TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 541.495 | Formula: C20H26F3N3O9S
H donors: 2 H acceptors: 8 LogP: 0.38 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)C(F)(F)F.CC(CN1CCN(CC1)C(=O)COC(=O)c1ccc(c(c1)[N+](=O)[O-])[S+](=O)(C)[O-])C
InChi: 1S/C18H25N3O7S.C2HF3O2/c1-13(2)11-19-6-8-20(9-7-19)17(22)12-28-18(23)14-4-5-16(29(3,26)27)15(10-14)21(24)25;3-2(4,5)1(6)7/h4-5,10,13H,6-9,11-12H2,1-3H3;(H,6,7)
InChiKey: GURFQDMDRFUPME-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	paired box 8	Starlite/ChEMBL	No references
Homo sapiens	SMAD family member 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	MH2 domain containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	transcription factor SMAD2	Get druggable targets OG5_131716	All targets in OG5_131716
Brugia malayi	Pax transcription factor protein 2	Get druggable targets OG5_139945	All targets in OG5_139945
Onchocerca volvulus		Get druggable targets OG5_139945	All targets in OG5_139945
Loa Loa (eye worm)	MH2 domain-containing protein	Get druggable targets OG5_131716	All targets in OG5_131716
Loa Loa (eye worm)	pax transcription factor protein 2	Get druggable targets OG5_139945	All targets in OG5_139945

