Detailed information for compound 1764366

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 412.52 | Formula: C23H25FN2O2S
  • H donors: 0 H acceptors: 1 LogP: 4.46 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: FCCn1c2c3ccccc3SC(c2c2c1ccc(c2)OC)C(=O)N(CC)CC
  • InChi: 1S/C23H25FN2O2S/c1-4-25(5-2)23(27)22-20-17-14-15(28-3)10-11-18(17)26(13-12-24)21(20)16-8-6-7-9-19(16)29-22/h6-11,14,22H,4-5,12-13H2,1-3H3
  • InChiKey: UZKHZSTUQXRUJW-UHFFFAOYSA-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
Rattus norvegicus Peripheral-type benzodiazepine receptor 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_129542 All targets in OG5_129542
Echinococcus granulosus translocator protein Get druggable targets OG5_129542 All targets in OG5_129542
Onchocerca volvulus Get druggable targets OG5_129542 All targets in OG5_129542
Brugia malayi TspO/MBR family protein Get druggable targets OG5_129542 All targets in OG5_129542
Onchocerca volvulus Get druggable targets OG5_129542 All targets in OG5_129542
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129542 All targets in OG5_129542
Onchocerca volvulus Get druggable targets OG5_129542 All targets in OG5_129542
Onchocerca volvulus Get druggable targets OG5_129542 All targets in OG5_129542
Mycobacterium ulcerans tryptophan-rich sensory protein Get druggable targets OG5_129542 All targets in OG5_129542
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129542 All targets in OG5_129542
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129542 All targets in OG5_129542
Schistosoma mansoni peripheral-type benzodiazepine receptor Get druggable targets OG5_129542 All targets in OG5_129542
Echinococcus multilocularis translocator protein Get druggable targets OG5_129542 All targets in OG5_129542

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Peripheral-type benzodiazepine receptor   169 aa 156 aa 25.6 %
Echinococcus granulosus vacuolar h atpase Peripheral-type benzodiazepine receptor   169 aa 137 aa 25.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.17 0.9796 0.9796
Echinococcus multilocularis translocator protein 0.0322 0.0184 0.0184
Loa Loa (eye worm) hypothetical protein 0.0322 0.0184 0.0184
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.17 0.9796 0.9796
Schistosoma mansoni peripheral-type benzodiazepine receptor 0.0322 0.0184 0.0184
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0738 0.3086 0.3086
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase-1-like protein 0.0738 0.3086 0.3086
Schistosoma mansoni 6-phosphofructokinase 0.173 1 1
Loa Loa (eye worm) hypothetical protein 0.0322 0.0184 0.0184
Loa Loa (eye worm) hypothetical protein 0.173 1 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.1021 0.5057 1
Trichomonas vaginalis histone deacetylase, putative 0.0296 0 0.5
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.1021 0.5057 1
Toxoplasma gondii histone deacetylase HDAC3 0.0296 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.173 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0296 0 0.5
Mycobacterium ulcerans hypothetical protein 0.1021 0.5057 1
Plasmodium falciparum histone deacetylase 1 0.0296 0 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0296 0 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0296 0 0.5
Toxoplasma gondii histone deacetylase HDAC2 0.0296 0 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.173 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0738 0.3086 0.3086
Loa Loa (eye worm) hypothetical protein 0.0992 0.4854 0.4854
Trichomonas vaginalis histone deacetylase, putative 0.0296 0 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0296 0 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0738 0.3086 0.3086
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.173 1 1
Plasmodium vivax histone deacetylase 1, putative 0.0296 0 0.5
Onchocerca volvulus 0.173 1 1
Echinococcus granulosus translocator protein 0.0322 0.0184 0.0184
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.173 1 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.17 0.9796 0.9796
Loa Loa (eye worm) hypothetical protein 0.0322 0.0184 0.0184
Giardia lamblia Hypothetical protein 0.1021 0.5057 1
Loa Loa (eye worm) hypothetical protein 0.0322 0.0184 0.0184
Trichomonas vaginalis histone deacetylase, putative 0.0296 0 0.5
Brugia malayi TspO/MBR family protein 0.0322 0.0184 1
Giardia lamblia Hypothetical protein 0.1021 0.5057 1
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.173 1 1
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.17 0.9796 0.9796
Loa Loa (eye worm) hypothetical protein 0.17 0.9796 0.9796
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0296 0 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0296 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.29 nM Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates ChEMBL. 23489633
Ki (binding) = 0.37 nM Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates ChEMBL. 23489633
Ki (binding) = 0.37 nM In Vitro Potency Assay BINDINGDB. No reference
Ki (binding) = 1.17 nM Displacement of [3H]PK11195 from PBR receptor in Wistar rat heart homogenates ChEMBL. 23489633

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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