TDR Targets

Basic information

Technical information

TDR Targets ID: 1088904
Name: [2-[4-[[[4-(2,2-difluoro-2-phosphonoacetyl)ph enyl]methyl-(2-methylphenyl)sulfonylamino]met hyl]phenyl]-1,1-difluoro-2-oxoethyl]phosphoni c acid
MW: 667.457 | Formula: C25H23F4NO10P2S
H donors: 4 H acceptors: 10 LogP: 1.68 Rotable bonds: 12
Rule of 5 violations (Lipinski): 2
SMILES: Cc1ccccc1S(=O)(=O)N(Cc1ccc(cc1)C(=O)C(P(=O)(O)O)(F)F)Cc1ccc(cc1)C(=O)C(P(=O)(O)O)(F)F
InChi: 1S/C25H23F4NO10P2S/c1-16-4-2-3-5-21(16)43(39,40)30(14-17-6-10-19(11-7-17)22(31)24(26,27)41(33,34)35)15-18-8-12-20(13-9-18)23(32)25(28,29)42(36,37)38/h2-13H,14-15H2,1H3,(H2,33,34,35)(H2,36,37,38)
InChiKey: YUTPZHSWVIEFTK-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

[2-[4-[[[4-(2,2-difluoro-2-phosphono-acetyl)phenyl]methyl-(2-methylphenyl)sulfonyl-amino]methyl]phenyl]-1,1-difluoro-2-oxo-ethyl]phosphonic acid
[2-[4-[[[4-(2,2-difluoro-1-oxo-2-phosphonoethyl)phenyl]methyl-(2-methylphenyl)sulfonylamino]methyl]phenyl]-1,1-difluoro-2-oxoethyl]phosphonic acid
[2-[4-[[[4-(2,2-difluoro-2-phosphono-acetyl)benzyl]-(2-methylphenyl)sulfonyl-amino]methyl]phenyl]-1,1-difluoro-2-keto-ethyl]phosphonic acid
[2-[4-[[[4-(2,2-difluoro-2-phosphono-ethanoyl)phenyl]methyl-(2-methylphenyl)sulfonyl-amino]methyl]phenyl]-1,1-difluoro-2-oxo-ethyl]phosphonic 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 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	Protein-tyrosine phosphatase containing protein	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
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	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

