Detailed information for compound 67267

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 600.539 | Formula: C30H27F3N2O8
  • H donors: 3 H acceptors: 7 LogP: 1.26 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.NCc1ccc(cc1)COC(=O)[C@@H]1[C@H](Cc2ccccc2)C(=O)N1C(=O)Cc1cccc(c1)C(=O)O
  • InChi: 1S/C28H26N2O6.C2HF3O2/c29-16-19-9-11-20(12-10-19)17-36-28(35)25-23(14-18-5-2-1-3-6-18)26(32)30(25)24(31)15-21-7-4-8-22(13-21)27(33)34;3-2(4,5)1(6)7/h1-13,23,25H,14-17,29H2,(H,33,34);(H,6,7)/t23-,25-;/m0./s1
  • InChiKey: OSJMPVHZSSLXRL-CWAVIJBDSA-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 folate hydrolase (prostate-specific membrane antigen) 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni NAALADASE L peptidase (M28 family) Get druggable targets OG5_128101 All targets in OG5_128101
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128101 All targets in OG5_128101
Candida albicans hypothetical protein Get druggable targets OG5_128101 All targets in OG5_128101
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128101 All targets in OG5_128101
Candida albicans similar to transferrin receptor Get druggable targets OG5_128101 All targets in OG5_128101
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 Get druggable targets OG5_128101 All targets in OG5_128101
Schistosoma japonicum ko:K01301 glutamate carboxypeptidase II [EC3.4.17.21], putative Get druggable targets OG5_128101 All targets in OG5_128101
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128101 All targets in OG5_128101

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
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0802 1 1
Mycobacterium tuberculosis Probable peptidase 0.0064 0.0619 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.027 0.3237 1
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0064 0.0619 0.0203
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0044 0.0373 0.0076
Echinococcus multilocularis prolyl endopeptidase 0.0064 0.0619 0.0255
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0107 0.1168 0.0776
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0064 0.0619 0.5
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.027 0.3237 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.1932 0.1683
Echinococcus multilocularis acylamino acid releasing enzyme 0.0064 0.0619 0.0255
Echinococcus multilocularis Dipeptidyl peptidase 9 0.027 0.3237 0.2975
Brugia malayi prolyl oligopeptidase family protein 0.027 0.3237 0.2975
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0064 0.0619 1
Brugia malayi prolyl oligopeptidase family protein 0.0064 0.0619 0.0255
Brugia malayi prolyl oligopeptidase family protein 0.0064 0.0619 0.0255
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.027 0.3237 0.2937
Loa Loa (eye worm) hypothetical protein 0.0064 0.0619 0.033
Entamoeba histolytica prolyl oligopeptidase family protein 0.0064 0.0619 0.5
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0064 0.0619 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0064 0.0619 0.0203
Loa Loa (eye worm) hypothetical protein 0.0064 0.0619 0.033
Trichomonas vaginalis conserved hypothetical protein 0.0064 0.0619 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0064 0.0619 0.033
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0802 1 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.027 0.3237 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0802 1 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.027 0.3237 1
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0163 0.1881 0.1566
Plasmodium vivax hypothetical protein, conserved 0.0064 0.0619 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0802 1 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0064 0.0619 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0064 0.0619 0.0255
Loa Loa (eye worm) hypothetical protein 0.0206 0.243 0.2196
Giardia lamblia Alanyl dipeptidyl peptidase 0.0064 0.0619 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0064 0.0619 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.027 0.3237 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0064 0.0619 0.5
Echinococcus granulosus acylamino acid releasing enzyme 0.0064 0.0619 0.0255
Giardia lamblia Alanyl dipeptidyl peptidase 0.0064 0.0619 0.5
Echinococcus granulosus prolyl endopeptidase 0.0064 0.0619 0.0255
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0064 0.0619 0.0203
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0064 0.0619 1
Brugia malayi hypothetical protein 0.0206 0.243 0.2136
Loa Loa (eye worm) hypothetical protein 0.0152 0.1743 0.1489
Loa Loa (eye worm) hypothetical protein 0.0111 0.1218 0.0947
Entamoeba histolytica hypothetical protein, conserved 0.0064 0.0619 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0064 0.0619 0.5
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0064 0.0619 1
Plasmodium falciparum peptidase, putative 0.0064 0.0619 0.5
Loa Loa (eye worm) hypothetical protein 0.0064 0.0619 0.033
Echinococcus granulosus Dipeptidyl peptidase 9 0.027 0.3237 0.2975
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.027 0.3237 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0802 1 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0064 0.0619 0.0203

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.34 uM Concentration required for inhibition of 50% of the cleavage of para-nitroanilide from MeO-Suc-Arg-Pro-Tyr-pNA.HCl by Prostate specific antigen PSA ChEMBL. No reference
IC50 (functional) = 1.34 uM Concentration required for inhibition of 50% of the cleavage of para-nitroanilide from MeO-Suc-Arg-Pro-Tyr-pNA.HCl by Prostate specific antigen PSA 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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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