TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 446.606 | Formula: C21H22N2O3S3
H donors: 1 H acceptors: 3 LogP: 4.09 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc(cc1)c1sc(cc1S(=O)(=O)N1CCCC1)C(=O)NCc1cccs1
InChi: 1S/C21H22N2O3S3/c1-15-6-8-16(9-7-15)20-19(29(25,26)23-10-2-3-11-23)13-18(28-20)21(24)22-14-17-5-4-12-27-17/h4-9,12-13H,2-3,10-11,14H2,1H3,(H,22,24)
InChiKey: NVANVFNPZWSWRM-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	signal transducer and activator of transcription 3 (acute-phase response factor)	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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.193	0.1241
Trichomonas vaginalis	hypothetical protein	0.0075	0.1479	0.0234
Onchocerca volvulus		0.0022	0.0031	0.0225
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0235	0.5856	1
Brugia malayi	neuroendocrine convertase 1 precursor	0.0243	0.6074	0.6074
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0031	0.0031
Onchocerca volvulus		0.0071	0.1374	1
Onchocerca volvulus		0.0024	0.0096	0.0697
Schistosoma mansoni	hypothetical protein	0.0022	0.0031	0.0031
Onchocerca volvulus		0.0022	0.0031	0.0225
Trichomonas vaginalis	conserved hypothetical protein	0.0075	0.1479	0.0234
Echinococcus granulosus	protein will die slowly	0.0071	0.1374	0.1374
Trichomonas vaginalis	neuroendocrine convertase 2 precursor, putative	0.0075	0.1479	0.0234
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.193	0.1241
Loa Loa (eye worm)	TK/ROR protein kinase	0.0029	0.0225	0.0225
Echinococcus multilocularis	neuroendocrine convertase 2	0.0243	0.6074	0.7634
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0059	0.1048	0.1048
Brugia malayi	Furin-like cysteine rich region family protein	0.0057	0.1007	0.1007
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0769	0.0769
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0031	0.0031
Brugia malayi	hypothetical protein	0.0022	0.0031	0.0031
Trichomonas vaginalis	conserved hypothetical protein	0.0075	0.1479	0.0234
Schistosoma mansoni	hypothetical protein	0.0022	0.0031	0.0031
Echinococcus multilocularis	epidermal growth factor receptor	0.0057	0.1007	0.1266
Brugia malayi	STAT protein, DNA binding domain containing protein	0.0191	0.4649	0.4649
Trichomonas vaginalis	leucine-rich repeat protein, BspA family	0.0075	0.1479	0.0234
Echinococcus granulosus	Furin 1	0.0091	0.193	0.193
Echinococcus multilocularis	Furin 1	0.0091	0.193	0.2426
Loa Loa (eye worm)	TK/ALK protein kinase	0.0022	0.0031	0.0031
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0225	0.0225
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0031	0.0031
Plasmodium falciparum	cysteine repeat modular protein 1	0.0029	0.0225	0.5
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0235	0.5856	1
Loa Loa (eye worm)	integrin beta-2	0.0321	0.8214	0.8214
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.193	0.1241
Brugia malayi	hypothetical protein	0.0049	0.0769	0.0769
Trichomonas vaginalis	conserved hypothetical protein	0.0075	0.1479	0.0234
Toxoplasma gondii	kringle domain-containing protein	0.0029	0.0225	0.5
Trichomonas vaginalis	conserved hypothetical protein	0.0075	0.1479	0.0234
Echinococcus multilocularis	tissue type plasminogen activator	0.0029	0.0225	0.0282
Loa Loa (eye worm)	proprotein convertase 2	0.0091	0.193	0.193
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.193	0.1241
Echinococcus multilocularis	MAM	0.0022	0.0031	0.0039
Echinococcus granulosus	integrin beta 2	0.0238	0.5938	0.5938
Schistosoma mansoni	matrix metallopeptidase-9 (M10 family)	0.0068	0.129	0.129
Echinococcus granulosus	epidermal growth factor receptor	0.0057	0.1007	0.1007
Loa Loa (eye worm)	transcription factor SMAD2	0.0091	0.1935	0.1935
Schistosoma mansoni	subfamily S8B unassigned peptidase (S08 family)	0.0386	1	1
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0057	0.1007	0.1007
Schistosoma mansoni	integrin beta subunit	0.0189	0.4605	0.4605
Loa Loa (eye worm)	WD40 repeat protein	0.0071	0.1374	0.1374
Echinococcus multilocularis	protein will die slowly	0.0071	0.1374	0.1727
