Detailed information for compound 1579201

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 648.814 | Formula: C38H40N4O4S
  • H donors: 1 H acceptors: 4 LogP: 8.02 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cn1)c1ccc(cc1)Cn1c(CC(C(=O)O)(C)C)c(c2c1ccc(c2)OCc1nc2n(c1)cccc2)SC(C)(C)C
  • InChi: 1S/C38H40N4O4S/c1-37(2,3)47-35-30-19-29(46-24-28-23-41-18-8-7-9-33(41)40-28)15-16-31(30)42(32(35)20-38(4,5)36(43)44)22-25-10-12-26(13-11-25)27-14-17-34(45-6)39-21-27/h7-19,21,23H,20,22,24H2,1-6H3,(H,43,44)
  • InChiKey: HLYCGSYGOOHELT-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
Homo sapiens arachidonate 5-lipoxygenase-activating protein Starlite/ChEMBL References

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
Trypanosoma brucei beta tubulin 0.0055 0 0.5
Trichomonas vaginalis tubulin gamma chain, putative 0.0055 0 0.5
Trypanosoma brucei beta tubulin 0.0055 0 0.5
Leishmania major beta tubulin 0.0055 0 0.5
Leishmania major beta tubulin 0.0055 0 0.5
Loa Loa (eye worm) tubulin beta-4 chain 0.0055 0 0.5
Brugia malayi Tubulin beta-1 chain 0.0055 0 0.5
Giardia lamblia Beta tubulin 0.0055 0 0.5
Loa Loa (eye worm) BEN-1 protein 0.0055 0 0.5
Trypanosoma cruzi beta tubulin, putative 0.0055 0 0.5
Entamoeba histolytica tubulin family protein 0.0055 0 0.5
Leishmania major beta tubulin 0.0055 0 0.5
Leishmania major beta tubulin 0.0055 0 0.5
Loa Loa (eye worm) BEN-1 protein 0.0055 0 0.5
Loa Loa (eye worm) tubulin beta-2A chain 0.0055 0 0.5
Leishmania major beta tubulin 0.0055 0 0.5
Leishmania major beta tubulin 0.0055 0 0.5
Plasmodium falciparum tubulin beta chain 0.0055 0 0.5
Leishmania major beta tubulin 0.0055 0 0.5
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0135 1 1
Leishmania major beta tubulin 0.0055 0 0.5
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.0135 1 1
Leishmania major beta tubulin 0.0055 0 0.5
Brugia malayi beta-tubulin, identical 0.0055 0 0.5
Trypanosoma brucei beta tubulin 0.0055 0 0.5
Leishmania major beta tubulin 0.0055 0 0.5
Trichomonas vaginalis tubulin beta chain, putative 0.0055 0 0.5
Leishmania major beta tubulin 0.0055 0 0.5
Leishmania major beta tubulin 0.0055 0 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.0055 0 0.5
Leishmania major beta tubulin 0.0055 0 0.5
Trypanosoma brucei beta tubulin 0.0055 0 0.5
Trichomonas vaginalis tubulin alpha chain, putative 0.0055 0 0.5
Plasmodium vivax tubulin beta chain, putative 0.0055 0 0.5
Leishmania major beta tubulin 0.0055 0 0.5
Trichomonas vaginalis tubulin epsilon chain, putative 0.0055 0 0.5
Leishmania major beta tubulin 0.0055 0 0.5
Leishmania major beta tubulin 0.0055 0 0.5
Loa Loa (eye worm) tubulin beta chain 0.0055 0 0.5
Trichomonas vaginalis tubulin, putative 0.0055 0 0.5
Entamoeba histolytica tubulin family protein 0.0055 0 0.5
Loa Loa (eye worm) beta-tubulin 0.0055 0 0.5
Loa Loa (eye worm) tubulin beta-1 chain 0.0055 0 0.5
Leishmania major beta tubulin 0.0055 0 0.5
Leishmania major beta tubulin 0.0055 0 0.5
Giardia lamblia Beta tubulin 0.0055 0 0.5
Toxoplasma gondii MAPEG family protein 0.0135 1 1
Giardia lamblia Beta tubulin 0.0055 0 0.5
Schistosoma mansoni microsomal glutathione s-transferase 0.0135 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.4 nM Inhibition of FLAP in human peripheral leukocytes assessed as inhibition of calcium ionophore A23187-induced LTB4 production after 10 mins by ELISA ChEMBL. 22059882
IC50 (binding) = 8.9 nM Displacement of [3H]-3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzylindol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membranes after 1 hr by scintillation counting ChEMBL. 22059882
IC50 (binding) = 552 nM Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 5 hrs by ELISA ChEMBL. 22059882
IC50 (binding) = 980 nM Inhibition of FLAP in human whole blood assessed as inhibition of calcium ionophore A23187-induced LTB4 production preincubated for 15 mins by ELISA ChEMBL. 22059882

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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