Detailed information for compound 1122884

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 347.43 | Formula: C21H17NO2S
  • H donors: 2 H acceptors: 2 LogP: 4.37 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc(cc1)C1Sc2ccccc2N=C(C1)c1ccc(cc1)O
  • InChi: 1S/C21H17NO2S/c23-16-9-5-14(6-10-16)19-13-21(15-7-11-17(24)12-8-15)25-20-4-2-1-3-18(20)22-19/h1-12,21,23-24H,13H2
  • InChiKey: MCBGILSXWGMMSH-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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 chromobox protein 0.0075 0.011 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.0024 0.071
Brugia malayi Muscleblind-like protein 0.0161 0.0335 1
Loa Loa (eye worm) hypothetical protein 0.0161 0.0335 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0054 0.1368
Brugia malayi chromobox protein homolog 3 0.0042 0.0024 0.0432
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.3866 1 0.5
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.3281 0.8474 0.5
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0045 0.0032 1
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.3866 1 0.5
Trichomonas vaginalis chromobox protein, putative 0.0045 0.0032 0.0969
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0054 0.1368
Loa Loa (eye worm) hypothetical protein 0.0161 0.0335 1
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.3866 1 0.5
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.3866 1 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0054 0.162
Loa Loa (eye worm) hypothetical protein 0.0054 0.0054 0.162
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.3866 1 0.5
Loa Loa (eye worm) heterochromatin protein 1 0.0075 0.011 0.3288
Schistosoma mansoni chromobox protein 0.0075 0.011 1
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.3866 1 0.5
Trichomonas vaginalis chromobox protein, putative 0.0045 0.0032 0.0969
Loa Loa (eye worm) hypothetical protein 0.0037 0.001 0.0291
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.3866 1 0.5
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0042 0.0024 0.7399
Trichomonas vaginalis chromobox protein, putative 0.0075 0.011 1
Trichomonas vaginalis chromobox protein, putative 0.0075 0.011 1
Echinococcus multilocularis muscleblind protein 0.0161 0.0335 1
Echinococcus granulosus muscleblind protein 0.0161 0.0335 1
Echinococcus multilocularis muscleblind protein 1 0.0161 0.0335 1
Brugia malayi Heterochromatin protein 1 0.0075 0.011 0.3087

Activities

Activity type Activity value Assay description Source Reference
ALD50 (ADMET) > 1000 mg kg-1 Acute toxicity in ip dosed mouse ChEMBL. 20163892

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.