TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 550.624 | Formula: C32H26N2O5S
H donors: 1 H acceptors: 3 LogP: 6.67 Rotable bonds: 9
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1)/N=C/1\S/C(=C\c2cccc(c2)OCc2ccccc2)/C(=O)N1Cc1ccc(cc1)C(=O)O
InChi: 1S/C32H26N2O5S/c1-38-27-16-14-26(15-17-27)33-32-34(20-22-10-12-25(13-11-22)31(36)37)30(35)29(40-32)19-24-8-5-9-28(18-24)39-21-23-6-3-2-4-7-23/h2-19H,20-21H2,1H3,(H,36,37)/b29-19-,33-32-
InChiKey: UMZVOCOSSAZIRB-PCYGFIDKSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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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	acid phosphatase 1, soluble	Starlite/ChEMBL	References
Homo sapiens	protein tyrosine phosphatase, non-receptor type 2	Starlite/ChEMBL	References
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
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	Get druggable targets OG5_127571	All targets in OG5_127571
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	Get druggable targets OG5_133865	All targets in OG5_133865
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Brugia malayi	Protein-tyrosine phosphatase containing protein	Get druggable targets OG5_133865	All targets in OG5_133865
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Schistosoma japonicum	ko:K05696 protein tyrosine phosphatase, non-receptor type 1, putative	Get druggable targets OG5_133865	All targets in OG5_133865
Candida albicans	C terminus of potential Low molecular weight phosphoTyrosine Phosphatase	Get druggable targets OG5_127571	All targets in OG5_127571
Schistosoma japonicum	expressed protein	Get druggable targets OG5_133865	All targets in OG5_133865
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	Get druggable targets OG5_133865	All targets in OG5_133865
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	Get druggable targets OG5_127571	All targets in OG5_127571
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	Get druggable targets OG5_127571	All targets in OG5_127571
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	Get druggable targets OG5_133865	All targets in OG5_133865
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	Get druggable targets OG5_127571	All targets in OG5_127571
Loa Loa (eye worm)	protein-tyrosine phosphatase	Get druggable targets OG5_133865	All targets in OG5_133865
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Onchocerca volvulus		Get druggable targets OG5_127571	All targets in OG5_127571
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	Get druggable targets OG5_127571	All targets in OG5_127571
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Candida albicans	3' exon of potential Low molecular weight phosphoTyrosine Phosphatase gene	Get druggable targets OG5_127571	All targets in OG5_127571
Entamoeba histolytica	protein tyrosine phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571
Entamoeba histolytica	protein tyrosine phosphatase, putative	Get druggable targets OG5_127571	All targets in OG5_127571

