Detailed information for compound 1752522

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 497.565 | Formula: C28H23N3O4S
  • H donors: 0 H acceptors: 5 LogP: 4.51 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=C[C@@H]1c2ccccc2N([C@@H](C1(C#N)C#N)c1ccc(cc1)C(=O)OC)S(=O)(=O)c1ccc(cc1)C
  • InChi: 1S/C28H23N3O4S/c1-4-24-23-7-5-6-8-25(23)31(36(33,34)22-15-9-19(2)10-16-22)26(28(24,17-29)18-30)20-11-13-21(14-12-20)27(32)35-3/h4-16,24,26H,1H2,2-3H3/t24-,26-/m1/s1
  • InChiKey: HPHGDQLHKBHUFV-AOYPEHQESA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus granulosus slit 2 protein 0.0354 0.1324 0.1275
Echinococcus granulosus notch 0.0354 0.1324 0.1275
Echinococcus multilocularis neurogenic locus notch protein 0.0354 0.1324 0.1275
Echinococcus multilocularis protein jagged 1 0.0354 0.1324 0.1275
Schistosoma mansoni notch 0.0354 0.1324 0.1324
Loa Loa (eye worm) transcription factor SMAD2 0.0137 0.0412 0.0412
Echinococcus multilocularis fat cadherin tumor suppressor 0.0354 0.1324 0.1275
Loa Loa (eye worm) hypothetical protein 0.0354 0.1324 0.1324
Brugia malayi EGF-like domain containing protein 0.0354 0.1324 0.1324
Echinococcus multilocularis notch 0.0354 0.1324 0.1275
Loa Loa (eye worm) hypothetical protein 0.2416 1 1
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0354 0.1324 0.1324
Loa Loa (eye worm) hypothetical protein 0.0354 0.1324 0.1324
Loa Loa (eye worm) MH2 domain-containing protein 0.0137 0.0412 0.0412
Loa Loa (eye worm) hypothetical protein 0.2416 1 1
Onchocerca volvulus Dual oxidase homolog 0.2416 1 1
Brugia malayi EGF-like domain containing protein 0.0354 0.1324 0.1324
Loa Loa (eye worm) hypothetical protein 0.0354 0.1324 0.1324
Echinococcus granulosus protein jagged 2 0.0354 0.1324 0.1275
Echinococcus multilocularis protein jagged 2 0.0354 0.1324 0.1275
Loa Loa (eye worm) hypothetical protein 0.0354 0.1324 0.1324
Loa Loa (eye worm) hypothetical protein 0.2416 1 1
Loa Loa (eye worm) hypothetical protein 0.2416 1 1
Echinococcus multilocularis fibropellin Ia 0.0354 0.1324 0.1275
Brugia malayi EGF-like domain containing protein 0.0354 0.1324 0.1324
Brugia malayi Calcium binding EGF domain containing protein 0.0354 0.1324 0.1324
Schistosoma mansoni peroxidasin 0.2416 1 1
Loa Loa (eye worm) hypothetical protein 0.0354 0.1324 0.1324
Schistosoma mansoni laminin gamma-3 chain 0.0354 0.1324 0.1324
Brugia malayi Calcium binding EGF domain containing protein 0.0354 0.1324 0.1324
Brugia malayi notch-like transmembrane receptor 0.0354 0.1324 0.1324
Echinococcus multilocularis neurogenic locus notch protein 0.0354 0.1324 0.1275
Loa Loa (eye worm) animal heme peroxidase 0.2416 1 1
Brugia malayi Animal haem peroxidase family protein 0.2416 1 1
Giardia lamblia High cysteine protein 0.0354 0.1324 0.5
Loa Loa (eye worm) Notch2 0.0354 0.1324 0.1324
Brugia malayi Delta serrate ligand family protein 0.0354 0.1324 0.1324
Brugia malayi GCC2 and GCC3 family protein 0.0354 0.1324 0.1324
Schistosoma mansoni notch 0.0354 0.1324 0.1324
Schistosoma mansoni cell polarity protein 0.0354 0.1324 0.1324
Loa Loa (eye worm) hypothetical protein 0.2416 1 1
Brugia malayi Animal haem peroxidase family protein 0.2416 1 1
Brugia malayi EGF-like domain containing protein 0.0354 0.1324 0.1324
Schistosoma mansoni septate junction protein 0.0354 0.1324 0.1324
Loa Loa (eye worm) hypothetical protein 0.0354 0.1324 0.1324
Loa Loa (eye worm) hypothetical protein 0.0354 0.1324 0.1324
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0354 0.1324 0.1324
Loa Loa (eye worm) hypothetical protein 0.0354 0.1324 0.1324
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.0076 0.0076
Brugia malayi Blistered cuticle protein 3 0.2416 1 1
Loa Loa (eye worm) hypothetical protein 0.0354 0.1324 0.1324
Schistosoma mansoni hypothetical protein 0.0354 0.1324 0.1324
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0056 0.0056
Onchocerca volvulus Peroxidase homolog 0.2416 1 1
Brugia malayi Cadherin domain containing protein 0.0354 0.1324 0.1324
Onchocerca volvulus Peroxidase homolog 0.2416 1 1
Schistosoma mansoni hypothetical protein 0.0354 0.1324 0.1324
Loa Loa (eye worm) hypothetical protein 0.2416 1 1
Onchocerca volvulus 0.2416 1 1
Loa Loa (eye worm) animal heme peroxidase 0.2416 1 1
Brugia malayi Animal haem peroxidase family protein 0.2416 1 1
Echinococcus multilocularis neurogenic locus notch protein 4 0.0354 0.1324 0.1275
Loa Loa (eye worm) hypothetical protein 0.0354 0.1324 0.1324
Loa Loa (eye worm) hypothetical protein 0.0354 0.1324 0.1324
Echinococcus granulosus neurogenic locus notch protein 0.0354 0.1324 0.1275
