Detailed information for compound 2116839

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 343.066 | Formula: C18H11F2NO4
  • H donors: 3 H acceptors: 5 LogP: 3.88 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 0
  • SMILES: O=C(c1ccc(c(c1O)O)F)c1cccc(n1)c1cccc(c1F)O
  • InChi: InChI=1S/C18H11F2NO4/c19-11-8-7-10(17(24)18(11)25)16(23)13-5-2-4-12(21-13)9-3-1-6-14(22)15(9)20/h1-8,22,24-25H
  • InChiKey: ACRZIJAMHSRKJJ-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 hydroxysteroid (17-beta) dehydrogenase 14 References
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 2 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium parvum hypothetical protein Get druggable targets OG5_131600 All targets in OG5_131600
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis Dehydrogenase:reductase SDR family hydroxysteroid (17-beta) dehydrogenase 2 387 aa 359 aa 24.8 %
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase hydroxysteroid (17-beta) dehydrogenase 14 270 aa 233 aa 31.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei oxidoreductase-like protein 0.002 0.5 0.5
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.002 0.5 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.002 0.5 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.002 0.5 0.5
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.002 0.5 0.5
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.002 0.5 0.5
Onchocerca volvulus 0.002 0.5 0.5
Leishmania major oxidoreductase-like protein 0.002 0.5 0.5
Mycobacterium ulcerans short chain dehydrogenase 0.002 0.5 0.5
Trypanosoma cruzi oxidoreductase-like protein, putative 0.002 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of N-terminal 6His-tagged human human HSD17B14 expressed in Escherichia coli BL21 (DE3) pLysS using E2 substrate and NAD+ incubated for 2 hrs in absence of 0 LITERATURE. 27933965
Inhibition (binding) Inhibition of N-terminal 6His-tagged human human HSD17B14 expressed in Escherichia coli BL21 (DE3) pLysS using E2 substrate and NAD+ incubated for 2 hrs in presence of 0 LITERATURE. 27933965
Inhibition (binding) = 12 % Inhibition of purified human placental cytosolic 17beta-HSD1 at 1 uM using [3H]-E1 substrate and NADH by HPLC based radioactive displacement assay LITERATURE. 27933965
Inhibition (binding) = 48 % Inhibition of purified human placental microsomal 17beta-HSD2 at 1 uM using [3H]-E2 substrate and NAD+ by HPLC based radioactive displacement assay LITERATURE. 27933965
Inhibition (binding) = 76 % Inhibition of N-terminal 6His-tagged human human HSD17B14 expressed in Escherichia coli BL21 (DE3) pLysS at 2 uM using [3H]-E2 substrate and NAD+ incubated for 2 hrs using purified enzyme by fluorimetric assay LITERATURE. 27933965
Ki (binding) = 11 nM Inhibition of N-terminal 6His-tagged human human HSD17B14 expressed in Escherichia coli BL21 (DE3) pLysS using E2 substrate and NAD+ incubated for 2 hrs using purified enzyme by fluorimetric assay LITERATURE. 27933965
Ki (binding) >= 450 nM Inhibition of purified human placental microsomal 17beta-HSD2 using [3H]-E2 substrate and NAD+ by HPLC based radioactive displacement assay LITERATURE. 27933965

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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