TDR Targets

Basic information

Technical information

TDR Targets ID: 433790
Name: 5-[3-[[1-(benzylcarbamoyl)piperidin-4-yl]amin o]phenyl]-4-bromo-3-(carboxymethyloxy)thiophe ne-2-carboxylic acid
MW: 588.47 | Formula: C26H26BrN3O6S
H donors: 4 H acceptors: 5 LogP: 4.74 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)COc1c(Br)c(sc1C(=O)O)c1cccc(c1)NC1CCN(CC1)C(=O)NCc1ccccc1
InChi: 1S/C26H26BrN3O6S/c27-21-22(36-15-20(31)32)24(25(33)34)37-23(21)17-7-4-8-19(13-17)29-18-9-11-30(12-10-18)26(35)28-14-16-5-2-1-3-6-16/h1-8,13,18,29H,9-12,14-15H2,(H,28,35)(H,31,32)(H,33,34)
InChiKey: XTLFFRAZXYBQQP-UHFFFAOYSA-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

5-[3-[[1-(benzylcarbamoyl)-4-piperidyl]amino]phenyl]-4-bromo-3-(carboxymethyloxy)thiophene-2-carboxylic acid
5-[3-[[1-[(benzylamino)-oxomethyl]-4-piperidinyl]amino]phenyl]-4-bromo-3-(carboxymethyloxy)-2-thiophenecarboxylic acid
4-bromo-3-(carboxymethyloxy)-5-[3-[[1-(phenylmethylcarbamoyl)piperidin-4-yl]amino]phenyl]thiophene-2-carboxylic acid
5-[3-[[1-(benzylcarbamoyl)-4-piperidyl]amino]phenyl]-4-bromo-3-(carboxymethyloxy)-2-thenoic acid

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
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	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	Protein-tyrosine phosphatase containing protein	Get druggable targets OG5_133865	All targets in OG5_133865
Schistosoma japonicum	expressed 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
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

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Leishmania major	hypothetical protein, conserved	0.0758	0.3302	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0198	0.0442	1
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0198	0.0442	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Giardia lamblia	GTOR	0.0198	0.0442	0.5
Echinococcus multilocularis	serine protein kinase ATM	0.0156	0.0227	0.0227
Trichomonas vaginalis	conserved hypothetical protein	0.0125	0.0065	0.1478
Trypanosoma brucei	phosphatidylinositol kinase related protein, putative	0.0156	0.0227	0.4294
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.207	1	1
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0198	0.0442	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0198	0.0442	0.2777
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0198	0.0442	0.0442
Entamoeba histolytica	hypothetical protein	0.0156	0.0227	0.5137
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0198	0.0442	1
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0423	0.159	0.159
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.0156	0.0227	0.1427
Loa Loa (eye worm)	phosphatidylinositol 3	0.0198	0.0442	0.2777
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0198	0.0442	0.1421
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0198	0.0442	0.1421
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0198	0.0442	0.0442
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0423	0.159	0.159
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0198	0.0442	0.1421
Trypanosoma cruzi	target of rapamycin kinase 3	0.0198	0.0442	0.1421
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Echinococcus granulosus	serine protein kinase ATM	0.0156	0.0227	0.0227
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0198	0.0442	0.2777
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0198	0.0442	1
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0198	0.0442	0.0442
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0125	0.0065	0.1478
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0156	0.0227	0.1427
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0423	0.159	1
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0198	0.0442	0.2777
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0198	0.0442	0.1421
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0198	0.0442	0.2777
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0423	0.159	1
Loa Loa (eye worm)	hypothetical protein	0.0125	0.0065	0.041
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0198	0.0442	0.2777
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0198	0.0442	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0156	0.0227	0.073
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0156	0.0227	0.5137
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0198	0.0442	1
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0198	0.0442	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0198	0.0442	1
Toxoplasma gondii	FATC domain-containing protein	0.0156	0.0227	0.4294
Trypanosoma cruzi	hypothetical protein, conserved	0.072	0.3107	1
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0423	0.159	1
Loa Loa (eye worm)	hypothetical protein	0.0118	0.0032	0.0201
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.0118	0.0032	0.0103
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0198	0.0442	0.0442

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.3 uM	Inhibition of human recombinant PTP1B	ChEMBL.	17705360
Ki (binding)	= 0.3 uM	Inhibition of human recombinant PTP1B	ChEMBL.	17705360

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

PubChem: 17758128

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 433790