Detailed information for compound 916234

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1308.49 | Formula: C58H97N7O24S
  • H donors: 10 H acceptors: 11 LogP: -2.17 Rotable bonds: 66
    Rule of 5 violations (Lipinski): 4
  • SMILES: O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2)NCCOc1ccccc1C(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@H](C(=O)O)CCC(=O)O
  • InChi: 1S/C58H97N7O24S/c66-50(11-4-3-10-49-53-47(43-90-49)64-58(76)65-53)59-16-19-78-22-24-80-26-28-82-30-32-84-34-36-86-38-40-88-42-41-87-39-37-85-35-33-83-31-29-81-27-25-79-23-21-77-18-14-51(67)60-17-20-89-48-9-2-1-7-44(48)54(70)61-15-6-5-8-45(55(71)72)62-57(75)63-46(56(73)74)12-13-52(68)69/h1-2,7,9,45-47,49,53H,3-6,8,10-43H2,(H,59,66)(H,60,67)(H,61,70)(H,68,69)(H,71,72)(H,73,74)(H2,62,63,75)(H2,64,65,76)/t45-,46-,47-,49-,53-/m0/s1
  • InChiKey: ULKCTSJOJRHWDD-HJXABITDSA-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
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
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
Candida albicans hypothetical protein 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
Schistosoma japonicum ko:K01301 glutamate carboxypeptidase II [EC3.4.17.21], putative 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
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 dihydrofolate reductase 0.3155 1 1
Echinococcus granulosus dihydrofolate reductase 0.3155 1 0.5
Brugia malayi Dihydrofolate reductase 0.3155 1 0.5
Chlamydia trachomatis dihydrofolate reductase 0.3155 1 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.3155 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.3155 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0167 0.0197 0.0185
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1206 0.3607 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1206 0.3607 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.3155 1 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1206 0.3607 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.3155 1 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1206 0.3607 0.5
Schistosoma mansoni dihydrofolate reductase 0.3155 1 1
Loa Loa (eye worm) hypothetical protein 0.0152 0.0149 0.0136
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1206 0.3607 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1206 0.3607 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 10.97 nM Inhibition of human recombinant N-terminal Avi-tagged glutamate carboxypeptidase 2 extracellular domain (44 to 750 amino acids) using pteroyl-di-L-glutamate substrate by HPLC method ChEMBL. 24954515

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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