Schistosoma mansoni	hypothetical protein	0.0071	0.1374	0.1374
Echinococcus multilocularis	proprotein convertase subtilisin:kexin type 5	0.0235	0.5856	0.736
Loa Loa (eye worm)	STAT protein	0.0191	0.4649	0.4649
Schistosoma mansoni	furin-1 (S08 family)	0.0168	0.4031	0.4031
Trichomonas vaginalis	conserved hypothetical protein	0.0075	0.1479	0.0234
Schistosoma mansoni	tyrosine kinase	0.0057	0.1007	0.1007
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.193	0.1241
Echinococcus granulosus	proprotein convertase subtilisin:kexin type 5	0.0235	0.5856	0.5856
Brugia malayi	Protein kinase domain containing protein	0.0022	0.0031	0.0031
Trichomonas vaginalis	proprotein convertase subtilisin/kexin type, putative	0.0075	0.1479	0.0234
Echinococcus multilocularis		0.0312	0.7956	1
Brugia malayi	MH2 domain containing protein	0.0091	0.1935	0.1935
Trichomonas vaginalis	conserved hypothetical protein	0.0075	0.1479	0.0234
Brugia malayi	Kelch motif family protein	0.0059	0.1048	0.1048
Echinococcus granulosus	tissue type plasminogen activator	0.0029	0.0225	0.0225
Trypanosoma cruzi	hypothetical protein, conserved	0.0029	0.0225	1
Echinococcus granulosus	furin	0.0386	1	1
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0029	0.0225	0.5
Onchocerca volvulus		0.0029	0.0225	0.1635
Trichomonas vaginalis	conserved hypothetical protein	0.0075	0.1479	0.0234
Brugia malayi	proprotein convertase 2	0.0243	0.6074	0.6074
Trichomonas vaginalis	conserved hypothetical protein	0.0075	0.1479	0.0234
Schistosoma mansoni	subfamily S8B non-peptidase homologue (S08 family)	0.0091	0.193	0.193
Echinococcus granulosus	neuroendocrine convertase 2	0.0243	0.6074	0.6074
Leishmania major	hypothetical protein, conserved	0.0029	0.0225	0.5
Brugia malayi	Integrin beta pat-3 precursor	0.0321	0.8214	0.8214
Loa Loa (eye worm)	hypothetical protein	0.0386	1	1
Schistosoma mansoni	hypothetical protein	0.0029	0.0225	0.0225
Loa Loa (eye worm)	hypothetical protein	0.0151	0.3579	0.3579
Trichomonas vaginalis	conserved hypothetical protein	0.0075	0.1479	0.0234
Trichomonas vaginalis	conserved hypothetical protein	0.0075	0.1479	0.0234
Brugia malayi	Kringle domain containing protein	0.0029	0.0225	0.0225
Loa Loa (eye worm)	endoprotease bli-4	0.0386	1	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0091	0.1935	0.1935
Brugia malayi	Protein kinase domain containing protein	0.0029	0.0225	0.0225
Echinococcus granulosus	MAM	0.0022	0.0031	0.0031
Trichomonas vaginalis	Clan SB, family S8, subtilisin-like serine peptidase	0.0091	0.193	0.1241
Giardia lamblia	High cysteine membrane protein Group 2	0.0144	0.3361	1
Brugia malayi	celfurPC protein	0.0312	0.7956	0.7956
Loa Loa (eye worm)	hypothetical protein	0.0027	0.0186	0.0186
Trichomonas vaginalis	conserved hypothetical protein	0.0075	0.1479	0.0234
Trypanosoma brucei	serine peptidase, clan SB, family S8-like protein	0.0027	0.0166	0.5
Echinococcus multilocularis	integrin beta 2	0.0238	0.5938	0.7464
Schistosoma mansoni	septate junction protein	0.0026	0.0135	0.0135
Brugia malayi	Will die slowly protein	0.0071	0.1374	0.1374
Schistosoma mansoni	hypothetical protein	0.0075	0.1479	0.1479

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)		Induction of STAT1 phosphorylation in human HeLa cells at 30 to 100 uM by Western blot analysis	ChEMBL.	21030257
Activity (binding)	= 5 uM	Inhibition of STAT3 in IL-6-stimulated human MDA-MB-231 cells assessed as reduction in cell viability at 5 to 100 uM after 24 hrs by MTS assay	ChEMBL.	21030257
Activity (binding)	= 5 uM	Inhibition of STAT3 in human HeLa cells at 5 to 100 uM by luciferase reporter assay	ChEMBL.	21030257
EC50 (binding)	= 15 uM	Inhibition of STAT3 in human HeLa cells by luciferase reporter assay	ChEMBL.	21030257
Inhibition (binding)	= 40 %	Inhibition of STAT3 in IL-6-stimulated human MDA-MB-231 cells assessed as reduction in cell viability up to 125 uM after 24 hrs by MTS assay	ChEMBL.	21030257

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: CHEMBL1289974

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 1266148