TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 443.491 | Formula: C18H21NO8S2
H donors: 4 H acceptors: 8 LogP: 2.59 Rotable bonds: 5
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc(cc1O)S(=O)(=O)N(S(=O)(=O)c1ccc(c(c1)O)O)C1CCCCC1
InChi: 1S/C18H21NO8S2/c20-15-8-6-13(10-17(15)22)28(24,25)19(12-4-2-1-3-5-12)29(26,27)14-7-9-16(21)18(23)11-14/h6-12,20-23H,1-5H2
InChiKey: GINZDZUXJCCWBN-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

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	serpin peptidase inhibitor, clade E (nexin, plasminogen activator inhibitor type 1), member 1	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	serpin precursor	serpin peptidase inhibitor, clade E (nexin, plasminogen activator inhibitor type 1), member 1	402 aa	383 aa	22.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	MH2 domain-containing protein	0.013	0.3575	0.3575
Echinococcus multilocularis	lamin	0.0031	0.0473	0.0473
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0112	0.2994	0.2994
Echinococcus multilocularis	fructose 1,6 bisphosphatase 1	0.0324	0.9666	0.9666
Echinococcus multilocularis	importin subunit beta 1	0.0031	0.047	0.047
Brugia malayi	latrophilin 2 splice variant baaae	0.0035	0.0598	0.0619
Brugia malayi	GTP-binding nuclear protein RAN/TC4	0.0023	0.021	0.0217
Echinococcus granulosus	geminin	0.0198	0.5696	0.5696
Trypanosoma cruzi	sedoheptulose-1,7-bisphosphatase, putative	0.012	0.3271	0.3263
Brugia malayi	hypothetical protein	0.0042	0.0803	0.0831
Echinococcus multilocularis	Alpha N acetylgalactosaminidase	0.0112	0.2994	0.2994
Loa Loa (eye worm)	hypothetical protein	0.0031	0.047	0.047
Loa Loa (eye worm)	intermediate filament tail domain-containing protein	0.0031	0.0473	0.0473
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0074	0.1825	0.1825
Loa Loa (eye worm)	intermediate filament protein	0.0031	0.0473	0.0473
Toxoplasma gondii	fructose-bisphospatase I	0.012	0.3271	0.3263
Schistosoma mansoni	lamin	0.0031	0.0473	0.0473
Echinococcus multilocularis	muscleblind protein	0.0174	0.496	0.496
Schistosoma mansoni	fructose-16-bisphosphatase-related	0.0324	0.9666	0.9666
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0022	0.0174	0.5
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0022	0.0174	0.0174
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0025	0.0283	0.0663
Brugia malayi	Intermediate filament tail domain containing protein	0.0031	0.0473	0.0489
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0023	0.021	0.0038
Echinococcus granulosus	Alpha N acetylgalactosaminidase	0.0112	0.2994	0.2994
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0112	0.2994	0.2994
Loa Loa (eye worm)	hypothetical protein	0.0174	0.496	0.496
Schistosoma mansoni	ran	0.0023	0.021	0.021
Echinococcus multilocularis	lamin dm0	0.0031	0.0473	0.0473
Trichomonas vaginalis	alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative	0.0074	0.1825	1
Entamoeba histolytica	hypothetical protein	0.0025	0.0283	0.1738
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0074	0.1825	0.1825
Toxoplasma gondii	GTP-binding nuclear protein ran/tc4	0.0023	0.021	0.0038
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0473	0.0473
Loa Loa (eye worm)	GTP-binding nuclear protein RAN/TC4	0.0023	0.021	0.021
Trypanosoma brucei	importin beta-1 subunit, putative	0.0031	0.047	0.0312
Onchocerca volvulus		0.0031	0.0473	0.5
Echinococcus multilocularis	GTP binding nuclear protein Ran	0.0023	0.021	0.021
Schistosoma mansoni	importin beta-1	0.0031	0.047	0.047
Echinococcus multilocularis	Glycoside hydrolase, family 27	0.0112	0.2994	0.2994
Echinococcus multilocularis	geminin	0.0198	0.5696	0.5696
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0042	0.0803	0.0803
Loa Loa (eye worm)	cytochrome P450 family protein	0.0052	0.1124	0.1124
Leishmania major	importin beta-1 subunit, putative	0.0025	0.0283	0.0115
Trichomonas vaginalis	Importin beta-1 subunit, putative	0.0025	0.0283	0.0663
Entamoeba histolytica	hypothetical protein	0.0042	0.0803	1
Loa Loa (eye worm)	hypothetical protein	0.0174	0.496	0.496
Trypanosoma brucei	fructose-1,6-bisphosphatase	0.0324	0.9666	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0022	0.0174	0.5
Trypanosoma cruzi	importin beta-1 subunit, putative	0.0025	0.0283	0.0115
Echinococcus granulosus	lamin dm0	0.0031	0.0473	0.0473
Entamoeba histolytica	hypothetical protein	0.0042	0.0803	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.1114	0.1152
Trypanosoma cruzi	GTP-binding nuclear protein rtb2, putative	0.0023	0.021	0.0038
Toxoplasma gondii	melibiase subfamily protein	0.0112	0.2994	0.2971
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0022	0.0174	0.0174
