Detailed information for compound 944857

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.323 | Formula: C18H17BrN4S
  • H donors: 1 H acceptors: 1 LogP: 4.14 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1cccc(c1)N(C(=N)Nc1ccc(c2c1cncc2)Br)C
  • InChi: 1S/C18H17BrN4S/c1-23(12-4-3-5-13(10-12)24-2)18(20)22-17-7-6-16(19)14-8-9-21-11-15(14)17/h3-11H,1-2H3,(H2,20,22)
  • InChiKey: LOYJYMGTCCLZKL-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 Serine carboxypeptidase F41C3.5 precursor 0.0041 0.0039 0.0039
Mycobacterium leprae probable zinc metalloprotease 0.0122 0.0312 0.5
Schistosoma mansoni neprilysin-2 (M13 family) 0.0062 0.0108 0.0108
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0062 0.0108 0.0108
Onchocerca volvulus 0.0459 0.1447 0.9977
Echinococcus multilocularis protein patched 0.1233 0.4058 0.4043
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0041 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0068 0.0127 0.0127
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0041 0.0039 0.0039
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.2995 1 1
Echinococcus multilocularis sterol regulatory element binding protein 0.1233 0.4058 0.4043
Onchocerca volvulus 0.0061 0.0104 0.0458
Loa Loa (eye worm) hypothetical protein 0.0061 0.0104 0.0104
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.2995 1 1
Brugia malayi Protein kinase domain containing protein 0.1429 0.4718 0.4718
Loa Loa (eye worm) hypothetical protein 0.0093 0.0212 0.0212
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0062 0.0108 0.0108
Loa Loa (eye worm) carboxylesterase 0.0068 0.0127 0.0127
Loa Loa (eye worm) hypothetical protein 0.0093 0.0212 0.0212
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.1233 0.4058 0.4058
Loa Loa (eye worm) hypothetical protein 0.0122 0.0312 0.0312
Echinococcus granulosus endothelin converting enzyme 1 0.0122 0.0312 0.0287
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0062 0.0108 0.0108
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.1429 0.4718 0.4718
Loa Loa (eye worm) acetylcholinesterase 1 0.0068 0.0127 0.0127
Loa Loa (eye worm) hypothetical protein 0.0093 0.0212 0.0212
Echinococcus granulosus acetylcholinesterase 0.0068 0.0127 0.0102
Echinococcus granulosus carboxylesterase 5A 0.0068 0.0127 0.0102
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1405 0.4638 1
Brugia malayi CHE-14 protein 0.1233 0.4058 0.4058
Schistosoma mansoni hypothetical protein 0.0032 0.0007 0.0007
Loa Loa (eye worm) hypothetical protein 0.009 0.0204 0.0204
Loa Loa (eye worm) hypothetical protein 0.009 0.0204 0.0204
Loa Loa (eye worm) hypothetical protein 0.0093 0.0212 0.0212
Brugia malayi Carboxylesterase family protein 0.0068 0.0127 0.0127
Loa Loa (eye worm) hypothetical protein 0.0093 0.0212 0.0212
Schistosoma mansoni hypothetical protein 0.0032 0.0007 0.0007
Brugia malayi Peptidase family M13 containing protein 0.0122 0.0312 0.0312
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.2995 1 1
Echinococcus granulosus rho-associated protein kinase 1 0.046 0.145 0.1429
Echinococcus granulosus lysosomal protective protein 0.0041 0.0039 0.0014
Echinococcus granulosus acetylcholinesterase 0.0068 0.0127 0.0102
Onchocerca volvulus 0.046 0.145 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1405 0.4638 1
Loa Loa (eye worm) peptidase family M13 containing protein 0.009 0.0204 0.0204
Loa Loa (eye worm) hypothetical protein 0.0122 0.0312 0.0312
Loa Loa (eye worm) hypothetical protein 0.0068 0.0127 0.0127
Loa Loa (eye worm) hypothetical protein 0.0041 0.0039 0.0039
Schistosoma mansoni neprilysin 0.0032 0.0007 0.0007
Loa Loa (eye worm) hypothetical protein 0.2995 1 1
Loa Loa (eye worm) hypothetical protein 0.009 0.0204 0.0204
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.2995 1 1
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.2995 1 1
Echinococcus multilocularis acetylcholinesterase 0.0068 0.0127 0.0102
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0122 0.0312 0.5
Loa Loa (eye worm) hypothetical protein 0.0093 0.0212 0.0212
Echinococcus granulosus Protein patched homolog 1 0.1233 0.4058 0.4043
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1405 0.4638 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.2995 1 1
Schistosoma mansoni hypothetical protein 0.0032 0.0007 0.0007
Loa Loa (eye worm) hypothetical protein 0.0122 0.0312 0.0312
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0122 0.0312 0.0312
Echinococcus multilocularis acetylcholinesterase 0.0068 0.0127 0.0102
Schistosoma mansoni hypothetical protein 0.0032 0.0007 0.0007
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1405 0.4638 1
Toxoplasma gondii peptidase family M13 protein 0.0122 0.0312 0.5
Echinococcus granulosus sterol regulatory element binding protein 0.1233 0.4058 0.4043
Echinococcus multilocularis endothelin converting enzyme 1 0.0122 0.0312 0.0287
Schistosoma mansoni serine/threonine protein kinase 0.046 0.145 0.145
Schistosoma mansoni patched 1 0.1233 0.4058 0.4058
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0068 0.0127 0.0127
Echinococcus granulosus Niemann Pick C1 protein 0.1233 0.4058 0.4043
Schistosoma mansoni hypothetical protein 0.0032 0.0007 0.0007
Loa Loa (eye worm) peptidase family M13 containing protein 0.009 0.0204 0.0204
Echinococcus multilocularis lysosomal protective protein 0.0041 0.0039 0.0014
Echinococcus multilocularis protein dispatched 1 0.1233 0.4058 0.4043
Loa Loa (eye worm) hypothetical protein 0.1233 0.4058 0.4058
Echinococcus multilocularis carboxylesterase 5A 0.0068 0.0127 0.0102
Echinococcus multilocularis rho associated protein kinase 0.046 0.145 0.1429
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.2995 1 1
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0062 0.0108 0.0108
Brugia malayi Carboxylesterase family protein 0.0068 0.0127 0.0127
Schistosoma mansoni niemann-pick C1 (NPC1) 0.1233 0.4058 0.4058
Loa Loa (eye worm) hypothetical protein 0.009 0.0204 0.0204
Echinococcus multilocularis Niemann Pick C1 protein 0.1233 0.4058 0.4043
Schistosoma mansoni hypothetical protein 0.0032 0.0007 0.0007
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.2995 1 1
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0122 0.0312 0.0312
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0032 0.0007 0.0007

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 14.4 % Displacement of [3H]TCP from rat brain NMDA receptor at 1 uM ChEMBL. 25499436

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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