Onchocerca volvulus 0.2416 1 1
Loa Loa (eye worm) hypothetical protein 0.0354 0.1324 0.1324
Loa Loa (eye worm) hypothetical protein 0.0354 0.1324 0.1324
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0056 0.0056
Echinococcus multilocularis neural cadherin 0.0354 0.1324 0.1275
Brugia malayi Calcium binding EGF domain containing protein 0.0354 0.1324 0.1324
Echinococcus granulosus protein jagged 2 0.0354 0.1324 0.1275
Echinococcus granulosus neurogenic locus protein delta 0.0354 0.1324 0.1275
Echinococcus granulosus fibropellin Ia 0.0354 0.1324 0.1275
Echinococcus multilocularis neurogenic locus protein delta 0.0354 0.1324 0.1275
Echinococcus multilocularis protein jagged 1 0.0354 0.1324 0.1275
Loa Loa (eye worm) hypothetical protein 0.0354 0.1324 0.1324
Schistosoma mansoni notch 0.0354 0.1324 0.1324
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.0076 0.0076
Onchocerca volvulus Chorion peroxidase homolog 0.2416 1 1
Schistosoma mansoni slit 0.0354 0.1324 0.1324
Schistosoma mansoni hypothetical protein 0.0354 0.1324 0.1324
Toxoplasma gondii EGF family domain-containing protein 0.0354 0.1324 0.5
Loa Loa (eye worm) hypothetical protein 0.2416 1 1
Loa Loa (eye worm) hypothetical protein 0.2416 1 1
Onchocerca volvulus Peroxidasin homolog 0.2416 1 1
Echinococcus multilocularis peroxidasin 0.2416 1 1
Loa Loa (eye worm) hypothetical protein 0.0354 0.1324 0.1324
Echinococcus granulosus neurogenic locus notch protein 0.0354 0.1324 0.1275
Brugia malayi EGF-like domain containing protein 0.0354 0.1324 0.1324
Schistosoma mansoni peroxidasin 0.2416 1 1
Schistosoma mansoni hypothetical protein 0.0354 0.1324 0.1324
Loa Loa (eye worm) hypothetical protein 0.0354 0.1324 0.1324
Loa Loa (eye worm) hypothetical protein 0.0354 0.1324 0.1324
Onchocerca volvulus 0.2416 1 1
Echinococcus granulosus peroxidasin 0.2416 1 1
Loa Loa (eye worm) hypothetical protein 0.0354 0.1324 0.1324
Brugia malayi EGF-like domain containing protein 0.0354 0.1324 0.1324
Schistosoma mansoni notch 0.0354 0.1324 0.1324
Loa Loa (eye worm) animal heme peroxidase 0.2416 1 1
Echinococcus granulosus protein jagged 1 0.0354 0.1324 0.1275
Echinococcus granulosus delta-like protein 1 0.0354 0.1324 0.1275
Loa Loa (eye worm) hypothetical protein 0.0354 0.1324 0.1324
Brugia malayi MH2 domain containing protein 0.0137 0.0412 0.0412
Loa Loa (eye worm) hypothetical protein 0.0354 0.1324 0.1324
Echinococcus granulosus protein jagged 1 0.0354 0.1324 0.1275
Brugia malayi Muscle positioning protein 4 0.0354 0.1324 0.1324
Onchocerca volvulus Peroxidasin homolog 0.2416 1 1
Schistosoma mansoni hypothetical protein 0.0354 0.1324 0.1324
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0056 0.0056
Loa Loa (eye worm) animal heme peroxidase 0.2416 1 1
Echinococcus multilocularis slit 2 protein 0.0354 0.1324 0.1275
Brugia malayi EGF-like domain containing protein 0.0354 0.1324 0.1324
Loa Loa (eye worm) hypothetical protein 0.0354 0.1324 0.1324
Echinococcus granulosus neural cadherin 0.0354 0.1324 0.1275
Loa Loa (eye worm) hypothetical protein 0.0354 0.1324 0.1324
Brugia malayi Animal haem peroxidase family protein 0.2416 1 1
Loa Loa (eye worm) notch protein 0.0354 0.1324 0.1324
Schistosoma mansoni hypothetical protein 0.0354 0.1324 0.1324
Loa Loa (eye worm) hypothetical protein 0.2416 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.0076 0.0076
Loa Loa (eye worm) hypothetical protein 0.2416 1 1
Loa Loa (eye worm) hypothetical protein 0.0057 0.0076 0.0076
Brugia malayi Peroxidasin 0.2416 1 1
Schistosoma mansoni notch 0.0354 0.1324 0.1324
Loa Loa (eye worm) hypothetical protein 0.2416 1 1
Brugia malayi Animal haem peroxidase family protein 0.2416 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0056 0.0056
Loa Loa (eye worm) hypothetical protein 0.2416 1 1
Echinococcus granulosus neurogenic locus notch protein 4 0.0354 0.1324 0.1275
Brugia malayi Cadherin domain containing protein 0.0354 0.1324 0.1324
Loa Loa (eye worm) hypothetical protein 0.2416 1 1
Loa Loa (eye worm) hypothetical protein 0.2416 1 1
Schistosoma mansoni hypothetical protein 0.0354 0.1324 0.1324
Echinococcus multilocularis neurogenic locus protein delta 0.0354 0.1324 0.1275
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0056 0.0056
Loa Loa (eye worm) blistered cuticle protein 3 0.2416 1 1
Schistosoma mansoni notch 0.0354 0.1324 0.1324

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) 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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