Detailed information for compound 916205

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1322.51 | Formula: C59H99N7O24S
  • H donors: 10 H acceptors: 11 LogP: -2.23 Rotable bonds: 67
    Rule of 5 violations (Lipinski): 4
  • SMILES: O=C(CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]1SC[C@@H]2[C@H]1NC(=O)N2)NCCOc1ccccc1CC(=O)NCCCC[C@@H](C(=O)O)NC(=O)N[C@H](C(=O)O)CCC(=O)O
  • InChi: 1S/C59H99N7O24S/c67-51(11-4-3-10-50-55-48(44-91-50)65-59(77)66-55)61-16-19-79-22-24-81-26-28-83-30-32-85-34-36-87-38-40-89-42-41-88-39-37-86-35-33-84-31-29-82-27-25-80-23-21-78-18-14-52(68)62-17-20-90-49-9-2-1-7-45(49)43-53(69)60-15-6-5-8-46(56(72)73)63-58(76)64-47(57(74)75)12-13-54(70)71/h1-2,7,9,46-48,50,55H,3-6,8,10-44H2,(H,60,69)(H,61,67)(H,62,68)(H,70,71)(H,72,73)(H,74,75)(H2,63,64,76)(H2,65,66,77)/t46-,47-,48+,50+,55+/m0/s1
  • InChiKey: GKXYXVKHEPOANF-FXRKMUOVSA-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
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
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
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
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0103 0.5747 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0022 0.0297 0.043
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0022 0.0297 0.043
Loa Loa (eye worm) hypothetical protein 0.0032 0.0977 0.0701
Echinococcus multilocularis voltage gated potassium channel 0.0032 0.0977 0.072
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0111 0.6234 0.6119
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0032 0.0977 0.1145
Loa Loa (eye worm) hypothetical protein 0.0096 0.5257 0.5111
Schistosoma mansoni voltage-gated potassium channel 0.0121 0.6914 1
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0107 0.5976 0.8644
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0111 0.6234 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0022 0.0297 0.043
Schistosoma mansoni voltage-gated potassium channel 0.0032 0.0977 0.1414
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0111 0.6234 0.6291
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0103 0.5747 1
Schistosoma mansoni voltage-gated potassium channel 0.0032 0.0977 0.1414
Loa Loa (eye worm) hypothetical protein 0.0111 0.6242 0.6127
Schistosoma mansoni voltage-gated potassium channel 0.0121 0.6914 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0032 0.0977 0.072
Loa Loa (eye worm) hypothetical protein 0.0152 0.9008 0.8977
Echinococcus granulosus voltage gated potassium channel 0.0032 0.0977 0.1145
Schistosoma mansoni voltage-gated potassium channel 0.0022 0.0297 0.043
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0163 0.9734 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0022 0.0297 0.043
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0022 0.0297 0.043
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0111 0.6234 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0032 0.0977 0.1145

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 28.1 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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