Detailed information for compound 155060

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 592.747 | Formula: C36H36N2O4S
  • H donors: 1 H acceptors: 3 LogP: 7.33 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cccc(c1)Cn1c(CC(C(=O)O)(C)C)c2c3c1ccc(c3CC(S2)C)OCc1ccc(cn1)c1ccccc1
  • InChi: 1S/C36H36N2O4S/c1-23-17-29-32(42-22-27-14-13-26(20-37-27)25-10-6-5-7-11-25)16-15-30-33(29)34(43-23)31(19-36(2,3)35(39)40)38(30)21-24-9-8-12-28(18-24)41-4/h5-16,18,20,23H,17,19,21-22H2,1-4H3,(H,39,40)
  • InChiKey: RBBJYTRZLITXEF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Arachidonate 5-lipoxygenase Starlite/ChEMBL References
Homo sapiens arachidonate 5-lipoxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus arachidonate 5 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
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing 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
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 Doublecortin family protein 0.0048 0.0686 0.0686
Brugia malayi RNA binding protein 0.0196 0.3665 0.3665
Schistosoma mansoni lipoxygenase 0.0199 0.3734 0.5382
Schistosoma mansoni polycystin 1-related 0.0048 0.0686 0.0715
Echinococcus multilocularis lipoxygenase domain containing protein 0.0048 0.0686 0.0891
Brugia malayi hypothetical protein 0.0048 0.0686 0.0686
Brugia malayi MH2 domain containing protein 0.0358 0.6933 0.6933
Schistosoma mansoni hypothetical protein 0.0162 0.2978 0.4225
Loa Loa (eye worm) hypothetical protein 0.0048 0.0686 0.0686
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0218 0.5
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0175 0.325 1
Echinococcus granulosus tar DNA binding protein 0.0196 0.3665 0.6576
Echinococcus multilocularis GPCR, family 2 0.0162 0.2978 0.5266
Plasmodium falciparum LCCL domain-containing protein 0.0048 0.0686 1
Brugia malayi Smad1 0.0024 0.0219 0.0219
Echinococcus granulosus lipoxygenase domain containing protein 0.0048 0.0686 0.0891
Loa Loa (eye worm) latrophilin receptor protein 2 0.0162 0.2978 0.2978
Loa Loa (eye worm) MH1 domain-containing protein 0.0024 0.0219 0.0219
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0162 0.2978 0.5266
Loa Loa (eye worm) hypothetical protein 0.0024 0.0218 0.0218
Brugia malayi hypothetical protein 0.0016 0.0045 0.0045
Echinococcus multilocularis tar DNA binding protein 0.0196 0.3665 0.6576
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0162 0.2978 0.5266
Brugia malayi MH1 domain containing protein 0.0024 0.0219 0.0219
Toxoplasma gondii LsmAD domain-containing protein 0.0024 0.0218 0.5
Brugia malayi MH2 domain containing protein 0.0024 0.0219 0.0219
Loa Loa (eye worm) MH2 domain-containing protein 0.0358 0.6933 0.6933
Schistosoma mansoni tar DNA-binding protein 0.0196 0.3665 0.5275
Schistosoma mansoni rab6-interacting 0.0048 0.0686 0.0715
Brugia malayi MH1 domain containing protein 0.0024 0.0219 0.0219
Schistosoma mansoni hypothetical protein 0.0349 0.675 1
Echinococcus multilocularis lipoxygenase domain containing protein 0.0048 0.0686 0.0891
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0285 0.5459 1
Brugia malayi TAR-binding protein 0.0196 0.3665 0.3665
Loa Loa (eye worm) doublecortin family protein 0.0048 0.0686 0.0686
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.0218 0.5
Brugia malayi MH2 domain containing protein 0.0024 0.0219 0.0219
Loa Loa (eye worm) Smad1 0.0024 0.0219 0.0219
Schistosoma mansoni lipoxygenase 0.0285 0.5459 0.8023
Echinococcus granulosus GPCR family 2 0.0162 0.2978 0.5266
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0162 0.2978 0.5266
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0218 0.5
Schistosoma mansoni hypothetical protein 0.0048 0.0686 0.0715
Echinococcus multilocularis RUN 0.0048 0.0686 0.0891
Leishmania major hypothetical protein, conserved 0.0024 0.0218 0.5
Brugia malayi Latrophilin receptor protein 2 0.0162 0.2978 0.2978
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0285 0.5459 1
Loa Loa (eye worm) RNA binding protein 0.0196 0.3665 0.3665
Brugia malayi N-terminal motif family protein 0.0175 0.325 0.325
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0162 0.2978 0.5266
Schistosoma mansoni tar DNA-binding protein 0.0196 0.3665 0.5275
Schistosoma mansoni tar DNA-binding protein 0.0196 0.3665 0.5275
Echinococcus granulosus lipoxygenase domain containing protein 0.0048 0.0686 0.0891
Loa Loa (eye worm) MH2 domain-containing protein 0.0024 0.0219 0.0219
Loa Loa (eye worm) hypothetical protein 0.0048 0.0686 0.0686
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0196 0.3665 0.3665
Brugia malayi RNA recognition motif domain containing protein 0.0196 0.3665 0.3665
Schistosoma mansoni rab6-interacting 0.0048 0.0686 0.0715
Loa Loa (eye worm) hypothetical protein 0.0175 0.325 0.325
Brugia malayi Calcitonin receptor-like protein seb-1 0.0511 1 1
Brugia malayi hypothetical protein 0.0024 0.0218 0.0218
Schistosoma mansoni loxhd1 0.0048 0.0686 0.0715
Loa Loa (eye worm) hypothetical protein 0.0162 0.2978 0.2978
Loa Loa (eye worm) hypothetical protein 0.0349 0.675 0.675
Schistosoma mansoni hypothetical protein 0.0162 0.2978 0.4225
Schistosoma mansoni tar DNA-binding protein 0.0196 0.3665 0.5275
Echinococcus multilocularis Polycystic kidney disease protein 0.0048 0.0686 0.0891
Echinococcus granulosus Polycystic kidney disease protein 0.0048 0.0686 0.0891
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0511 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0358 0.6933 0.6933
Loa Loa (eye worm) hypothetical protein 0.0511 1 1
Brugia malayi hypothetical protein 0.0048 0.0686 0.0686
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0162 0.2978 0.2978
Echinococcus granulosus RUN 0.0048 0.0686 0.0891
Loa Loa (eye worm) TAR-binding protein 0.0196 0.3665 0.3665
Schistosoma mansoni hypothetical protein 0.0162 0.2978 0.4225
Schistosoma mansoni hypothetical protein 0.0162 0.2978 0.4225
Brugia malayi latrophilin 2 splice variant baaae 0.0349 0.675 0.675
Schistosoma mansoni tar DNA-binding protein 0.0196 0.3665 0.5275
Plasmodium vivax multidomain scavenger receptor, putative 0.0048 0.0686 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 28 nM In vitro inhibition of LTB4 biosynthesis in [Ca2+]-ionophore-activated human polymorphonuclear leukocytes ChEMBL. 8410991
IC50 (functional) = 28 nM In vitro inhibition of LTB4 biosynthesis in [Ca2+]-ionophore-activated human polymorphonuclear leukocytes ChEMBL. 8410991
IC50 (binding) = 40 nM In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes ChEMBL. 8410991
IC50 (binding) = 40 nM In vitro test for inhibition of 5-lipoxygenase in cell-free preparations from rat PMN leukocytes ChEMBL. 8410991

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

1 literature reference was collected for this gene.

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