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	MH2 domain containing protein	SMAD family member 2	467 aa	405 aa	31.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.011	0.0138	0.0904
Schistosoma mansoni	phosphatidylinositol 3-and 4-kinase	0.0196	0.0449	0.3986
Entamoeba histolytica	FKBP-rapamycin associated protein (FRAP), putative	0.0196	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.011	0.0138	0.3062
Loa Loa (eye worm)	hypothetical protein	0.0159	0.0315	0.2979
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Echinococcus granulosus	phosphatidylinositol 3 and 4 kinase	0.0196	0.0449	0.0405
Trichomonas vaginalis	PIKK family atypical protein kinase	0.011	0.0138	0.3062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0196	0.0449	0.1352
Loa Loa (eye worm)	hypothetical protein	0.0319	0.09	0.8508
Echinococcus granulosus	serine:threonine protein kinase SMG1	0.011	0.0138	0.0092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.011	0.0138	0.3062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.011	0.0138	0.3062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0123	0.0184	0.4087
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0196	0.0449	0.4248
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.011	0.0138	0.0904
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.011	0.0138	0.3062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Trypanosoma brucei	Phosphatidylinositol 3-kinase tor1	0.0196	0.0449	1
Trypanosoma brucei	phosphatidylinositol 3-kinase, putative	0.0196	0.0449	1
Echinococcus multilocularis	serine protein kinase ATM	0.011	0.0138	0.0092
Toxoplasma gondii	target of rapamycin (TOR), putative	0.0196	0.0449	1
Loa Loa (eye worm)	hypothetical protein	0.0363	0.1058	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Toxoplasma gondii	non-specific serine/threonine protein kinase	0.0123	0.0184	0.1478
Loa Loa (eye worm)	hypothetical protein	0.0085	0.0046	0.0436
Trypanosoma cruzi	phosphatidylinositol kinase related protein, putative	0.011	0.0138	0.0414
Schistosoma mansoni	ataxia telangiectasia mutated (atm)-related	0.0196	0.0449	0.3986
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor2	0.0196	0.0449	0.1352
Trichomonas vaginalis	PIKK family atypical protein kinase	0.011	0.0138	0.3062
Loa Loa (eye worm)	MH2 domain-containing protein	0.0144	0.0261	0.2462
Trypanosoma brucei	phosphatidylinositol 4-kinase, putative	0.0196	0.0449	1
Echinococcus multilocularis	DNA dependent protein kinase catalytic subunit	0.2812	1	1
Echinococcus granulosus	biogenic amine 5HT receptor	0.0159	0.0315	0.027
Trypanosoma brucei	phosphatidylinositol 3-related kinase, putative	0.0196	0.0449	1
Leishmania major	hypothetical protein, conserved	0.1021	0.3462	1
Loa Loa (eye worm)	hypothetical protein	0.011	0.0138	0.1301
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0196	0.0449	0.3986
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Echinococcus granulosus	FKBP12 rapamycin complex associated protein	0.0196	0.0449	0.0405
Trypanosoma brucei	FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative	0.0123	0.0184	0.1478
Schistosoma mansoni	biogenic amine (octopamine/dopamine) receptor	0.0363	0.1058	1
Loa Loa (eye worm)	hypothetical protein	0.0123	0.0184	0.1736
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Trichomonas vaginalis	conserved hypothetical protein	0.0085	0.0046	0.1025
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Onchocerca volvulus		0.0291	0.0795	0.5
Echinococcus multilocularis	serotonin receptor	0.0159	0.0315	0.027
Trypanosoma cruzi	hypothetical protein, conserved	0.0984	0.3325	1
Loa Loa (eye worm)	phosphatidylinositol 3	0.0196	0.0449	0.4248
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Loa Loa (eye worm)	hypothetical protein	0.0159	0.0315	0.2979
Trypanosoma cruzi	phosphatidylinositol 3-related kinase, putative	0.0196	0.0449	0.1352
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Trypanosoma brucei	target of rapamycin kinase 3, putative	0.0196	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Brugia malayi	Phosphatidylinositol 3- and 4-kinase family protein	0.0196	0.0449	0.3986
Echinococcus granulosus	serine protein kinase ATM	0.011	0.0138	0.0092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Schistosoma mansoni	biogenic amine (5HT) receptor	0.0159	0.0315	0.2659
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Schistosoma mansoni	ataxia telangiectasia mutated (atm)	0.011	0.0138	0.0904
Echinococcus multilocularis	FKBP12 rapamycin complex associated protein	0.0196	0.0449	0.0405
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Loa Loa (eye worm)	hypothetical protein	0.0363	0.1058	1
Trichomonas vaginalis	conserved hypothetical protein	0.0123	0.0184	0.4087
Echinococcus multilocularis	phosphatidylinositol 3 and 4 kinase	0.0196	0.0449	0.0405
Loa Loa (eye worm)	transcription factor SMAD2	0.0144	0.0261	0.2462
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Echinococcus multilocularis	serine:threonine protein kinase SMG1	0.011	0.0138	0.0092
Trichomonas vaginalis	PIKK family atypical protein kinase	0.011	0.0138	0.3062
Trypanosoma cruzi	target of rapamycin kinase 3	0.0196	0.0449	0.1352
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Trypanosoma cruzi	phosphatidylinositol 3-kinase, putative	0.011	0.0138	0.0414
Entamoeba histolytica	phosphatidylinositol3-kinaseTor2, putative	0.0196	0.0449	1
Trichomonas vaginalis	PIKK family atypical protein kinase	0.011	0.0138	0.3062
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Brugia malayi	MH2 domain containing protein	0.0144	0.0261	0.2119
Loa Loa (eye worm)	pax transcription factor protein 2	0.0291	0.0795	0.7516
Brugia malayi	Serotonin/octopamine receptor family protein 7	0.0363	0.1058	1
Echinococcus multilocularis	serotonin receptor	0.0159	0.0315	0.027
Schistosoma mansoni	fkbp-rapamycin associated protein	0.011	0.0138	0.0904
Giardia lamblia	GTOR	0.0196	0.0449	0.5
Brugia malayi	Pax transcription factor protein 2	0.0291	0.0795	0.7403
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1
Trypanosoma cruzi	Phosphatidylinositol 3-kinase tor1	0.0196	0.0449	0.1352
Trichomonas vaginalis	PIKK family atypical protein kinase	0.0196	0.0449	1

Activities

Activity type	Activity value	Assay description	Source	Reference
AC50 (functional)	= 13.04 uM	PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	4.4668 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860]	ChEMBL.	No reference
Potency (functional)	4.4668 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860]	ChEMBL.	No reference
Potency (functional)	25.1189 uM	PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Homo sapiens	ChEMBL23

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: CHEMBL1985044

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1603073