Detailed information for compound 1388550

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.49 | Formula: C27H24N2O5
  • H donors: 1 H acceptors: 4 LogP: 3.82 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C1C(=C(C(=O)N1Cc1ccncc1)O)C(=O)c1ccc2c(c1)CC(O2)C
  • InChi: 1S/C27H24N2O5/c1-16-13-20-14-19(5-8-22(20)34-16)25(30)23-24(18-3-6-21(33-2)7-4-18)29(27(32)26(23)31)15-17-9-11-28-12-10-17/h3-12,14,16,24,31H,13,15H2,1-2H3
  • InChiKey: XYTUNWBFOBQYPU-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 relaxin/insulin-like family peptide receptor 1 Starlite/ChEMBL No 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0023 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0023 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0023 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0023 1 1
Entamoeba histolytica type A flavoprotein, putative 0.0009 0.1743 0.5
Brugia malayi flavodoxin family protein 0.0009 0.1743 0.1743
Entamoeba histolytica type A flavoprotein, putative 0.0009 0.1743 0.5
Giardia lamblia Nitric oxide synthase, inducible 0.002 0.848 0.5
Treponema pallidum flavodoxin 0.0009 0.1743 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0009 0.1743 0.5
Trypanosoma cruzi p450 reductase, putative 0.0023 1 1
Onchocerca volvulus Basement membrane proteoglycan homolog 0.0006 0 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0023 1 1
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0023 1 1
Onchocerca volvulus 0.0006 0 0.5
Echinococcus granulosus methionine synthase reductase 0.0014 0.4885 0.4885
Leishmania major p450 reductase, putative 0.0023 1 1
Giardia lamblia Hypothetical protein 0.002 0.848 0.5
Schistosoma mansoni NADPH flavin oxidoreductase 0.0012 0.3365 0.3365
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0023 1 1
Echinococcus multilocularis methionine synthase reductase 0.0014 0.4885 0.4885
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0023 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.0023 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0023 1 1
Leishmania major cytochrome P450 reductase, putative 0.002 0.848 0.8159
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0023 1 1
Brugia malayi FAD binding domain containing protein 0.0023 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0011 0.3263 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0014 0.4885 0.4885
Onchocerca volvulus Terribly reduced optic lobes homolog 0.0006 0 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0023 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0011 0.3263 0.5
Brugia malayi FAD binding domain containing protein 0.0014 0.4885 0.4885
Loa Loa (eye worm) hypothetical protein 0.0023 1 1
Chlamydia trachomatis sulfite reductase 0.0014 0.4885 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.0014 0.4885 0.4885
Entamoeba histolytica type A flavoprotein, putative 0.0009 0.1743 0.5
Onchocerca volvulus 0.0006 0 0.5
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0023 1 0.5
Schistosoma mansoni diflavin oxidoreductase 0.0011 0.3263 0.3263
Trichomonas vaginalis sulfite reductase, putative 0.0023 1 1
Plasmodium vivax flavodoxin domain containing protein 0.002 0.848 0.8159
Onchocerca volvulus 0.0006 0 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0023 1 1
Loa Loa (eye worm) flavodoxin family protein 0.0009 0.1743 0.1743
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0023 1 1
Onchocerca volvulus 0.0006 0 0.5
Entamoeba histolytica type A flavoprotein, putative 0.0009 0.1743 0.5
Onchocerca volvulus 0.0006 0 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0023 1 1
Trichomonas vaginalis NADPH fad oxidoreductase, putative 0.002 0.848 0.8159
Onchocerca volvulus Arrow homolog 0.0006 0 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0023 1 1
Onchocerca volvulus 0.0006 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

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

No literature references available for this target.

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