Entamoeba histolytica	hypothetical protein	0.0042	0.0803	1
Schistosoma mansoni	hypothetical protein	0.0035	0.0598	0.0598
Echinococcus granulosus	importin subunit beta 1	0.0031	0.047	0.047
Schistosoma mansoni	ap endonuclease	0.0022	0.0174	0.0174
Schistosoma mansoni	hypothetical protein	0.0198	0.5696	0.5696
Echinococcus granulosus	fructose 16 bisphosphatase 1	0.0324	0.9666	0.9666
Brugia malayi	Importin beta-1 subunit	0.0031	0.047	0.0486
Trichomonas vaginalis	ran, putative	0.0023	0.021	0.0216
Loa Loa (eye worm)	hypothetical protein	0.0052	0.1114	0.1114
Trypanosoma brucei	importin beta-1 subunit, putative	0.0031	0.047	0.0312
Trypanosoma cruzi	sedoheptulose-1,7-bisphosphatase, putative	0.012	0.3271	0.3263
Brugia malayi	cytoplasmic intermediate filament protein	0.0017	0.0014	0.0015
Trichomonas vaginalis	importin beta-1, putative	0.0025	0.0283	0.0663
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0112	0.2994	0.2994
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0022	0.0174	0.5
Brugia malayi	RNA, U transporter 1	0.0089	0.2286	0.2365
Echinococcus granulosus	intermediate filament protein	0.0031	0.0473	0.0473
Loa Loa (eye worm)	fructose-1,6-bisphosphatase	0.0324	0.9666	0.9666
Entamoeba histolytica	Ran family GTPase	0.0023	0.021	0.0566
Toxoplasma gondii	HEAT repeat-containing protein	0.0031	0.047	0.0312
Schistosoma mansoni	ap endonuclease	0.0022	0.0174	0.0174
Brugia malayi	Cytochrome P450 family protein	0.0052	0.1124	0.1163
Entamoeba histolytica	hypothetical protein	0.0042	0.0803	1
Plasmodium vivax	importin-beta 2, putative	0.0031	0.047	1
Brugia malayi	fructose-1,6-bisphosphatase	0.0324	0.9666	1
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0324	0.9666	1
Brugia malayi	MH2 domain containing protein	0.013	0.3575	0.3699
Schistosoma mansoni	lamin	0.0031	0.0473	0.0473
Toxoplasma gondii	fructose-bisphospatase II	0.0324	0.9666	1
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0042	0.0803	0.0803
Schistosoma mansoni	alpha-galactosidase/alpha-n-acetylgalactosaminidase	0.0112	0.2994	0.2994
Schistosoma mansoni	hypothetical protein	0.0198	0.5696	0.5696
Loa Loa (eye worm)	hypothetical protein	0.0031	0.0455	0.0455
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.1114	0.1152
Plasmodium falciparum	importin beta, putative	0.0031	0.047	1
Brugia malayi	intermediate filament protein	0.0031	0.0473	0.0489
Trypanosoma cruzi	fructose-1,6-bisphosphatase, cytosolic, putative	0.0324	0.9666	1
Schistosoma mansoni	intermediate filament proteins	0.0031	0.0473	0.0473
Echinococcus multilocularis	musashi	0.0031	0.0473	0.0473
Loa Loa (eye worm)	hypothetical protein	0.0074	0.1825	0.1825
Plasmodium falciparum	GTP-binding nuclear protein RAN/TC4	0.0023	0.021	0.1205
Toxoplasma gondii	sedoheptulose-1,7-bisphosphatase	0.012	0.3271	0.3263
Loa Loa (eye worm)	cytoplasmic intermediate filament protein	0.0017	0.0014	0.0014
Leishmania major		0.0324	0.9666	1
Brugia malayi	Melibiase family protein	0.0074	0.1825	0.1888
Brugia malayi	exodeoxyribonuclease III family protein	0.0022	0.0174	0.018
Giardia lamblia	GTP-binding nuclear protein RAN/TC4	0.0023	0.021	1
Echinococcus granulosus	lamin	0.0031	0.0473	0.0473
Brugia malayi	Muscleblind-like protein	0.0174	0.496	0.5131
Trypanosoma brucei	sedoheptulose-1,7-bisphosphatase	0.012	0.3271	0.3263
Schistosoma mansoni	ran	0.0023	0.021	0.021
Onchocerca volvulus		0.0031	0.0473	0.5
Echinococcus granulosus	GTP binding nuclear protein Ran	0.0023	0.021	0.021
Plasmodium vivax	GTP-binding nuclear protein RAN/TC4, putative	0.0023	0.021	0.1205
Loa Loa (eye worm)	transcription factor SMAD2	0.013	0.3575	0.3575
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0022	0.0174	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0052	0.1114	0.1114
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0022	0.0174	0.0174
Echinococcus granulosus	muscleblind protein	0.0174	0.496	0.496
Leishmania major	GTP-binding protein, putative	0.0023	0.021	0.0038
Trypanosoma brucei	GTP-binding nuclear protein rtb2, putative	0.0023	0.021	0.0038
Echinococcus multilocularis	muscleblind protein 1	0.0174	0.496	0.496
Loa Loa (eye worm)	hypothetical protein	0.0035	0.0598	0.0598
Schistosoma mansoni	hypothetical protein	0.0042	0.0803	0.0803
Schistosoma mansoni	transcription factor LCR-F1	0.0042	0.0803	0.0803

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.594 uM	Inhibition of human recombinant PAI1 assessed as rate of AMC release after 30 mins	ChEMBL.	20056540
IC50 (binding)	> 300 uM	Inhibition of antithrombin-3 assessed as residual alpha-thrombin activity	ChEMBL.	20056540

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: CHEMBL601265

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 1187692