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	protein tyrosine phosphatase	protein tyrosine phosphatase, non-receptor type 2	410 aa	335 aa	25.7 %
Mycobacterium tuberculosis	Probable acyl-[acyl-carrier protein] desaturase DesA1 (acyl-[ACP] desaturase) (stearoyl-ACP desaturase) (protein Des)	acid phosphatase 1, soluble	112 aa	107 aa	24.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	AGC family protein kinase	0.0266	0.5196	1
Trichomonas vaginalis	AGC family protein kinase	0.0266	0.5196	1
Trichomonas vaginalis	AGC family protein kinase	0.0085	0.0053	0.0101
Trichomonas vaginalis	AGC family protein kinase	0.0085	0.0053	0.0101
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0226	0.4062	0.7817
Echinococcus multilocularis	Glutaredoxin protein 5	0.0164	0.229	0.225
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0434	1	1
Onchocerca volvulus		0.0226	0.4062	0.5
Echinococcus granulosus	serine/threonine protein kinase	0.0182	0.2811	0.2773
Mycobacterium ulcerans	phosphotyrosine protein phosphatase PtpA	0.0226	0.4062	0.5
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0182	0.2811	0.5363
Echinococcus multilocularis	nervana 2	0.0164	0.229	0.225
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0182	0.2811	1
Giardia lamblia	Low molecular weight protein-tyrosine-phosphatase	0.0226	0.4062	1
Trichomonas vaginalis	AGC family protein kinase	0.0266	0.5196	1
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0166	0.2343	0.2303
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0226	0.4062	0.7817
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0434	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0266	0.5196	1
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0226	0.4062	0.7817
Entamoeba histolytica	protein kinase 2, putative	0.0166	0.2343	0.4453
Echinococcus multilocularis	nervana 2	0.0164	0.229	0.225
Trypanosoma cruzi	Protein kinase B	0.0182	0.2811	1
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0434	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0266	0.5196	1
Trichomonas vaginalis	AGC family protein kinase	0.0266	0.5196	1
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0226	0.4062	0.7795
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0434	1	1
Echinococcus granulosus	nervana 2	0.0164	0.229	0.225
Echinococcus multilocularis	rac serine:threonine kinase	0.0182	0.2811	0.2773
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0164	0.229	0.225
Entamoeba histolytica	protein kinase, putative	0.0266	0.5196	1
Brugia malayi	Protein kinase domain containing protein	0.0266	0.5196	0.517
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.0249	0.4728	0.47
Schistosoma mansoni	serine/threonine-protein kinase	0.0182	0.2811	0.2773
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0226	0.4062	0.7817
Schistosoma mansoni	serine/threonine-protein kinase	0.0182	0.2811	0.2773
Trichomonas vaginalis	low molecular weight protein tyrosine phosphatase, putative	0.0226	0.4062	0.7817
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0166	0.2343	0.5
Loa Loa (eye worm)	AGC/AKT protein kinase	0.0266	0.5196	0.517
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0182	0.2811	0.5363
Trichomonas vaginalis	low molecular weight protein-tyrosine-phosphatase, putative	0.0226	0.4062	0.7817
Mycobacterium tuberculosis	Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase)	0.0156	0.2074	0.5
Echinococcus granulosus	serine threonine protein kinase nrc	0.0166	0.2343	0.2303
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0166	0.2343	0.2303
Loa Loa (eye worm)	phosphotyrosine protein phosphatase	0.0226	0.4062	0.403
Entamoeba histolytica	protein kinase, putative	0.0266	0.5196	1
Brugia malayi	Low molecular weight phosphotyrosine protein phosphatase containing protein	0.0226	0.4062	0.403
Trypanosoma brucei	rac serine-threonine kinase, putative	0.0266	0.5196	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0085	0.0053	0.0101
Echinococcus granulosus	nervana 2	0.0164	0.229	0.225
Entamoeba histolytica	protein tyrosine phosphatase, putative	0.0226	0.4062	0.7795
Trichomonas vaginalis	AGC family protein kinase	0.0102	0.0521	0.1002
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0166	0.2343	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0266	0.5196	1
Entamoeba histolytica	protein kinase, putative	0.0249	0.4728	0.909
Echinococcus granulosus	Glutaredoxin protein 5	0.0164	0.229	0.225
Toxoplasma gondii	AGC kinase	0.0249	0.4728	0.5
Brugia malayi	p70 ribosomal S6 kinase beta	0.0249	0.4728	0.47
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0164	0.229	0.225

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 5.1 uM	Competitive inhibition of GST-tagged human recombinant PTP1B expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot	ChEMBL.	22381357
IC50 (binding)	= 9.6 uM	Competitive inhibition of GST-tagged human recombinant LMW-PTP IF1 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot	ChEMBL.	22381357
IC50 (binding)	= 11.6 uM	Competitive inhibition of human recombinant TCPTP using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot	ChEMBL.	22381357
IC50 (binding)	= 17.5 uM	Competitive inhibition of GST-tagged human recombinant LMW-PTP IF2 expressed in Escherichia coli TB1 using p-nitrophenylphosphate as substrate by Line-Weaver Burk plot	ChEMBL.	22381357
Inhibition (binding)		Inhibition of PTP1B in mouse C2C12 cells assessed as increase in intracellular 2-deoxyglucose uptake using [3H]glucose as substrate at 25 uM after 90 mins by scintillation counting	ChEMBL.	22381357
Inhibition (binding)		Inhibition of PTP1B in mouse C2C12 cells assessed as increase in insulin receptor beta tyrosine phosphorylation at 25 uM	ChEMBL.	22381357

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

ChEMBL: CHEMBL2011705

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.

Detailed information for compound 1631727