Detailed information for compound 994794

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.492 | Formula: C23H29N3O7
  • H donors: 6 H acceptors: 7 LogP: -0.41 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(N[C@H](C(=O)O)CCC(=O)O)N[C@H](C(=O)O)CCCCNCc1cccc2c1cccc2
  • InChi: 1S/C23H29N3O7/c27-20(28)12-11-19(22(31)32)26-23(33)25-18(21(29)30)10-3-4-13-24-14-16-8-5-7-15-6-1-2-9-17(15)16/h1-2,5-9,18-19,24H,3-4,10-14H2,(H,27,28)(H,29,30)(H,31,32)(H2,25,26,33)/t18-,19-/m0/s1
  • InChiKey: YTNCMJNDHZDETK-OALUTQOASA-N  


Substructure search Similarity search

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 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K01301 glutamate carboxypeptidase II [EC3.4.17.21], putative 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
Schistosoma mansoni NAALADASE L peptidase (M28 family) Get druggable targets OG5_128101 All targets in OG5_128101
Candida albicans hypothetical protein 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
Loa Loa (eye worm) 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
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
Brugia malayi leucyl aminopeptidase 0.0011 0.0106 0.0119
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0107 0.6187 1
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0011 0.0106 0.0171
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0015 0.0358 1
Trypanosoma brucei glutaminyl cyclase, putative 0.0011 0.0106 0.5
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0011 0.0106 0.3119
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0015 0.0358 1
Toxoplasma gondii hypothetical protein 0.0011 0.0106 0.5
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0163 0.9748 1
Brugia malayi Peptidase family M28 containing protein 0.0011 0.0106 0.0119
Leishmania major glutaminyl cyclase, putative 0.0011 0.0106 0.5
Loa Loa (eye worm) hypothetical protein 0.0111 0.6439 0.6439
Loa Loa (eye worm) hypothetical protein 0.0152 0.906 0.906
Trichomonas vaginalis conserved hypothetical protein 0.0011 0.0106 0.5
Onchocerca volvulus 0.0136 0.806 0.9753
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0011 0.0106 0.0108
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0011 0.0106 0.0108
Leishmania major hypothetical protein, conserved 0.0011 0.0106 0.5
Trypanosoma cruzi glutaminyl cyclase, putative 0.0011 0.0106 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0149 0.8885 1
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0011 0.0106 0.5
Echinococcus granulosus roundabout 2 0.0015 0.0339 1
Schistosoma mansoni cell adhesion molecule 0.0012 0.019 0.0307
Echinococcus multilocularis roundabout 2 0.0015 0.0339 0.0347
Schistosoma mansoni Fxna peptidase (M28 family) 0.0011 0.0106 0.0171
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0012 0.019 0.5607
Loa Loa (eye worm) hypothetical protein 0.0015 0.0339 0.0339
Trichomonas vaginalis conserved hypothetical protein 0.0011 0.0106 0.5
Loa Loa (eye worm) hypothetical protein 0.0015 0.0339 0.0339
Schistosoma mansoni nephrin 0.0012 0.0149 0.024
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0149 0.8885 0.8885
Trichomonas vaginalis conserved hypothetical protein 0.0011 0.0106 0.5
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0011 0.0106 0.0171
Echinococcus granulosus neuroglian 0.0012 0.0149 0.4393
Onchocerca volvulus Tyrosine kinase homolog 0.014 0.8261 1
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0011 0.0106 0.3119
Schistosoma mansoni nicalin (M28 family) 0.0011 0.0106 0.0171
Loa Loa (eye worm) leucyl aminopeptidase 0.0011 0.0106 0.0106
Loa Loa (eye worm) hypothetical protein 0.0011 0.0106 0.0106
Trypanosoma cruzi glutaminyl cyclase, putative 0.0011 0.0106 0.5
Echinococcus granulosus twitchin 0.0012 0.0149 0.4393
Loa Loa (eye worm) hypothetical protein 0.0012 0.019 0.019
Echinococcus multilocularis neuroglian 0.0012 0.0149 0.0153
Brugia malayi nicalin 0.0011 0.0106 0.0119
Toxoplasma gondii peptidase, M28 family protein 0.0011 0.0106 0.5
Brugia malayi FXNA 0.0011 0.0106 0.0119
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0011 0.0106 0.3119
Loa Loa (eye worm) hypothetical protein 0.0011 0.0106 0.0106
Loa Loa (eye worm) hypothetical protein 0.0011 0.0106 0.0106
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0011 0.0106 0.0108

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 154 nM Inhibition of [131I]DCIT from PSMA in human LNCAP cells ChEMBL. 19111054

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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