Detailed information for compound 1510446

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.473 | Formula: C27H20N4O3
  • H donors: 3 H acceptors: 4 LogP: 6.35 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)c1ccc(cc1)Nc1nc(Nc2ccc(cc2)Oc2ccccc2)nc2c1cccc2
  • InChi: 1S/C27H20N4O3/c32-26(33)18-10-12-19(13-11-18)28-25-23-8-4-5-9-24(23)30-27(31-25)29-20-14-16-22(17-15-20)34-21-6-2-1-3-7-21/h1-17H,(H,32,33)(H2,28,29,30,31)
  • InChiKey: BPSXSFBIKYMMBD-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 peptidylprolyl cis/trans isomerase, NIMA-interacting 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Theileria parva peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Babesia bovis peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Candida albicans peptidylprolyl cis/trans isomerase isolated by functional complementation of S. cerevisiae ESS1 (YJR017C) which interacts with t Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania donovani peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania braziliensis peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma mansoni rotamase Get druggable targets OG5_128367 All targets in OG5_128367
Schistosoma japonicum ko:K09578 peptidyl-prolyl cis-trans isomerase NIMA-interacting 1, putative Get druggable targets OG5_128367 All targets in OG5_128367
Loa Loa (eye worm) Pin1-type peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Neospora caninum peptidyl-prolyl cis-trans isomerase NIMA- interacting 1, putative Get druggable targets OG5_128367 All targets in OG5_128367
Brugia malayi Pin1-type peptidyl-prolyl cis-trans isomerase, BmPin1 Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania infantum peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus multilocularis expressed protein Get druggable targets OG5_128367 All targets in OG5_128367
Candida albicans peptidylprolyl cis/trans isomerase isolated by functional complementation of S. cerevisiae ESS1 (YJR017C) which interacts with t Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Toxoplasma gondii peptidylprolyl isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Echinococcus granulosus expressed protein Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma brucei gambiense peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania mexicana peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma congolense peptidyl-prolyl cis-trans isomerase/rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase Get druggable targets OG5_128367 All targets in OG5_128367
Trichomonas vaginalis rotamase, putative Get druggable targets OG5_128367 All targets in OG5_128367
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative Get druggable targets OG5_128367 All targets in OG5_128367

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major peptidyl-prolyl cis-trans isomerase, putative peptidylprolyl cis/trans isomerase, NIMA-interacting 1 163 aa 133 aa 27.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0027 0.4801 0.4801
Onchocerca volvulus Bile acid receptor homolog 0.0027 0.4801 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0027 0.4801 0.4801
Schistosoma mansoni RAR-like nuclear receptor 0.0027 0.4801 0.4801
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0027 0.4801 0.4801
Loa Loa (eye worm) hypothetical protein 0.0027 0.4801 0.4801
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0027 0.4801 0.4801
Schistosoma mansoni thyroid hormone receptor 0.0027 0.4801 0.4801
Schistosoma mansoni retinoic acid receptor RXR 0.0027 0.4801 0.4801
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0039 0.9638 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0027 0.4801 0.4801
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0027 0.4801 0.4801
Schistosoma mansoni steroid hormone receptor ad4bp 0.0027 0.4801 0.4801
Echinococcus granulosus FTZ F1 alpha 0.0027 0.4801 0.4801
Loa Loa (eye worm) hypothetical protein 0.0027 0.4801 0.4801
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0027 0.4801 0.4801
Toxoplasma gondii peptidylprolyl isomerase 0.0039 0.9638 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0027 0.4801 0.4801
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0027 0.4801 0.4801
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0027 0.4801 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.4801 0.4801
Brugia malayi nuclear receptor NHR-88 0.0027 0.4801 0.4801
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0027 0.4801 0.4801
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0027 0.4801 0.4801
Echinococcus multilocularis FTZ F1 alpha 0.0027 0.4801 0.4801
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0027 0.4801 0.4801
Schistosoma mansoni thyroid hormone receptor 0.0027 0.4801 0.4801
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0027 0.4801 0.4801
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0027 0.4801 0.4801
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0027 0.4801 0.4801
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0027 0.4801 0.4801
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0027 0.4801 0.4801
Onchocerca volvulus Protein ultraspiracle homolog 0.0027 0.4801 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0027 0.4801 0.4801
Schistosoma mansoni nuclear hormone receptor 0.0027 0.4801 0.4801
Loa Loa (eye worm) hypothetical protein 0.0027 0.4801 0.4801
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0027 0.4801 0.4801
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0027 0.4801 0.4801
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0027 0.4801 0.4801
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0027 0.4801 0.4801
Leishmania major peptidyl-prolyl cis-trans isomerase/rotamase, putative,PPIase, putative 0.0039 0.9638 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.4801 0.4801
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0039 0.9638 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0027 0.4801 0.4801
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0027 0.4801 0.4801
Brugia malayi photoreceptor-specific nuclear receptor 0.0027 0.4801 0.4801
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0027 0.4801 0.4801
Loa Loa (eye worm) hypothetical protein 0.0027 0.4801 0.4801
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0027 0.4801 0.4801
Echinococcus multilocularis ecdysone induced protein 78C 0.0027 0.4801 0.4801
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase/rotamase, putative 0.0039 0.9638 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0027 0.4801 0.4801
Brugia malayi nuclear hormone receptor 0.0027 0.4801 0.4801
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0027 0.4801 0.4801
Loa Loa (eye worm) hypothetical protein 0.0027 0.4801 0.4801
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0027 0.4801 0.4801
Echinococcus multilocularis thyroid hormone receptor alpha 0.0027 0.4801 0.4801
Echinococcus granulosus ecdysone induced protein 78C 0.0027 0.4801 0.4801
Brugia malayi ecdysteroid receptor 0.0027 0.4801 0.4801
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0027 0.4801 0.4801
Loa Loa (eye worm) hypothetical protein 0.0027 0.4801 0.4801
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0027 0.4801 0.4801
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0027 0.4801 0.4801
Schistosoma mansoni coup transcription factor 0.0027 0.4801 0.4801
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0027 0.4801 0.4801
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0027 0.4801 0.4801
Brugia malayi Steroid receptor seven-up type 2 0.0027 0.4801 0.4801
Brugia malayi Nuclear hormone receptor-like 1 0.0027 0.4801 0.4801
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0027 0.4801 0.4801
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0027 0.4801 0.4801
Onchocerca volvulus 0.0027 0.4801 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0027 0.4801 0.4801
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0027 0.4801 0.4801
Brugia malayi steroid hormone receptor 0.0027 0.4801 0.4801
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase 0.0039 0.9638 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0027 0.4801 0.4801
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0027 0.4801 0.4801

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.81 uM Inhibition of human Pin1 using Suc-Ala-Glu-Pro-Phe-pNA as substrate by spectrophotometry ChEMBL. 21504850

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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