Detailed information for compound 1323983

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.441 | Formula: C19H20F3N3O3S
  • H donors: 1 H acceptors: 4 LogP: 2.15 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C1CCN(CC1)S(=O)(=O)c1cccc(c1)C(F)(F)F)NCc1cccnc1
  • InChi: 1S/C19H20F3N3O3S/c20-19(21,22)16-4-1-5-17(11-16)29(27,28)25-9-6-15(7-10-25)18(26)24-13-14-3-2-8-23-12-14/h1-5,8,11-12,15H,6-7,9-10,13H2,(H,24,26)
  • InChiKey: MZFPGAXBHCHSIN-UHFFFAOYSA-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 GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0065 0.0154 0.0774
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.0161 0.1358 0.0303
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0845 1 1
Leishmania major 0.0845 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.031 0.3248 0.3248
Schistosoma mansoni patched 1 0.0057 0.0053 0.0027
Trypanosoma brucei mitochondrial DNA polymerase beta 0.031 0.3248 0.2424
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0147 0.1183 0.0107
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0314 0.3297 0.2243
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.0161 0.1358 0.0303
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0161 0.1358 0.1358
Loa Loa (eye worm) hypothetical protein 0.0161 0.1358 0.1336
Echinococcus granulosus Niemann Pick C1 protein 0.0057 0.0053 0.0027
Brugia malayi 3-oxo-5-alpha-steroid 4-dehydrogenase 1 0.0161 0.1358 0.1336
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0314 0.3297 0.3297
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0161 0.1358 1
Echinococcus multilocularis protein patched 0.0057 0.0053 0.0027
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0139 0.1088 0.1065
Toxoplasma gondii fructose-bisphospatase II 0.0845 1 1
Mycobacterium ulcerans hypothetical protein 0.0161 0.1358 0.8858
Mycobacterium tuberculosis Conserved hypothetical protein 0.0163 0.1393 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0139 0.1088 0.1088
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0139 0.1088 0.1065
Echinococcus multilocularis Niemann Pick C1 protein 0.0057 0.0053 0.0027
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0065 0.0154 0.5
Brugia malayi CHE-14 protein 0.0057 0.0053 0.0027
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0108 0.0697 0.0673
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0065 0.0154 0.0774
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0845 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0118 0.0816 0.0793
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0139 0.1088 0.1065
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.031 0.3248 0.3248
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0147 0.1183 0.0107
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0139 0.1088 0.1088
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0065 0.0154 0.0774
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0845 1 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0161 0.1358 0.1358
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0057 0.0053 0.0027
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0314 0.3297 0.3297
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0845 1 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0147 0.1183 0.1183
Mycobacterium ulcerans hypothetical protein 0.0163 0.1393 1
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0845 1 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0845 1 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0161 0.1358 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0057 0.0053 0.0027
Echinococcus multilocularis sterol regulatory element binding protein 0.0057 0.0053 0.0027
Echinococcus granulosus sterol regulatory element binding protein 0.0057 0.0053 0.0027
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0845 1 1
Echinococcus multilocularis protein dispatched 1 0.0057 0.0053 0.0027
Toxoplasma gondii fructose-bisphospatase I 0.0314 0.3297 0.2243
Loa Loa (eye worm) hypothetical protein 0.0057 0.0053 0.0027
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0314 0.3297 0.2479
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0139 0.1088 0.1065
Schistosoma mansoni retinoic acid receptor RXR 0.0118 0.0816 0.0793
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0161 0.1358 1
Echinococcus granulosus Protein patched homolog 1 0.0057 0.0053 0.0027
Loa Loa (eye worm) hypothetical protein 0.0139 0.1088 0.1065
Entamoeba histolytica steroid 5-alpha reductase, putative 0.0161 0.1358 0.5
Leishmania major mitochondrial DNA polymerase beta 0.031 0.3248 0.2424

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.0795 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
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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