Detailed information for compound 949026

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.422 | Formula: C19H25FN4O8
  • H donors: 7 H acceptors: 8 LogP: 0.35 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)N[C@H](C(=O)O)CCCCNC(=O)Nc1ccc(cc1)F
  • InChi: 1S/C19H25FN4O8/c20-11-4-6-12(7-5-11)22-18(31)21-10-2-1-3-13(16(27)28)23-19(32)24-14(17(29)30)8-9-15(25)26/h4-7,13-14H,1-3,8-10H2,(H,25,26)(H,27,28)(H,29,30)(H2,21,22,31)(H2,23,24,32)/t13-,14-/m0/s1
  • InChiKey: HZZHYOBNLVRPHH-KBPBESRZSA-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 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
Candida albicans similar to transferrin receptor 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
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
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 Get druggable targets OG5_128101 All targets in OG5_128101
Candida albicans 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
Echinococcus multilocularis survival motor neuron protein 1 0.0236 0.8941 0.8595
Brugia malayi phosphoinositide-dependent protein kinase I 0.01 0.2464 0.2756
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0163 0.5465 0.3982
Trichomonas vaginalis AGC family protein kinase 0.01 0.2464 0.5
Entamoeba histolytica protein kinase, putative 0.01 0.2464 0.5
Echinococcus multilocularis tumor protein p63 0.0258 1 1
Trichomonas vaginalis AGC family protein kinase 0.01 0.2464 0.5
Loa Loa (eye worm) hypothetical protein 0.0236 0.8941 1
Brugia malayi hypothetical protein 0.0236 0.8941 1
Loa Loa (eye worm) hypothetical protein 0.0152 0.4948 0.3836
Loa Loa (eye worm) hypothetical protein 0.0167 0.5654 0.4926
Echinococcus granulosus survival motor neuron protein 1 0.0236 0.8941 0.8595
Loa Loa (eye worm) hypothetical protein 0.0111 0.2981 0.0798
Schistosoma mansoni serine/threonine protein kinase 0.01 0.2464 0.8827
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0107 0.2792 1
Trichomonas vaginalis AGC family protein kinase 0.01 0.2464 0.5
Onchocerca volvulus 0.0048 0 0.5
Brugia malayi Protein kinase domain containing protein 0.01 0.2464 0.2756

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3 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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