Detailed information for compound 933601

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 432.465 | Formula: C26H24O6
  • H donors: 2 H acceptors: 4 LogP: 4.99 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Oc1ccc(cc1OCc1ccc(cc1)C)/C=C/C(=O)O)CCc1cccc(c1)O
  • InChi: 1S/C26H24O6/c1-18-5-7-21(8-6-18)17-31-24-16-20(10-13-25(28)29)9-12-23(24)32-26(30)14-11-19-3-2-4-22(27)15-19/h2-10,12-13,15-16,27H,11,14,17H2,1H3,(H,28,29)/b13-10+
  • InChiKey: REXCTPLATXMIIV-JLHYYAGUSA-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 aldo-keto reductase family 1, member C3 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
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major aldo-keto reductase-like protein aldo-keto reductase family 1, member C3 323 aa 325 aa 34.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni fatty-acid amide hydrolase 0.0415 0.2373 1
Mycobacterium ulcerans amidase 0.005 0.0177 0.0177
Echinococcus granulosus fatty acid amide hydrolase 1 0.0415 0.2373 1
Trypanosoma cruzi amidase, putative 0.005 0.0177 0.1115
Echinococcus granulosus fatty acid amide hydrolase 1 0.0415 0.2373 1
Mycobacterium tuberculosis Probable amidase AmiD (acylamidase) (acylase) 0.005 0.0177 0.0177
Mycobacterium ulcerans amidase 0.005 0.0177 0.0177
Trichomonas vaginalis conserved hypothetical protein 0.0284 0.1584 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0415 0.2373 1
Trichomonas vaginalis conserved hypothetical protein 0.0284 0.1584 1
Trypanosoma brucei monoglyceride lipase, putative 0.0284 0.1584 1
Echinococcus granulosus patatin phospholipase domain containing protein 0.0097 0.0459 0.1934
Loa Loa (eye worm) amidase 0.005 0.0177 0.0744
Schistosoma mansoni amidase 0.0415 0.2373 1
Echinococcus multilocularis patatin phospholipase domain containing protein 0.0097 0.0459 0.1934
Schistosoma mansoni glutamyl-tRNA(Gln) amidotransferase subunit A 0.005 0.0177 0.0744
Brugia malayi Amidase family protein 0.005 0.0177 0.0744
Trypanosoma brucei fatty-acid amide hydrolase, putative 0.005 0.0177 0.1115
Plasmodium falciparum lysophospholipase, putative 0.0284 0.1584 1
Loa Loa (eye worm) hypothetical protein 0.0415 0.2373 1
Onchocerca volvulus 0.0097 0.0459 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0284 0.1584 0.5
Giardia lamblia Protein phosphatase methylesterase-1 0.0021 0 0.5
Mycobacterium tuberculosis Probable amidase AmiB2 (aminohydrolase) 0.005 0.0177 0.0177
Mycobacterium leprae PROBABLE AMIDASE AMIC (AMINOHYDROLASE) 0.005 0.0177 0.1033
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0284 0.1584 1
Schistosoma mansoni neuropathy target esterase/swiss cheese-related protein 0.009 0.0415 0.1747
Mycobacterium tuberculosis Probable amidase AmiA2 (aminohydrolase) 0.005 0.0177 0.0177
Giardia lamblia ENC6 protein 0.0021 0 0.5
Trypanosoma cruzi monoglyceride lipase, putative 0.0284 0.1584 1
Mycobacterium tuberculosis Possible lysophospholipase 0.0304 0.1709 0.1709
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0284 0.1584 1
Toxoplasma gondii hypothetical protein 0.0021 0 0.5
Chlamydia trachomatis glutamyl-tRNA(Gln) amidotransferase subunit A 0.005 0.0177 0.5
Mycobacterium ulcerans hypothetical protein 0.0284 0.1584 0.1584
Plasmodium falciparum lysophospholipase, putative 0.0284 0.1584 1
Brugia malayi amidase 0.0415 0.2373 1
Loa Loa (eye worm) amidase 0.005 0.0177 0.0744
Mycobacterium tuberculosis Conserved protein 0.0097 0.0459 0.0459
