Detailed information for compound 1174321

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 287.337 | Formula: C14H13N3O2S
  • H donors: 4 H acceptors: 2 LogP: 2.45 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(Nc1cccc(c1)O)N/N=C/c1ccc(cc1)O
  • InChi: 1S/C14H13N3O2S/c18-12-6-4-10(5-7-12)9-15-17-14(20)16-11-2-1-3-13(19)8-11/h1-9,18-19H,(H2,16,17,20)/b15-9+
  • InChiKey: SVLQSLCJOVGEJJ-OQLLNIDSSA-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
Plasmodium vivax enoyl-acyl carrier protein reductase 0.0403 0.8208 1
Echinococcus granulosus survival motor neuron protein 1 0.0486 1 1
Mycobacterium ulcerans short chain dehydrogenase 0.0027 0.004 0.0049
Echinococcus multilocularis survival motor neuron protein 1 0.0486 1 1
Schistosoma mansoni survival motor neuron protein 0.0099 0.16 1
Chlamydia trachomatis enoyl-acyl-carrier protein reductase 0.0403 0.8208 1
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0027 0.004 1
Mycobacterium ulcerans short chain dehydrogenase 0.0027 0.004 0.0049
Loa Loa (eye worm) retinol dehydrogenase 12 0.0027 0.004 0.004
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0027 0.004 0.0049
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0027 0.004 1
Mycobacterium ulcerans 3-oxoacyl-ACP reductase 0.0027 0.004 0.0049
Mycobacterium ulcerans short chain dehydrogenase 0.0027 0.004 0.0049
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0027 0.004 0.0049
Mycobacterium ulcerans short chain dehydrogenase 0.0027 0.004 0.0049
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0027 0.004 0.0049
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.0403 0.8208 1
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0027 0.004 1
Schistosoma mansoni hypothetical protein 0.0099 0.16 1
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0027 0.004 0.0049
Mycobacterium ulcerans short chain dehydrogenase 0.0027 0.004 0.0049
Mycobacterium ulcerans short chain dehydrogenase 0.0027 0.004 0.0049
Mycobacterium ulcerans oxidoreductase 0.0027 0.004 0.0049
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0027 0.004 0.0049
Loa Loa (eye worm) hypothetical protein 0.0027 0.004 0.004
Loa Loa (eye worm) hypothetical protein 0.0486 1 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0027 0.004 0.0049
Plasmodium falciparum enoyl-acyl carrier reductase 0.0403 0.8208 1
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0027 0.004 0.004
Mycobacterium ulcerans short chain dehydrogenase 0.0027 0.004 0.0049
Mycobacterium ulcerans 3-oxoacyl-ACP reductase 0.0027 0.004 0.0049
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0027 0.004 0.0049
Trypanosoma brucei pteridine reductase 1 0.0027 0.004 1
Mycobacterium ulcerans short chain dehydrogenase 0.0027 0.004 0.0049
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.0403 0.8208 1
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.0027 0.004 0.0049
Trichomonas vaginalis hypothetical protein 0.0403 0.8208 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0027 0.004 0.0049
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0027 0.004 0.0049
Mycobacterium ulcerans short chain dehydrogenase 0.0027 0.004 0.0049
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0027 0.004 0.0049
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.0403 0.8208 1
Mycobacterium ulcerans 20-beta-hydroxysteroid dehydrogenase FabG3 0.0027 0.004 0.0049
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0027 0.004 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0027 0.004 0.0049
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.0403 0.8208 1
Leishmania major pteridine reductase 1 0.0027 0.004 1
Mycobacterium ulcerans short chain dehydrogenase 0.0027 0.004 0.0049
Leishmania major oxidoreductase-like protein 0.0027 0.004 1
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0027 0.004 1
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0027 0.004 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.0403 0.8208 1
Mycobacterium ulcerans short chain dehydrogenase 0.0027 0.004 0.0049
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0027 0.004 0.004
Onchocerca volvulus 0.0099 0.16 1
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0027 0.004 0.0049
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0027 0.004 1
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0027 0.004 0.5
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0027 0.004 0.004
Trypanosoma brucei oxidoreductase-like protein 0.0027 0.004 1
Loa Loa (eye worm) oxidoreductase 0.0027 0.004 0.004
Mycobacterium ulcerans short chain dehydrogenase 0.0027 0.004 0.0049
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0099 0.16 0.16
Mycobacterium ulcerans 3-ketoacyl-ACP reductase 0.0027 0.004 0.0049

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.544 Inhibition of N-terminal 6xHis-tagged Homo sapiens (human) recombinant ribonucleotide reductase M2/M1 expressed in Escherichia coli BL21 (DE3) using [3H]CDP as substrate after 30 min ChEMBL. No reference

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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