Detailed information for compound 1704515

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 464.507 | Formula: C22H25FN2O6S
  • H donors: 3 H acceptors: 4 LogP: 1.03 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H]1O[C@@H](CC(=O)NCc2cccc(c2)F)C[C@H]2[C@@H]1Oc1c2cc(cc1)NS(=O)(=O)C
  • InChi: 1S/C22H25FN2O6S/c1-32(28,29)25-15-5-6-19-17(8-15)18-9-16(30-20(12-26)22(18)31-19)10-21(27)24-11-13-3-2-4-14(23)7-13/h2-8,16,18,20,22,25-26H,9-12H2,1H3,(H,24,27)/t16-,18-,20+,22+/m1/s1
  • InChiKey: YLGJZRRZIRKCJU-MDRHQERFSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni acetylcholinesterase 0.0136 0.0197 0.0197
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0136 0.0197 0.0197
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0136 0.0197 0.0197
Mycobacterium ulcerans methionine aminopeptidase 0.0282 0.2319 1
Echinococcus multilocularis neuroligin 0.0136 0.0197 0.0197
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.0282 0.2319 1
Echinococcus granulosus acetylcholinesterase 0.0807 1 1
Loa Loa (eye worm) hypothetical protein 0.0242 0.1742 0.1576
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.0301 0.2596 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0807 1 1
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0282 0.2319 0.2319
Mycobacterium ulcerans methionine aminopeptidase MapB 0.0282 0.2319 1
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0301 0.2596 0.2596
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0136 0.0197 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0253 0.1894 0.1731
Echinococcus granulosus BC026374 protein S09 family 0.0136 0.0197 0.0197
Loa Loa (eye worm) carboxylesterase 0.0807 1 1
Echinococcus multilocularis acetylcholinesterase 0.0807 1 1
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0301 0.2596 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0243 0.1758 0.1592
Loa Loa (eye worm) methionine aminopeptidase type I 0.0301 0.2596 0.2447
Plasmodium vivax methionine aminopeptidase 1b, putative 0.0301 0.2596 1
Echinococcus granulosus para nitrobenzyl esterase 0.0136 0.0197 0.0197
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0807 1 1
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.0301 0.2596 0.2596
Brugia malayi Carboxylesterase family protein 0.0807 1 1
Onchocerca volvulus 0.0136 0.0197 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0136 0.0197 0.0197
Onchocerca volvulus 0.0136 0.0197 0.5
Brugia malayi Methionine aminopeptidase protein type I 0.0301 0.2596 0.2447
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.0301 0.2596 1
Echinococcus granulosus neuroligin 0.0136 0.0197 0.0197
Echinococcus multilocularis acetylcholinesterase 0.0807 1 1
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.0301 0.2596 0.5
Echinococcus granulosus carboxylesterase 5A 0.0807 1 1
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.0282 0.2319 0.2319
Toxoplasma gondii methionine aminopeptidase 0.0301 0.2596 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.0282 0.2319 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0136 0.0197 0.0197
Onchocerca volvulus 0.0136 0.0197 0.5
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.0301 0.2596 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0136 0.0197 0.0197
Brugia malayi Nuclear hormone receptor-like 1 0.0243 0.1758 0.1592
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.0282 0.2319 1
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.0301 0.2596 0.5
Echinococcus granulosus acetylcholinesterase 0.0807 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0136 0.0197 0.0197
Trypanosoma brucei methionine aminopeptidase, putative 0.0301 0.2596 0.5
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.0282 0.2319 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0136 0.0197 0.0197
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0243 0.1758 0.1592
Onchocerca volvulus 0.0136 0.0197 0.5
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.0282 0.2319 0.5
Loa Loa (eye worm) hypothetical protein 0.0807 1 1
Schistosoma mansoni thyroid hormone receptor 0.0143 0.0288 0.0288
Loa Loa (eye worm) hypothetical protein 0.0807 1 1
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.0282 0.2319 0.2319
Onchocerca volvulus 0.0136 0.0197 0.5
Schistosoma mansoni thyroid hormone receptor 0.0143 0.0288 0.0288
Schistosoma mansoni neuroligin 3 (S09 family) 0.0136 0.0197 0.0197
Treponema pallidum methionine aminopeptidase (map) 0.0282 0.2319 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0143 0.0288 0.0288
Schistosoma mansoni gliotactin 0.0136 0.0197 0.0197
Trichomonas vaginalis spcc417.12 protein, putative 0.0136 0.0197 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0807 1 1
Chlamydia trachomatis methionine aminopeptidase 0.0282 0.2319 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0136 0.0197 0.0197

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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

Bibliographic References

No literature references available for this target.

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