Toxoplasma gondii hydrolase, alpha/beta fold family protein 0.0021 0 0.5
Mycobacterium tuberculosis Possible amidase (aminohydrolase) 0.005 0.0177 0.0177
Mycobacterium ulcerans amidase 0.005 0.0177 0.0177
Echinococcus multilocularis glutamyl tRNA(Gln) amidotransferase subunit A 0.005 0.0177 0.0744
Toxoplasma gondii hydrolase, alpha/beta fold family protein 0.0021 0 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0415 0.2373 1
Echinococcus granulosus glutamyl tRNAGln amidotransferase subunit A 0.005 0.0177 0.0744
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0284 0.1584 1
Schistosoma mansoni fatty-acid amide hydrolase 0.005 0.0177 0.0744
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.005 0.0177 0.5
Mycobacterium leprae PROBABLE GLUTAMYL-TRNA(GLN) AMIDOTRANSFERASE (SUBUNIT A) GATA (Glu-ADT SUBUNIT A) 0.005 0.0177 0.1033
Treponema pallidum hypothetical protein 0.0084 0.038 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.005 0.0177 0.0744
Mycobacterium ulcerans peptide amidase, GatA 0.005 0.0177 0.0177
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0304 0.1709 1
Trypanosoma cruzi amidase, putative 0.005 0.0177 0.1115
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0284 0.1584 0.5
Mycobacterium ulcerans amidase 0.005 0.0177 0.0177
Plasmodium vivax PST-A protein 0.0284 0.1584 1
Brugia malayi putative amidase 0.005 0.0177 0.0744
Loa Loa (eye worm) hypothetical protein 0.0097 0.0459 0.1934
Mycobacterium ulcerans 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoate hydrolase BphD 0.1681 1 1
Schistosoma mansoni neuropathy target esterase/swiss cheese-related protein 0.009 0.0415 0.1747
Echinococcus multilocularis fatty acid amide hydrolase 1 0.005 0.0177 0.0744
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.005 0.0177 0.4652
Trypanosoma brucei monoglyceride lipase, putative 0.0284 0.1584 1
Mycobacterium ulcerans aspartyl/glutamyl-tRNA amidotransferase subunit A 0.005 0.0177 0.0177
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0284 0.1584 1
Giardia lamblia Hypothetical protein 0.0021 0 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0284 0.1584 1
Plasmodium falciparum esterase, putative 0.0284 0.1584 1
Toxoplasma gondii hypothetical protein 0.0021 0 0.5
Mycobacterium ulcerans amidase 0.005 0.0177 0.0177
Toxoplasma gondii chain a, pp2a-specific methylesterase apo form (pme), putative 0.0021 0 0.5
Mycobacterium tuberculosis Probable amidase AmiC (aminohydrolase) 0.005 0.0177 0.0177
Giardia lamblia Hypothetical protein 0.0021 0 0.5
Leishmania major hypothetical protein, conserved 0.005 0.0177 0.1115
Plasmodium falciparum lysophospholipase, putative 0.0284 0.1584 1
Giardia lamblia Hypothetical protein 0.0021 0 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0284 0.1584 1
Leishmania major monoglyceride lipase, putative 0.0284 0.1584 1
Toxoplasma gondii hypothetical protein 0.0021 0 0.5
Mycobacterium ulcerans lysophospholipase 0.0284 0.1584 0.1584
Brugia malayi Hypothetical UPF0028 protein ZK370.4 in chromosome III, putative 0.0097 0.0459 0.1934
Brugia malayi Amidase family protein 0.005 0.0177 0.0744

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.91 uM Inhibition of AKR1C3 (unknown origin) assessed as dehydrogenase activity of enzyme by NADPH fluorescence assay ChEMBL. 25182963

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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