Detailed information for compound 285582

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 346.461 | Formula: C21H30O4
  • H donors: 3 H acceptors: 4 LogP: 3.99 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CC1(O)CCCC(C1)/C=C/C(CCCCc1ccccc1)O
  • InChi: 1S/C21H30O4/c22-19(11-5-4-9-17-7-2-1-3-8-17)13-12-18-10-6-14-21(25,15-18)16-20(23)24/h1-3,7-8,12-13,18-19,22,25H,4-6,9-11,14-16H2,(H,23,24)/b13-12+
  • InChiKey: HGDRLKMEWSBKRS-OUKQBFOZSA-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 leukotriene B4 receptor 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
Echinococcus granulosus neuropeptide s receptor 0.0535 0.1993 1
Echinococcus granulosus neuropeptide receptor A26 0.0535 0.1993 1
Brugia malayi Serotonin receptor 0.0564 0.2277 0.3891
Leishmania major C-8 sterol isomerase-like protein 0.0421 0.0862 0.5
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.1344 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1003 0.6624 1
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.1344 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0511 0.1756 0.2652
Echinococcus multilocularis neuropeptide receptor A26 0.0535 0.1993 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.1344 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0421 0.0862 0.1301
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0859 0.5195 1
Loa Loa (eye worm) hypothetical protein 0.0376 0.0418 0.0631
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0421 0.0862 0.0928
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0421 0.0862 0.5
Loa Loa (eye worm) hypothetical protein 0.0376 0.0418 0.0631
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.1344 1 0.5
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0376 0.0418 1
Trichomonas vaginalis hypothetical protein 0.1344 1 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.0421 0.0862 0.5
Loa Loa (eye worm) hypothetical protein 0.0511 0.1756 0.2652
Loa Loa (eye worm) hypothetical protein 0.0714 0.3764 0.5683
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.1344 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0859 0.5195 0.7843
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.1344 1 0.5
Echinococcus multilocularis neuropeptide s receptor 0.0535 0.1993 1
Plasmodium vivax enoyl-acyl carrier protein reductase 0.1344 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.3 uM Compound was tested for inhibition against binding of radioligand [3H]-LTB4 to Leukotriene B4 receptor in human neutrophil membranes ChEMBL. 10782692
IC50 (binding) = 0.3 uM Compound was tested for inhibition against binding of radioligand [3H]-LTB4 to Leukotriene B4 receptor in human neutrophil membranes ChEMBL. 10782692

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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