Detailed information for compound 1030766

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 564.651 | Formula: C33H28N2O5S
  • H donors: 1 H acceptors: 4 LogP: 6.01 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CSc1ccc2c(c1)n(C/C=C/COc1ccc(cc1)C(=O)O)c(=O)n(c2=O)C(c1ccccc1)c1ccccc1
  • InChi: 1S/C33H28N2O5S/c1-41-27-18-19-28-29(22-27)34(20-8-9-21-40-26-16-14-25(15-17-26)32(37)38)33(39)35(31(28)36)30(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-19,22,30H,20-21H2,1H3,(H,37,38)/b9-8+
  • InChiKey: PEDRGXMPMZOSLJ-CMDGGOBGSA-N  


Substructure search Similarity search

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
Brugia malayi PHD-finger family protein 0.0031 0.0625 0.0232
Echinococcus multilocularis PHD finger protein rhinoceros 0.0031 0.0625 0.1543
Schistosoma mansoni hypothetical protein 0.0031 0.0625 0.2288
Loa Loa (eye worm) hypothetical protein 0.0045 0.1234 0.1312
Brugia malayi Bromodomain containing protein 0.0079 0.2694 0.2734
Echinococcus granulosus lysine specific demethylase 5A 0.0039 0.0988 0.2568
Loa Loa (eye worm) hypothetical protein 0.0043 0.1148 0.1211
Echinococcus granulosus chromobox protein 1 0.0073 0.2454 0.6709
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0101 0.3619 1
Loa Loa (eye worm) hypothetical protein 0.004 0.1041 0.1087
Loa Loa (eye worm) hypothetical protein 0.0031 0.0625 0.0603
Brugia malayi Bromodomain containing protein 0.004 0.1038 0.0731
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0031 0.0657 0.2403
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0024 0.0327 0.1196
Trypanosoma cruzi ISWI complex protein 0.0016 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.1072 0.0545
Echinococcus granulosus PHD finger protein rhinoceros 0.0031 0.0625 0.1543
Echinococcus granulosus histone lysine methyltransferase setb 0.0049 0.1426 0.3806
Leishmania major hypothetical protein, conserved 0.0016 0 0.5
Trichomonas vaginalis set domain proteins, putative 0.025 1 1
Onchocerca volvulus 0.0032 0.0691 0.007
Echinococcus granulosus jumonji domain containing protein 0.0043 0.1141 0.2999
Trichomonas vaginalis chromobox protein, putative 0.0073 0.2454 0.2008
Echinococcus multilocularis lysine specific demethylase 5A 0.0037 0.0902 0.2325
Schistosoma mansoni hypothetical protein 0.0022 0.0241 0.0881
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0041 0.1072 0.0477
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.0988 0.3616
Echinococcus multilocularis jumonji domain containing protein 0.0043 0.1141 0.2999
Trypanosoma brucei ISWI complex protein 0.0016 0 0.5
Plasmodium vivax SET domain protein, putative 0.0031 0.0657 1
Trichomonas vaginalis chromobox protein, putative 0.0044 0.1206 0.0687
Loa Loa (eye worm) hypothetical protein 0.0041 0.1072 0.1123
Loa Loa (eye worm) PHD-finger family protein 0.0022 0.0241 0.0156
Schistosoma mansoni bromodomain containing protein 0.0067 0.2165 0.7923
Brugia malayi Heterochromatin protein 1 0.0073 0.2454 0.2443
Trichomonas vaginalis chromobox protein, putative 0.0044 0.1206 0.0687
Echinococcus granulosus zinc finger protein 0.0021 0.0193 0.0322
Loa Loa (eye worm) jmjC domain-containing protein 0.0039 0.0988 0.1026
Giardia lamblia PHD finger protein 15 0.0031 0.0625 0.5
Schistosoma mansoni chromobox protein 0.0073 0.2454 0.8978
Echinococcus granulosus chromobox protein 1 0.0073 0.2454 0.6709
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0219 0.8702 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0691 0.068
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0038 0.0931 0.2407
Echinococcus granulosus peregrin 0.0033 0.0732 0.1845
Schistosoma mansoni jumonji/arid domain-containing protein 0.0039 0.0988 0.3616
Brugia malayi jmjC domain containing protein 0.0101 0.3619 0.3852
Trypanosoma cruzi ISWI complex protein 0.0016 0 0.5
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.003 0.0607 0.1492
Brugia malayi Bromodomain containing protein 0.0033 0.0732 0.0361
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0049 0.1426 0.5219
Loa Loa (eye worm) jmjC domain-containing protein 0.0063 0.2026 0.2233
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0049 0.1426 0.3806
Trichomonas vaginalis chromobox protein, putative 0.0073 0.2454 0.2008
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0063 0.2004 0.5437
Schistosoma mansoni jumonji domain containing protein 0.008 0.2733 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0024 0.0327 0.07
Loa Loa (eye worm) PHD-finger family protein 0.0031 0.0625 0.0603
Echinococcus multilocularis peregrin 0.0033 0.0732 0.1845
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0043 0.1171 0.4286
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0031 0.0657 1
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0024 0.0327 0.07
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0031 0.0625 0.2288
Loa Loa (eye worm) hypothetical protein 0.0075 0.2501 0.2786
Brugia malayi Pre-SET motif family protein 0.0219 0.8702 1
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0031 0.0657 0.1632
Brugia malayi chromobox protein homolog 3 0.0041 0.1072 0.0772
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0063 0.2004 0.5437
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0079 0.029
Loa Loa (eye worm) heterochromatin protein 1 0.0073 0.2454 0.2731
Echinococcus multilocularis chromobox protein 1 0.0073 0.2454 0.6709
Echinococcus multilocularis zinc finger protein 0.0021 0.0193 0.0322
Plasmodium falciparum phd finger protein, putative 0.0031 0.0625 0.5
Schistosoma mansoni methyl-cpg binding protein mbd 0.0018 0.0079 0.029
Brugia malayi Pre-SET motif family protein 0.0031 0.0657 0.027
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0038 0.0931 0.2407
Brugia malayi jmjC domain containing protein 0.0039 0.0988 0.0671
Loa Loa (eye worm) hypothetical protein 0.0049 0.1426 0.1535
Echinococcus multilocularis chromobox protein 1 0.0073 0.2454 0.6709
Onchocerca volvulus 0.0043 0.1171 0.0583
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0101 0.3619 1
Schistosoma mansoni chromobox protein 0.0073 0.2454 0.8978
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0044 0.1206 0.0619
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.1072 0.0545
Loa Loa (eye worm) hypothetical protein 0.0053 0.1565 0.1697
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0049 0.1426 0.5219
Schistosoma mansoni zinc finger protein 0.0021 0.0193 0.0706

Activities

No activities found for this compound.

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

No literature references available for this target.

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