protein, putative 0.015 0.2947 0.2367
Giardia lamblia Histone acetyltransferase GCN5 0.0043 0 0.5
Brugia malayi acetyltransferase, GNAT family protein 0.0158 0.3168 0.2784
Trypanosoma brucei Emopamil binding protein, putative 0.015 0.2947 0.2367
Leishmania major C-8 sterol isomerase-like protein 0.0402 0.9849 1
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0047 0.0106 0.5
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0072 0.0806 0.0233
Onchocerca volvulus 0.015 0.2947 0.5
Loa Loa (eye worm) acetyltransferase 0.0158 0.3168 0.2784
Brugia malayi STAT protein, DNA binding domain containing protein 0.0191 0.4051 0.3737
Echinococcus granulosus histone acetyltransferase KAT2B 0.0154 0.3046 0.2972
Trypanosoma brucei C-8 sterol isomerase, putative 0.0402 0.9849 1
Loa Loa (eye worm) hypothetical protein 0.0402 0.9849 1
Loa Loa (eye worm) hypothetical protein 0.0206 0.4462 0.4182
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0402 0.9849 1
Trichomonas vaginalis bromodomain-containing protein, putative 0.0047 0.0106 0.5
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0158 0.3168 0.6464
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0047 0.0106 0.5
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0158 0.3168 0.2739
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0072 0.0806 0.054
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0072 0.0806 0.0707
Schistosoma mansoni amine GPCR 0.021 0.4578 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0047 0.0106 0.5
Trypanosoma cruzi Emopamil binding protein, putative 0.015 0.2947 0.2367
Leishmania major 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.015 0.2947 0.2367
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0072 0.0806 0.0229
Loa Loa (eye worm) STAT protein 0.0191 0.4051 0.3737
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0064 0.0591 0.049
Trypanosoma cruzi 3-Beta-hydroxysteroid-delta(8), delta(7)-isomerase, putative 0.015 0.2947 0.2367

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.87 uM Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay ChEMBL. 16220982
IC50 (binding) = 9.87000000000001 uM Inhibitory concentration against signal transducer and activator of transcription 3 (stat3) using 5-carboxyfluoresceinyl-Ala-Tyr(PO3H2)-Leu-Pro-Gln-Thr-Val-NH2 by FP assay ChEMBL. 16220982

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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