Detailed information for compound 1825603

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 299.28 | Formula: C12H17N3O6
  • H donors: 6 H acceptors: 7 LogP: -3.05 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCC(C(C(C(/C=N\NC(=O)c1ccncc1)O)O)O)O
  • InChi: 1S/C12H17N3O6/c16-6-9(18)11(20)10(19)8(17)5-14-15-12(21)7-1-3-13-4-2-7/h1-5,8-11,16-20H,6H2,(H,15,21)/b14-5-
  • InChiKey: OQAVOTYRCZUZIX-RZNTYIFUSA-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
Toxoplasma gondii type I fatty acid synthase, putative 0.0037 0.1372 0.3708
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0043 0.179 0.4398
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0078 0.4071 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0052 0.2365 0.581
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0052 0.2365 0.0288
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0055 0.2579 0.6337
Onchocerca volvulus Fatty acid synthase homolog 0.0094 0.5133 0.5103
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0055 0.2579 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.005 0.226 0.5551
Onchocerca volvulus 0.009 0.4919 0.4738
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0042 0.1737 0.4267
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0055 0.2579 0.6337
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0037 0.1394 0.3424
Mycobacterium tuberculosis Polyketide synthase Pks2 0.005 0.226 0.5551
Mycobacterium tuberculosis Probable thioesterase TesA 0.0043 0.179 0.4398
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0034 0.1197 0.2941
Mycobacterium ulcerans polyketide synthase 0.0055 0.2579 0.6337
Echinococcus multilocularis muscleblind protein 1 0.0167 1 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0052 0.2365 0.581
Loa Loa (eye worm) hypothetical protein 0.0087 0.471 0.443
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0055 0.2579 0.6337
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0055 0.2579 0.6337
Toxoplasma gondii type I fatty acid synthase, putative 0.0055 0.2579 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0052 0.2365 0.581
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0042 0.1691 0.4155
Loa Loa (eye worm) fatty acid synthase 0.0051 0.2319 0.1913
Loa Loa (eye worm) hypothetical protein 0.0029 0.0849 0.0365
Onchocerca volvulus Huntingtin homolog 0.0137 0.8007 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0052 0.2365 0.581
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0042 0.1691 0.4155
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0021 0.0311 0.0765
Loa Loa (eye worm) hypothetical protein 0.0167 1 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0055 0.2579 0.6337
Mycobacterium ulcerans Type I modular polyketide synthase 0.0052 0.2365 0.581
Loa Loa (eye worm) hypothetical protein 0.0167 1 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0055 0.2579 0.6337
Mycobacterium ulcerans polyketide synthase Pks9 0.0034 0.1197 0.2941
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0052 0.2365 0.581
Brugia malayi hypothetical protein 0.0137 0.8007 0.7464
Echinococcus multilocularis muscleblind protein 0.0167 1 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.003 0.0877 0.2155
Mycobacterium leprae Polyketide synthase Pks13 0.0078 0.4071 1
Echinococcus granulosus muscleblind protein 0.0167 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0137 0.8007 0.7901
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0055 0.2579 0.6337
Mycobacterium ulcerans thioesterase 0.0043 0.179 0.4398
Mycobacterium ulcerans polyketide synthase Pks13 0.0078 0.4071 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0034 0.1197 0.2941
Onchocerca volvulus Huntingtin homolog 0.0137 0.8007 1
Mycobacterium ulcerans polyketide synthase 0.0052 0.2365 0.581
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0049 0.2139 0.5254
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0042 0.1691 0.4155
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0018 0.0102 0.0251
Mycobacterium ulcerans thioesterase TesA 0.0043 0.179 0.4398
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0034 0.1154 0.2574
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0078 0.4071 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.8007 0.7901
Mycobacterium ulcerans Type I modular polyketide synthase 0.0052 0.2365 0.581
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0052 0.2365 0.581
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0052 0.2365 0.581
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0098 0.5453 0.4216
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0049 0.2139 0.1723

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.15 ug ml-1 Antitubercular activity against Mycobacterium tuberculosis BCG ChEMBL. 24246731

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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