Detailed information for compound 150989

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 315.39 | Formula: C16H17N3O2S
  • H donors: 1 H acceptors: 2 LogP: 3.09 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1c1csc(n1)Cc1[nH]cnc1C)OC
  • InChi: 1S/C16H17N3O2S/c1-10-11(18-9-17-10)7-15-19-12(8-22-15)16-13(20-2)5-4-6-14(16)21-3/h4-6,8-9H,7H2,1-3H3,(H,17,18)
  • InChiKey: AROKPBRGMUMVQW-UHFFFAOYSA-N  

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
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0853 0.1351
Onchocerca volvulus 0.0154 0.6316 1
Mycobacterium tuberculosis Conserved protein 0.0037 0.0943 0.0943
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0016 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0037 0.0943 0.0943
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0943 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.159 0.2266
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0943 0.5
Echinococcus granulosus geminin 0.0172 0.7172 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0943 0.1315
Trichomonas vaginalis esterase, putative 0.0037 0.0943 0.5
Mycobacterium leprae Probable lipase LipE 0.0037 0.0943 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0853 0.119
Loa Loa (eye worm) hypothetical protein 0.0037 0.0943 0.1344
Brugia malayi beta-lactamase family protein 0.0037 0.0943 0.1493
Mycobacterium ulcerans beta-lactamase 0.0037 0.0943 0.5
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.0943 0.0943
Loa Loa (eye worm) hypothetical protein 0.0169 0.7015 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0121 0.4835 0.6893
Loa Loa (eye worm) hypothetical protein 0.0035 0.0853 0.1216
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0943 0.1315
Toxoplasma gondii ABC1 family protein 0.0037 0.0943 0.1344
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0943 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0943 0.1493
Loa Loa (eye worm) hypothetical protein 0.0037 0.0943 0.1344
Brugia malayi MH2 domain containing protein 0.0121 0.4835 0.7656
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.0943 0.0943
Brugia malayi hypothetical protein 0.0154 0.6316 1
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.0943 0.0943
Mycobacterium ulcerans hypothetical protein 0.0037 0.0943 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0943 0.5
Brugia malayi beta-lactamase 0.0037 0.0943 0.1493
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0943 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0943 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0169 0.7015 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0943 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0943 0.1344
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0943 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0943 0.1315
Loa Loa (eye worm) hypothetical protein 0.0037 0.0943 0.1344
Schistosoma mansoni hypothetical protein 0.0172 0.7172 1
Leishmania major hypothetical protein, conserved 0.0037 0.0943 1
Loa Loa (eye worm) beta-lactamase 0.0037 0.0943 0.1344
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0943 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0943 0.5
Loa Loa (eye worm) hypothetical protein 0.0169 0.7015 1
Schistosoma mansoni hypothetical protein 0.0172 0.7172 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0943 0.1315
Echinococcus multilocularis geminin 0.0172 0.7172 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.0943 0.0943
Loa Loa (eye worm) transcription factor SMAD2 0.0121 0.4835 0.6893
Loa Loa (eye worm) hypothetical protein 0.0169 0.7015 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.159 0.2517
Loa Loa (eye worm) hypothetical protein 0.0037 0.0943 0.1344
Loa Loa (eye worm) hypothetical protein 0.0051 0.159 0.2266
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.0943 0.0943
Loa Loa (eye worm) hypothetical protein 0.0037 0.0943 0.1344
Toxoplasma gondii hypothetical protein 0.0169 0.7015 1
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0943 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.0943 0.1344
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0943 0.5
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.0943 0.0943
Mycobacterium ulcerans lipase LipD 0.0037 0.0943 0.5
Brugia malayi beta-lactamase family protein 0.0037 0.0943 0.1493
Mycobacterium tuberculosis Conserved protein 0.0037 0.0943 0.0943
Loa Loa (eye worm) hypothetical protein 0.0154 0.6316 0.9003
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.0943 0.0943
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.159 0.2517

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 430 nM Binding affinity towards 5-hydroxytryptamine 3 receptor by displacement of [3H]-2 in Neuroblastoma-Glioma NG-108-15 cells ChEMBL. 2213824

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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