Detailed information for compound 1592541

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 704.454 | Formula: C25H21BrF2N3O8PS2
  • H donors: 3 H acceptors: 9 LogP: 3.21 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)COc1ccc(cc1)S(=O)(=O)N(Cc1ccc(c(c1)C(P(=O)(O)O)(F)F)Br)Cc1ccc(cc1)c1csnn1
  • InChi: 1S/C25H21BrF2N3O8PS2/c26-22-10-3-17(11-21(22)25(27,28)40(34,35)36)13-31(12-16-1-4-18(5-2-16)23-15-41-30-29-23)42(37,38)20-8-6-19(7-9-20)39-14-24(32)33/h1-11,15H,12-14H2,(H,32,33)(H2,34,35,36)
  • InChiKey: OQWMXKHEQLWTHZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein tyrosine phosphatase, non-receptor type 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tyrosine protein phosphatase non receptor type Get druggable targets OG5_133865 All targets in OG5_133865
Echinococcus multilocularis tyrosine protein phosphatase non receptor type Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma japonicum ko:K05696 protein tyrosine phosphatase, non-receptor type 1, putative Get druggable targets OG5_133865 All targets in OG5_133865
Brugia malayi Protein-tyrosine phosphatase containing protein Get druggable targets OG5_133865 All targets in OG5_133865
Loa Loa (eye worm) protein-tyrosine phosphatase Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma japonicum expressed protein Get druggable targets OG5_133865 All targets in OG5_133865
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 Get druggable targets OG5_133865 All targets in OG5_133865
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 high-affinity choline transporter 0.0157 0.0515 0.0515
Brugia malayi Sodium:solute symporter family protein 0.0157 0.0515 0.2458
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0148 0.0463 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0078 0.0047 0.102
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0152 0.0485 0.6061
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0148 0.0463 1
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0167 0.0571 0.2727
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0148 0.0463 1
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0078 0.0047 0.0146
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0148 0.0463 1
Schistosoma mansoni sterol O-acyltransferase 1 0.0246 0.1042 0.1042
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0148 0.0463 1
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0148 0.0463 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0148 0.0463 1
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0148 0.0463 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0148 0.0463 1
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0205 0.08 0.247
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0205 0.08 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0148 0.0463 1
Onchocerca volvulus 0.0157 0.0515 1
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0152 0.0485 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0148 0.0463 1
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0148 0.0463 1
Echinococcus granulosus sodium:myo inositol cotransporter 0.0616 0.3239 1
Loa Loa (eye worm) hypothetical protein 0.0246 0.1042 0.4975
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0148 0.0463 1
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0205 0.08 0.247
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0148 0.0463 1
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0423 0.2095 0.2095
Loa Loa (eye worm) hypothetical protein 0.0157 0.0515 0.2458
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0152 0.0485 0.2315
Toxoplasma gondii hypothetical protein 0.011 0.0234 0.2926
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0148 0.0463 1
Trichomonas vaginalis conserved hypothetical protein 0.0148 0.0463 1
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0205 0.08 0.08
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0148 0.0463 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0078 0.0047 0.102
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0167 0.0571 0.1764
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0148 0.0463 1
Schistosoma mansoni inositol transporter 0.0616 0.3239 0.3239
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0152 0.0485 0.6061
Echinococcus granulosus sodium coupled monocarboxylate transporter 1 0.0157 0.0515 0.159
Brugia malayi Probable 3',5'-cyclic phosphodiesterase C32E12.2, putative 0.0078 0.0047 0.0225
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0078 0.0047 0.102
Schistosoma mansoni inositol transporter 0.0616 0.3239 0.3239
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0148 0.0463 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.0225 0.1074
Echinococcus multilocularis sodium:glucose cotransporter 2 0.0616 0.3239 1
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0148 0.0463 1
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0148 0.0463 1
Echinococcus granulosus solute carrier family 5 0.0616 0.3239 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0148 0.0463 1
Schistosoma mansoni sodium/solute symporter 0.0157 0.0515 0.0515
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0205 0.08 0.247
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0148 0.0463 1
Brugia malayi diacylglycerol acyltransferase 0.0152 0.0485 0.2315
Loa Loa (eye worm) hypothetical protein 0.0157 0.0515 0.2458
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0423 0.2095 1
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0148 0.0463 0.1428
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0148 0.0463 0.5
Trichomonas vaginalis conserved hypothetical protein 0.011 0.0234 0.5059
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0152 0.0485 0.1497
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0167 0.0571 0.1764
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0205 0.08 0.247
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0148 0.0463 1
Echinococcus multilocularis sterol O acyltransferase 1 0.0246 0.1042 0.3218
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0148 0.0463 1
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0148 0.0463 1
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0148 0.0463 1
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0148 0.0463 1
Loa Loa (eye worm) hypothetical protein 0.0205 0.08 0.3819
Loa Loa (eye worm) hypothetical protein 0.0202 0.0782 0.3734
Schistosoma mansoni camp/cgmp cyclic nucleotide phosphodiesterase 0.0148 0.0463 0.0463
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0152 0.0485 1
Brugia malayi 3'5'-cyclic nucleotide phosphodiesterase family protein 0.0078 0.0047 0.0225
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0108 0.0226 0.4878
Toxoplasma gondii transporter, solute:sodium symporter (SSS) family protein 0.0157 0.0515 0.6436
Schistosoma mansoni cgmp-dependent 35-cyclic phosphodiesterase 0.0078 0.0047 0.0047
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0152 0.0485 0.0485
Trichomonas vaginalis conserved hypothetical protein 0.011 0.0234 0.5059
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0078 0.0047 0.0146
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0148 0.0463 1
Echinococcus granulosus sodium:glucose cotransporter 2 0.0616 0.3239 1
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0148 0.0463 1
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0423 0.2095 0.6468
Echinococcus multilocularis solute carrier family 5 0.0616 0.3239 1
Echinococcus granulosus sterol O acyltransferase 1 0.0246 0.1042 0.3218
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0148 0.0463 1
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0423 0.2095 0.6468
Echinococcus granulosus high affinity choline transporter 1 0.0157 0.0515 0.159
Trichomonas vaginalis conserved hypothetical protein 0.011 0.0234 0.5059
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0167 0.0571 0.2727
Echinococcus granulosus sodium:glucose cotransporter 0.0616 0.3239 1
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0152 0.0485 0.1497
Brugia malayi GH02984p 0.0157 0.0515 0.2458
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0148 0.0463 1
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0148 0.0463 0.1428
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0423 0.2095 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.0047 0.0225
Echinococcus multilocularis sodium coupled monocarboxylate transporter 1 0.0157 0.0515 0.159
Echinococcus multilocularis high affinity choline transporter 1 0.0157 0.0515 0.159
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0148 0.0463 1
Echinococcus multilocularis sodium:myo inositol cotransporter 0.0616 0.3239 1
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0205 0.08 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0108 0.0226 0.4878

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 288 nM Inhibition of PTP1B assessed as para-nitrophenyl phosphate catalyzed hydrolysis of para-nitrophenol by p-NPP assay ChEMBL. 22189136

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.