Detailed information for compound 221574

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 282.334 | Formula: C18H18O3
  • H donors: 2 H acceptors: 3 LogP: 4.07 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(C)c(c(c1)C)C(=O)/C=C/c1ccc(c(c1)O)O
  • InChi: 1S/C18H18O3/c1-11-8-12(2)18(13(3)9-11)16(20)7-5-14-4-6-15(19)17(21)10-14/h4-10,19,21H,1-3H3/b7-5+
  • InChiKey: KQWCHFICGLBIJY-FNORWQNLSA-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
Rattus norvegicus Arachidonate 5-lipoxygenase Starlite/ChEMBL 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
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
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

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
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0194 0.1761 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0194 0.1761 0.5
Brugia malayi Dihydrofolate reductase 0.0508 0.7602 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0508 0.7602 0.4075
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0508 0.7602 0.4075
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0425 0.6064 0.4101
Loa Loa (eye worm) dihydrofolate reductase 0.0508 0.7602 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0194 0.1761 0.5
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.0636 1 0.5
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0628 0.9838 1
Echinococcus multilocularis dihydrofolate reductase 0.0508 0.7602 1
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0628 0.9838 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0194 0.1761 0.5
Schistosoma mansoni lipoxygenase 0.0142 0.0798 0.105
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0508 0.7602 0.6505
Treponema pallidum penicillin-binding protein (pbp-1) 0.0636 1 1
Brugia malayi dihydrofolate reductase family protein 0.0508 0.7602 0.5
Schistosoma mansoni dihydrofolate reductase 0.0508 0.7602 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0194 0.1761 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0194 0.1761 0.5
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0628 0.9838 1
Echinococcus granulosus dihydrofolate reductase 0.0508 0.7602 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 400 nM In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined ChEMBL. 8254620
IC50 (binding) = 400 nM In vitro inhibition against 5-lipoxygenase in RBL-1 cells was determined ChEMBL. 8254620
IC50 (binding) = 280 uM Inhibition of Prostaglandin G/H synthase activity in sheep seminal vesicle was determined ChEMBL. 8254620

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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