Detailed information for compound 929149

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 504.622 | Formula: C30H20N2O2S2
  • H donors: 1 H acceptors: 3 LogP: 7.8 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: N#C/C(=C\c1ccc(s1)c1ccc(s1)c1ccc(cc1)N(c1ccccc1)c1ccccc1)/C(=O)O
  • InChi: 1S/C30H20N2O2S2/c31-20-22(30(33)34)19-26-15-16-28(35-26)29-18-17-27(36-29)21-11-13-25(14-12-21)32(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-19H,(H,33,34)/b22-19+
  • InChiKey: AYFGFJMHBPOSIN-ZBJSNUHESA-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 amyloid beta (A4) precursor protein Starlite/ChEMBL References
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131699 All targets in OG5_131699
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131699 All targets in OG5_131699
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131699 All targets in OG5_131699
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi Amyloid A4 extracellular domain containing protein Get druggable targets OG5_131699 All targets in OG5_131699
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
Giardia lamblia Hypothetical protein 0.0644 0.7197 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0278 0.1793 0.5
Giardia lamblia Nitric oxide synthase, inducible 0.0644 0.7197 0.5
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0726 0.8416 1
Plasmodium falciparum nitric oxide synthase, putative 0.0726 0.8416 1
Loa Loa (eye worm) flavodoxin family protein 0.0278 0.1793 0.213
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0448 0.4313 0.1862
Loa Loa (eye worm) hypothetical protein 0.0726 0.8416 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0366 0.3094 0.0117
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0726 0.8416 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0726 0.8416 1
Loa Loa (eye worm) hypothetical protein 0.0291 0.199 0.2364
Chlamydia trachomatis sulfite reductase 0.0448 0.4313 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0726 0.8416 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0726 0.8416 0.7215
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0726 0.8416 0.7215
Toxoplasma gondii flavodoxin domain-containing protein 0.036 0.3012 0.5
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.036 0.3012 0.5
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0726 0.8416 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0726 0.8416 1
Brugia malayi Amyloid A4 extracellular domain containing protein 0.0369 0.3147 0.2044
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0726 0.8416 1
Entamoeba histolytica type A flavoprotein, putative 0.0278 0.1793 0.5
Treponema pallidum flavodoxin 0.0278 0.1793 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0278 0.1793 0.5
Brugia malayi FAD binding domain containing protein 0.0726 0.8416 1
Trichomonas vaginalis sulfite reductase, putative 0.0726 0.8416 1
Schistosoma mansoni cytochrome P450 reductase 0.0726 0.8416 0.7734
Loa Loa (eye worm) FAD binding domain-containing protein 0.0448 0.4313 0.5125
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Brugia malayi flavodoxin family protein 0.0726 0.8416 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0726 0.8416 0.7215
Trypanosoma cruzi p450 reductase, putative 0.0726 0.8416 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0726 0.8416 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.0644 0.7197 0.8159
Entamoeba histolytica type A flavoprotein, putative 0.0278 0.1793 0.5
Leishmania major cytochrome P450 reductase, putative 0.0644 0.7197 0.8159
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0726 0.8416 1
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0726 0.8416 1
Entamoeba histolytica type A flavoprotein, putative 0.0278 0.1793 0.5
Brugia malayi FAD binding domain containing protein 0.0448 0.4313 0.3805
Leishmania major p450 reductase, putative 0.0726 0.8416 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0726 0.8416 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0726 0.8416 0.7215
Plasmodium vivax flavodoxin domain containing protein 0.0644 0.7197 0.8159

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) < 0.41 uM Inhibition of amyloid beta (1-42) aggregation (unknown origin) after 24 hrs by thioflavin T fluorescence method ChEMBL. 25086914
IC50 (binding) = 1.7 uM Inhibition of His-tagged human brain tau 3R MBD aggregation after 16 hrs by thioflavin T fluorescence method ChEMBL. 25086914
Inhibition (binding) = 82 % Inhibition of amyloid beta (1-42) aggregation (unknown origin) at 1 uM after 24 hrs by thioflavin T fluorescence method ChEMBL. 25086914

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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