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
Mycobacterium ulcerans	enoyl-(acyl carrier protein) reductase	0.0188	0.2548	1
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0019	0.0042	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0293	0.042
Loa Loa (eye worm)	hypothetical protein	0.0121	0.1556	0.253
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0293	0.1003
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0042	0.0069
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0293	0.1003
Plasmodium vivax	enoyl-acyl carrier protein reductase	0.0188	0.2548	1
Plasmodium falciparum	enoyl-acyl carrier reductase	0.0188	0.2548	1
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.0036	0.0293	0.0802
Echinococcus multilocularis	microtubule associated protein 2	0.0691	1	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0293	0.0252
Mycobacterium ulcerans	lipase LipD	0.0036	0.0293	0.1003
Leishmania major	hypothetical protein, conserved	0.0025	0.0133	0.3621
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0133	0.3621
Echinococcus granulosus	tyrosine protein phosphatase non receptor type	0.0423	0.6027	0.601
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0293	0.1003
Mycobacterium tuberculosis	Probable lipase LipE	0.0036	0.0293	0.0802
Echinococcus granulosus	muscleblind protein	0.0148	0.195	0.1916
Mycobacterium tuberculosis	Probable esterase LipL	0.0036	0.0293	0.0802
Brugia malayi	Muscleblind-like protein	0.0148	0.195	0.3235
Echinococcus granulosus	geminin	0.017	0.2273	0.2241
Echinococcus multilocularis	tyrosine protein phosphatase non receptor type	0.0423	0.6027	0.601
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0293	0.0252
Brugia malayi	hypothetical protein	0.0121	0.1556	0.2581
Chlamydia trachomatis	enoyl-acyl-carrier protein reductase	0.0188	0.2548	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.043	0.039
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0293	0.0252
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0293	0.0252
Brugia malayi	ImpB/MucB/SamB family protein	0.0019	0.0042	0.0069
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0293	0.0802
Brugia malayi	beta-lactamase	0.0036	0.0293	0.0486
Brugia malayi	beta-lactamase family protein	0.0036	0.0293	0.0486
Brugia malayi	beta-lactamase family protein	0.0036	0.0293	0.0486
Mycobacterium leprae	NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE)	0.0188	0.2548	1
Loa Loa (eye worm)	protein-tyrosine phosphatase	0.0423	0.6027	1
Echinococcus multilocularis	muscleblind protein 1	0.0148	0.195	0.1916
Trichomonas vaginalis	esterase, putative	0.0036	0.0293	0.1003
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0045	0.043	0.0648
Toxoplasma gondii	enoyl-acyl carrier reductase ENR	0.0188	0.2548	1
Mycobacterium tuberculosis	NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase)	0.0188	0.2548	0.8004
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0293	0.0802
Mycobacterium tuberculosis	Probable lipase LipD	0.0036	0.0293	0.0802
Toxoplasma gondii	ABC1 family protein	0.0036	0.0293	0.0664
Mycobacterium tuberculosis	Conserved protein	0.0036	0.0293	0.0802
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0293	0.042
Loa Loa (eye worm)	hypothetical protein	0.0121	0.1556	0.253
Leishmania major	hypothetical protein, conserved	0.0036	0.0293	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.043	0.039
Echinococcus multilocularis	geminin	0.017	0.2273	0.2241
Schistosoma mansoni	protein tyrosine phosphatase non-receptor type nt1	0.0423	0.6027	0.601
Wolbachia endosymbiont of Brugia malayi	enoyl-ACP reductase	0.0188	0.2548	0.5
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0045	0.043	0.0713
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0293	1
Loa Loa (eye worm)	hypothetical protein	0.0148	0.195	0.3188
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0293	0.042
Echinococcus multilocularis	muscleblind protein	0.0148	0.195	0.1916
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0293	0.042
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.0036	0.0293	0.0802
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0293	0.0486
Giardia lamblia	DINP protein human, muc B family	0.0019	0.0042	0.5
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.023	0.3172	1
Onchocerca volvulus	Huntingtin homolog	0.0121	0.1556	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0293	1
Trichomonas vaginalis	hypothetical protein	0.0188	0.2548	1
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0293	0.1003
Brugia malayi	Protein-tyrosine phosphatase containing protein	0.0423	0.6027	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.043	0.039
Loa Loa (eye worm)	hypothetical protein	0.0025	0.0133	0.0152
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0293	0.1003
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0293	0.1003
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0293	0.042
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0293	0.1003
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0293	0.0664
Trypanosoma cruzi	PAB1-binding protein , putative	0.0025	0.0133	0.3621
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0293	0.1003
Loa Loa (eye worm)	hypothetical protein	0.0148	0.195	0.3188
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0293	0.042
Schistosoma mansoni	microtubule-associated protein tau	0.0691	1	1
Trypanosoma brucei	PAB1-binding protein , putative	0.0025	0.0133	0.3621
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0293	0.042
Schistosoma mansoni	hypothetical protein	0.017	0.2273	0.2241
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0045	0.043	0.039
Mycobacterium tuberculosis	Probable hydrolase	0.0036	0.0293	0.0802
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.043	0.039
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0293	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0293	0.042
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0045	0.043	0.039
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.0036	0.0293	0.0802
Brugia malayi	hypothetical protein	0.0025	0.0133	0.022
Onchocerca volvulus	Huntingtin homolog	0.0121	0.1556	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0045	0.043	0.039
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0293	0.1003
Schistosoma mansoni	hypothetical protein	0.017	0.2273	0.2241

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.6 uM	Inhibition of PTP1B	ChEMBL.	20000419

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: CHEMBL590103

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 1088904