Detailed information for compound 1589532

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 446.892 | Formula: C24H22ClF3N2O
  • H donors: 2 H acceptors: 1 LogP: 5.85 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@H]([C@H](c1ccc(cc1)c1ccccc1)C)N)NC(C(F)(F)F)c1ccc(cc1)Cl
  • InChi: 1S/C24H22ClF3N2O/c1-15(16-7-9-18(10-8-16)17-5-3-2-4-6-17)21(29)23(31)30-22(24(26,27)28)19-11-13-20(25)14-12-19/h2-15,21-22H,29H2,1H3,(H,30,31)/t15-,21-,22?/m0/s1
  • InChiKey: SYJKZXQWLHDTBT-NCMGMYTPSA-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
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase Get druggable targets OG5_130246 All targets in OG5_130246
Schistosoma mansoni lysosomal Pro-Xaa carboxypeptidase (S28 family) 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
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
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 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
Schistosoma japonicum IPR008758,Peptidase S28,domain-containing 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

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
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0205 0.9706 0.9706
Giardia lamblia Hypothetical protein 0.0123 0.2852 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.0123 0.2852 0.5
Brugia malayi Serine carboxypeptidase S28 family protein 0.0112 0.1968 0.5
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0208 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0205 0.9706 0.9706
Giardia lamblia Hypothetical protein 0.0123 0.2852 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0205 0.9706 0.9706
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0208 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0205 0.9706 0.9706
Loa Loa (eye worm) hypothetical protein 0.0205 0.9706 0.9633
Loa Loa (eye worm) hypothetical protein 0.0208 1 1
Mycobacterium ulcerans hypothetical protein 0.0123 0.2852 0.5
Schistosoma mansoni 6-phosphofructokinase 0.0208 1 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0208 1 1
Loa Loa (eye worm) hypothetical protein 0.0119 0.2557 0.0733
Onchocerca volvulus 0.0208 1 0.5
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.0123 0.2852 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0208 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0208 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 32 nM Inhibition of recombinant human PrCP using Mca-Ala-Pro-Lys(Dnp)-OH as substrate measured for 30 mins by continuous fluorometric assay ChEMBL. 22079761

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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