Detailed information for compound 1513942

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 278.302 | Formula: C18H14O3
  • H donors: 0 H acceptors: 2 LogP: 3.79 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)c1ccc2c(c1)oc(=O)c(c2)C(=O)C
  • InChi: 1S/C18H14O3/c1-11-3-5-13(6-4-11)14-7-8-15-9-16(12(2)19)18(20)21-17(15)10-14/h3-10H,1-2H3
  • InChiKey: RJZLPTVYFLCCEJ-UHFFFAOYSA-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 hydroxysteroid (11-beta) dehydrogenase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable oxidoreductase Get druggable targets OG5_132866 All targets in OG5_132866
Mycobacterium ulcerans short chain dehydrogenase Get druggable targets OG5_132866 All targets in OG5_132866

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum steroid dehydrogenase, putative hydroxysteroid (11-beta) dehydrogenase 1 292 aa 250 aa 24.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei hexokinase 0.0554 0.9085 0.5
Trypanosoma cruzi hexokinase, putative 0.0554 0.9085 0.5
Brugia malayi hexokinase 0.0554 0.9085 1
Loa Loa (eye worm) hexokinase 0.0172 0.2693 0.2964
Loa Loa (eye worm) hypothetical protein 0.0378 0.6142 0.6761
Echinococcus multilocularis hexokinase 0.0554 0.9085 1
Onchocerca volvulus 0.0348 0.5636 0.6203
Entamoeba histolytica hexokinase 1 0.0554 0.9085 0.5
Loa Loa (eye worm) hypothetical protein 0.0176 0.2772 0.3051
Echinococcus granulosus hexokinase 0.0554 0.9085 1
Toxoplasma gondii hexokinase 0.0554 0.9085 0.5
Echinococcus granulosus hexokinase 0.0554 0.9085 1
Loa Loa (eye worm) hexokinase 0.0348 0.5636 0.6203
Echinococcus multilocularis hexokinase 0.0554 0.9085 1
Brugia malayi Hexokinase family protein 0.0172 0.2693 0.2964
Leishmania major hexokinase, putative 0.0554 0.9085 0.5
Treponema pallidum hexokinase (hxk) 0.0554 0.9085 0.5
Loa Loa (eye worm) hexokinase 0.0554 0.9085 1
Loa Loa (eye worm) hypothetical protein 0.0176 0.2772 0.3051
Trypanosoma brucei hexokinase 0.0554 0.9085 0.5
Plasmodium falciparum hexokinase 0.0554 0.9085 0.5
Brugia malayi hexokinase type II 0.0176 0.2772 0.3051
Plasmodium vivax hexokinase, putative 0.0554 0.9085 0.5
Echinococcus multilocularis hexokinase 0.0554 0.9085 1
Brugia malayi Hexokinase family protein 0.0554 0.9085 1
Loa Loa (eye worm) hexokinase 0.0554 0.9085 1
Leishmania major hexokinase, putative 0.0554 0.9085 0.5
Onchocerca volvulus 0.0554 0.9085 1
Trypanosoma cruzi hexokinase, putative 0.0554 0.9085 0.5
Onchocerca volvulus Hexokinase homolog 0.0348 0.5636 0.6203
Entamoeba histolytica hexokinase 2 0.0554 0.9085 0.5
Trypanosoma brucei hexokinase, putative 0.0554 0.9085 0.5
Echinococcus multilocularis hexokinase type 2 0.0554 0.9085 1
Echinococcus granulosus hexokinase 0.0554 0.9085 1
Onchocerca volvulus 0.0554 0.9085 1
Onchocerca volvulus 0.0554 0.9085 1
Schistosoma mansoni hexokinase 0.0554 0.9085 1
Loa Loa (eye worm) hexokinase type II 0.0554 0.9085 1
Brugia malayi Hexokinase family protein 0.0348 0.5636 0.6203
Echinococcus granulosus hexokinase type 2 0.0554 0.9085 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1237 nM Displacement of [3H]estrone human recombinant 17beta-HSD1 expressed in Escherichia coli BL21 (DE3)-RIL by scintillation counting in presence of bacterial homogenate ChEMBL. 21138273
Inhibition (binding) Displacement of [3H]estradiol human recombinant 17beta-HSD2 expressed in Escherichia coli BL21 (DE3)-RIL at 60 uM by scintillation counting in presence of NAD+ ChEMBL. 21138273
Inhibition (binding) Displacement of [3H]estradiol human recombinant 17beta-HSD2 expressed in Escherichia coli BL21 (DE3)-RIL at 6 uM by scintillation counting in presence of NAD+ ChEMBL. 21138273
Inhibition (binding) Displacement of [3H]estradiol human recombinant 17beta-HSD2 expressed in Escherichia coli BL21 (DE3)-RIL at 0.6 uM by scintillation counting in presence of NAD+ ChEMBL. 21138273
Inhibition (binding) = 40 % Displacement of [3H]estrone human recombinant 17beta-HSD1 expressed in Escherichia coli BL21 (DE3)-RIL at 0.6 uM by scintillation counting in presence of NADPH ChEMBL. 21138273
Inhibition (binding) = 72 % Displacement of [3H]estrone human recombinant 17beta-HSD1 expressed in Escherichia coli BL21 (DE3)-RIL at 6 uM by scintillation counting in presence of NADPH ChEMBL. 21138273
Ki (binding) = 585 nM Displacement of [3H]estrone human recombinant 17beta-HSD1 expressed in Escherichia coli BL21 (DE3)-RIL by competitive inhibition assay in presence of bacterial homogenate ChEMBL. 21138273

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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