Detailed information for compound 267510

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 339.411 | Formula: C18H17N3O2S
  • H donors: 1 H acceptors: 1 LogP: 3.07 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1=NN(C(=O)C1)CCOc1ccc2c(c1)Sc1c(N2)cccc1
  • InChi: 1S/C18H17N3O2S/c1-12-10-18(22)21(20-12)8-9-23-13-6-7-15-17(11-13)24-16-5-3-2-4-14(16)19-15/h2-7,11,19H,8-10H2,1H3
  • InChiKey: LFIHTKRASSOFIZ-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens arachidonate 5-lipoxygenase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482

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 1-acyl-sn-glycerol-3-phosphate o-acyltransferase 0.0189 1 1
Echinococcus granulosus 1 acyl sn glycerol 3 phosphate acyltransferase 0.0189 1 1
Echinococcus multilocularis homeobox 0.0181 0.913 0.8326
Leishmania major 1-acyl-sn-glycerol-3-phosphateacyltransferase-like protein, putative 0.0189 1 0.5
Echinococcus multilocularis 1 acyl sn glycerol 3 phosphate acyltransferase 0.0189 1 1
Trypanosoma brucei 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0189 1 0.5
Echinococcus multilocularis 1 acyl sn glycerol 3 phosphate acyltransferase 0.0189 1 1
Schistosoma mansoni lipoxygenase 0.0142 0.4806 0.4806
Plasmodium falciparum 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0189 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0189 1 1
Chlamydia trachomatis glycerol-3-phosphate acyltransferase 0.0189 1 0.5
Loa Loa (eye worm) acyltransferase 0.0189 1 1
Mycobacterium leprae POSSIBLE TRANSMEMBRANE PHOSPHOLIPID BIOSYNTHESIS BIFUNCTIONAL ENZYME PLSC: PUTATIVE L-3-PHOSPHOSERINE PHOSPHATASE (O-PHOSPHOSERI 0.0189 1 0.5
Treponema pallidum lysophosphatidic acid acyltransferase 0.0189 1 0.5
Mycobacterium tuberculosis 1-acylglycerol-3-phosphate O-acyltransferase 0.0189 1 1
Trypanosoma cruzi 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0189 1 0.5
Toxoplasma gondii acyltransferase domain-containing protein 0.0189 1 0.5
Toxoplasma gondii acyltransferase domain-containing protein 0.0189 1 0.5
Mycobacterium ulcerans 1-acylglycerol-3-phosphate O-acyltransferase 0.0189 1 0.5
Echinococcus granulosus 1 acyl sn glycerol 3 phosphate acyltransferase 0.0189 1 1
Schistosoma mansoni transcription factor 0.0181 0.913 0.913
Plasmodium vivax 1-acyl-sn-glycerol-3-phosphate acyltransferase, putative 0.0189 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0189 1 1
Echinococcus granulosus Phospholipid glycerol acyltransferase 0.0189 1 1
Echinococcus multilocularis Phospholipid glycerol acyltransferase 0.0189 1 1
Echinococcus granulosus Msx-like 0.0181 0.913 0.8326
Wolbachia endosymbiont of Brugia malayi 1-acyl-sn-glycerol-3-phosphate acyltransferase 0.0189 1 0.5
Mycobacterium ulcerans bifunctional transmembrane phospholipid biosynthesis enzyme PlsC 0.0189 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.061 uM Inhibition of [14C]-arachidonic acid conversion to 5-HETE by broken cell 5-LO isolated from guinea pig PMN ChEMBL. No reference
IC50 (functional) = 0.061 uM Inhibition of [14C]-arachidonic acid conversion to 5-HETE by broken cell 5-LO isolated from guinea pig PMN ChEMBL. No reference
MIC (functional) = 0.49 uM The ability to inhibit iron-dependent lipid peroxidation of rabbit brain homogenate 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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