Detailed information for compound 1014689

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 491.539 | Formula: C26H29N5O5
  • H donors: 4 H acceptors: 6 LogP: 2.83 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1nc(OC)nc2NCCC(c1ccccc1)c1ccccc1
  • InChi: 1S/C26H29N5O5/c1-35-26-29-23(20-24(30-26)31(15-28-20)25-22(34)21(33)19(14-32)36-25)27-13-12-18(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,15,18-19,21-22,25,32-34H,12-14H2,1H3,(H,27,29,30)/t19-,21-,22-,25-/m1/s1
  • InChiKey: HFDMZGIZJRXFKK-PTGPVQHPSA-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
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0092 0.3002 0.4587
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0606 0.8009
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1072 0.1638
Loa Loa (eye worm) hypothetical protein 0.0179 0.6546 0.7528
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1072 0.1638
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1072 0.1638
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0179 0.6546 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0606 0.0926
Chlamydia trachomatis hypothetical protein 0.0037 0.0757 0.5
Brugia malayi CAAX amino terminal protease family protein 0.0179 0.6546 0.7528
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0556 0.085
Mycobacterium ulcerans hypothetical protein 0.0037 0.0757 1
Toxoplasma gondii CAAX amino terminal protease family protein 0.0037 0.0757 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0606 0.0926
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0092 0.3002 0.4587
Toxoplasma gondii hypothetical protein 0.0037 0.0757 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.1072 0.1233
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0606 0.0926
Entamoeba histolytica CAAX amino terminal protease family 0.0037 0.0757 0.1156
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0179 0.6546 0.6546
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.1072 0.1638
Loa Loa (eye worm) hypothetical protein 0.0092 0.3002 0.3453
Loa Loa (eye worm) hypothetical protein 0.0033 0.0606 0.0697
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0037 0.0757 1
Entamoeba histolytica CAAX prenyl protease family 0.0179 0.6546 1
Mycobacterium tuberculosis Probable integral membrane protein 0.0037 0.0757 1
Onchocerca volvulus 0.0086 0.2758 0.2291
Giardia lamblia Hypothetical protein 0.0179 0.6546 1
Treponema pallidum hypothetical protein 0.0037 0.0757 1
Loa Loa (eye worm) hypothetical protein 0.0092 0.3002 0.3453
Plasmodium falciparum protease, putative 0.0037 0.0757 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0037 0.0757 1
Plasmodium vivax SET domain protein, putative 0.0033 0.0606 0.8009
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0606 0.0926
Trichomonas vaginalis set domain proteins, putative 0.0263 1 1
Entamoeba histolytica CAAX amino terminal protease family 0.0037 0.0757 0.1156
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1072 0.1638
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.1072 0.1638
Mycobacterium ulcerans integral membrane protein 0.0037 0.0757 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0606 0.0926
Mycobacterium ulcerans hypothetical protein 0.0037 0.0757 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0231 0.8695 1
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0037 0.0757 1
Onchocerca volvulus 0.0092 0.3002 0.2551
Brugia malayi Trypsin family protein 0.0092 0.3002 0.3453
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.1072 0.1638
Plasmodium vivax protease, putative 0.0037 0.0757 1
Brugia malayi Pre-SET motif family protein 0.0231 0.8695 1
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0179 0.6546 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0606 0.0926
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0179 0.6546 1
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0179 0.6546 1
Echinococcus granulosus CAAX prenyl protease 2 0.0179 0.6546 1
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0179 0.6546 1
Brugia malayi Pre-SET motif family protein 0.0033 0.0606 0.0697
Echinococcus multilocularis CAAX prenyl protease 2 0.0179 0.6546 1
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0 0.5
Trypanosoma brucei CAAX amino terminal protease, putative 0.0179 0.6546 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.1072 0.1233
Toxoplasma gondii hypothetical protein 0.0037 0.0757 1
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0606 0.0926

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10 uM Antiplasmodial activity against chloroquine and pyrimethamine-resistant Plasmodium falciparum K1 infected mice (Mus musculus) macrophage by reporter dye assay ChEMBL. 17698622
IC50 (functional) < 30 uM Antileishmanial activity against Leishmania donovani MHOMET-67/L82 amastigotes infected in mouse macrophage by reporter dye assay ChEMBL. 17698622
IC50 (functional) < 30 uM Trypanocidal activity against Trypanosoma cruzi Tulahuen C4 trypomastigotes infected in mouse macrophage by reporter dye assay ChEMBL. 17698622
IC50 (functional) = 36 uM Trypanocidal activity against Trypanosoma brucei rhodesiense STIB 900 infected in mouse macrophage by reporter dye assay ChEMBL. 17698622

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 17698622

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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