Detailed information for compound 1598375

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 493.431 | Formula: C26H26Cl2N6
  • H donors: 1 H acceptors: 3 LogP: 6.33 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cc2[nH]c(nc2cc1Cl)[C@@H]1CCCN1c1ncnc(c1)N1CCC(C1)Cc1ccccc1
  • InChi: 1S/C26H26Cl2N6/c27-19-12-21-22(13-20(19)28)32-26(31-21)23-7-4-9-34(23)25-14-24(29-16-30-25)33-10-8-18(15-33)11-17-5-2-1-3-6-17/h1-3,5-6,12-14,16,18,23H,4,7-11,15H2,(H,31,32)/t18?,23-/m0/s1
  • InChiKey: UZQUHNTZIMBUQT-IMMUGOHXSA-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 prolylcarboxypeptidase (angiotensinase C) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni lysosomal Pro-Xaa carboxypeptidase (S28 family) Get druggable targets OG5_130246 All targets in OG5_130246
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130246 All targets in OG5_130246
Schistosoma japonicum IPR008758,Peptidase S28,domain-containing Get druggable targets OG5_130246 All targets in OG5_130246
Schistosoma japonicum IPR008758,Peptidase S28,domain-containing Get druggable targets OG5_130246 All targets in OG5_130246
Schistosoma japonicum ko:K01285 lysosomal Pro-X carboxypeptidase [EC3.4.16.2], putative Get druggable targets OG5_130246 All targets in OG5_130246
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130246 All targets in OG5_130246
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130246 All targets in OG5_130246
Echinococcus granulosus Lysosomal Pro X carboxypeptidase Get druggable targets OG5_130246 All targets in OG5_130246
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase Get druggable targets OG5_130246 All targets in OG5_130246
Brugia malayi Serine carboxypeptidase S28 family protein Get druggable targets OG5_130246 All targets in OG5_130246

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi serine carboxypeptidase S28, putative prolylcarboxypeptidase (angiotensinase C) 496 aa 414 aa 24.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Onchocerca volvulus Alhambra homolog 0.0058 0 0.5
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0112 0.408 0.408
Loa Loa (eye worm) jmjC domain-containing protein 0.012 0.468 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0071 0.0925 0.1976
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.0925 0.1313
Echinococcus granulosus jumonji domain containing protein 0.0081 0.1721 0.1721
Toxoplasma gondii PHD-finger domain-containing protein 0.0058 0 0.5
Echinococcus multilocularis lysine specific demethylase 5A 0.0071 0.0925 0.0925
Loa Loa (eye worm) hypothetical protein 0.0112 0.408 0.8718
Giardia lamblia PHD finger protein 15 0.0058 0 0.5
Schistosoma mansoni lysosomal Pro-Xaa carboxypeptidase (S28 family) 0.0112 0.408 0.5795
Echinococcus granulosus lysine specific demethylase 5A 0.0071 0.0925 0.0925
Echinococcus multilocularis jumonji domain containing protein 0.0081 0.1721 0.1721
Brugia malayi jmjC domain containing protein 0.0071 0.0925 0.0925
Brugia malayi Serine carboxypeptidase S28 family protein 0.0112 0.408 0.408
Loa Loa (eye worm) hypothetical protein 0.01 0.314 0.6709
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0191 1 1
Loa Loa (eye worm) hypothetical protein 0.0112 0.408 0.8718
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0112 0.408 0.408
Schistosoma mansoni jumonji/arid domain-containing protein 0.0071 0.0925 0.1313
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0191 1 1
Toxoplasma gondii PHD-finger domain-containing protein 0.0058 0 0.5
Schistosoma mansoni jumonji domain containing protein 0.0152 0.7041 1
Plasmodium vivax hypothetical protein, conserved 0.0058 0 0.5
Plasmodium falciparum phd finger protein, putative 0.0058 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0112 0.408 0.8718

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 333 nM Inhibition of human recombinant PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate after 30 mins by fluorescence analysis ChEMBL. 22290078

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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