Detailed information for compound 1268896

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 394.836 | Formula: C15H15ClN6O3S
  • H donors: 2 H acceptors: 5 LogP: 1.51 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1c[nH]c2c(c1)nc(n2)SC(C(=O)c1c(N)n(C)c(=O)n(c1=O)C)C
  • InChi: 1S/C15H15ClN6O3S/c1-6(26-14-19-8-4-7(16)5-18-12(8)20-14)10(23)9-11(17)21(2)15(25)22(3)13(9)24/h4-6H,17H2,1-3H3,(H,18,19,20)
  • InChiKey: VSWCUAISMDYQSS-UHFFFAOYSA-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 ataxin 2 Starlite/ChEMBL No 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
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0024 0.1234 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0024 0.1234 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.003 0.237 0.1295
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.237 0.1295
Echinococcus granulosus thioredoxin glutathione reductase 0.0071 1 1
Loa Loa (eye worm) hypothetical protein 0.003 0.237 0.2136
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0024 0.1234 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0071 1 1
Treponema pallidum NADH oxidase 0.0024 0.1234 0.5
Trichomonas vaginalis glutathione reductase, putative 0.0024 0.1234 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.237 0.1295
Brugia malayi hypothetical protein 0.002 0.0319 0.0319
Plasmodium vivax glutathione reductase, putative 0.0071 1 1
Leishmania major trypanothione reductase 0.0071 1 1
Plasmodium falciparum glutathione reductase 0.0071 1 1
Trypanosoma brucei trypanothione reductase 0.0071 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.237 0.1295
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0024 0.1234 0.5
Leishmania major hypothetical protein, conserved 0.003 0.237 0.1295
Loa Loa (eye worm) glutathione reductase 0.0071 1 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0071 1 1
Plasmodium vivax thioredoxin reductase, putative 0.0071 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0024 0.1234 0.5
Toxoplasma gondii thioredoxin reductase 0.0071 1 1
Brugia malayi Thioredoxin reductase 0.0071 1 1
Brugia malayi hypothetical protein 0.003 0.237 0.237
Trypanosoma cruzi trypanothione reductase, putative 0.0071 1 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0024 0.1234 0.1234
Plasmodium falciparum thioredoxin reductase 0.0071 1 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0024 0.1234 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.003 0.237 0.1295
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0024 0.1234 0.5
Giardia lamblia NADH oxidase lateral transfer candidate 0.0024 0.1234 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.003 0.237 0.1295
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.237 0.1295
Loa Loa (eye worm) thioredoxin reductase 0.0071 1 1
Trichomonas vaginalis mercuric reductase, putative 0.0024 0.1234 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.2753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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