Detailed information for compound 18421

Basic information

Technical information
  • TDR Targets ID: 18421
  • Name: (E)-1-(4-bromophenyl)-3-(2,3-dimethoxyphenyl) prop-2-en-1-one
  • MW: 347.203 | Formula: C17H15BrO3
  • H donors: 0 H acceptors: 1 LogP: 4.32 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1OC)/C=C/C(=O)c1ccc(cc1)Br
  • InChi: 1S/C17H15BrO3/c1-20-16-5-3-4-13(17(16)21-2)8-11-15(19)12-6-9-14(18)10-7-12/h3-11H,1-2H3/b11-8+
  • InChiKey: XHKYUIGBJDCYSA-DHZHZOJOSA-N  

Network

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Synonyms

  • (E)-1-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-2-propen-1-one
  • 1-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
  • ZINC05352535
  • 2-Propen-1-one, 1-(4-bromophenyl)-3-(2,3-dimethoxyphenyl)-, (2E)-
  • AIDS-115359
  • AIDS115359

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
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
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

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
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 1.1327 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.6765 0.5936 1
Schistosoma mansoni dihydrofolate reductase 1.1327 1 1
Onchocerca volvulus 0.1875 0.1581 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.6765 0.5936 0.5
Chlamydia trachomatis dihydrofolate reductase 1.1327 1 0.5
Schistosoma mansoni lipoxygenase 0.0142 0.0038 0.0038
Loa Loa (eye worm) dihydrofolate reductase 1.1327 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0892 0.0706 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 1.1327 1 1
Echinococcus granulosus thymidylate synthase 0.1875 0.1581 0.1549
Echinococcus multilocularis dihydrofolate reductase 1.1327 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.6765 0.5936 0.5
Echinococcus multilocularis thymidylate synthase 0.1875 0.1581 0.1549
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.6765 0.5936 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.1875 0.1581 0.1581
Leishmania major dihydrofolate reductase-thymidylate synthase 0.6765 0.5936 0.5
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.1875 0.1581 0.0942
Brugia malayi Dihydrofolate reductase 1.1327 1 1
Brugia malayi thymidylate synthase 0.1875 0.1581 0.0942
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 1.1327 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.6765 0.5936 0.5
Echinococcus granulosus dihydrofolate reductase 1.1327 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.2 uM Percent inhibition of the compound required for elastase release in stimulated human neutrophils ChEMBL. 9871729
IC50 (functional) = 2.2 uM Percent inhibition of the compound required for elastase release in stimulated human neutrophils ChEMBL. 9871729
IC50 (binding) = 6.1 uM Inhibitory concentration required against 5-lipoxygenase activity in cytosolic fractions of human neutrophils ChEMBL. 9871729
IC50 (binding) = 6.1 uM Inhibitory concentration required against 5-lipoxygenase activity in cytosolic fractions of human neutrophils ChEMBL. 9871729
IC50 (functional) = 6.7 uM Inhibitory concentration required for LTB4 synthesis in stimulated human neutrophils ChEMBL. 9871729
IC50 (functional) = 6.7 uM Inhibitory concentration required for LTB4 synthesis in stimulated human neutrophils ChEMBL. 9871729
Inhibition (binding) = 0 % Inhibition of COX-2 activity in intact human monocytes ChEMBL. 9871729
Inhibition (binding) = 0 % Inhibition of COX-2 activity in intact human monocytes ChEMBL. 9871729
Inhibition (functional) = 35.7 % In vivo inhibition of compound required for migration of neutrophils into the mouse pouch at the dose of 100 nmol/pouch ChEMBL. 9871729
Inhibition (functional) = 35.7 % In vivo inhibition of compound required for migration of neutrophils into the mouse pouch at the dose of 100 nmol/pouch ChEMBL. 9871729
Inhibition (functional) = 40 % In vivo inhibition of compound required to inhibit LTB4 levels in zymogen treated mouse air pouch at a dose of 100 nmol/pouch ChEMBL. 9871729
Inhibition (functional) = 40 % In vivo inhibition of compound required to inhibit LTB4 levels in zymogen treated mouse air pouch at a dose of 100 nmol/pouch ChEMBL. 9871729
Inhibition (functional) = 44 % In vivo inhibition of compound required to inhibit TNF-alpha levels in zymogen treated mouse air pouch at a dose of 100 nmol/pouch ChEMBL. 9871729
Inhibition (functional) = 44 % In vivo inhibition of compound required to inhibit TNF-alpha levels in zymogen treated mouse air pouch at a dose of 100 nmol/pouch ChEMBL. 9871729
Inhibition (functional) = 62 % In vivo inhibition of compound required to inhibit PGE-2 levels in zymogen treated mouse air pouch at a dose of 100 nmol/pouch ChEMBL. 9871729
Inhibition (functional) = 62 % In vivo inhibition of compound required to inhibit PGE-2 levels in zymogen treated mouse air pouch at a dose of 100 nmol/pouch ChEMBL. 9871729

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 9871729

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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