TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 372.413 | Formula: C19H17FN2O3S
H donors: 1 H acceptors: 3 LogP: 3.44 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: O/N=C\c1cc(n(c1C)c1ccc(cc1)F)c1ccc(cc1)S(=O)(=O)C
InChi: 1S/C19H17FN2O3S/c1-13-15(12-21-23)11-19(22(13)17-7-5-16(20)6-8-17)14-3-9-18(10-4-14)26(2,24)25/h3-12,23H,1-2H3/b21-12-
InChiKey: NHHJLPQZUMSEBT-MTJSOVHGSA-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
Mus musculus	prostaglandin-endoperoxide synthase 2	Starlite/ChEMBL	References
Mus musculus	prostaglandin-endoperoxide synthase 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

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0551	0.3528	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0551	0.3528	1
Echinococcus granulosus	cysteine protease	0.0301	0.1205	0.1014
Onchocerca volvulus	Cathepsin F homolog	0.0551	0.3528	1
Plasmodium vivax	unspecified product	0.0301	0.1205	0.3416
Entamoeba histolytica	cysteine proteinase, putative	0.038	0.1944	0.3182
Echinococcus multilocularis	cysteine protease	0.0551	0.3528	0.3388
Leishmania major	cysteine peptidase A (CPA)	0.0551	0.3528	1
Brugia malayi	Cathepsin L-like cysteine proteinase	0.038	0.1944	0.1944
Brugia malayi	Cathepsin L-like precursor	0.0551	0.3528	0.3528
Echinococcus multilocularis	cathepsin b	0.1248	1	1
Entamoeba histolytica	cysteine proteinase, putative	0.0551	0.3528	1
Echinococcus multilocularis	cathepsin b	0.1248	1	1
Leishmania major	cathepsin L-like protease	0.0551	0.3528	1
Brugia malayi	Cathepsin L-like precursor	0.0551	0.3528	0.3528
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0551	0.3528	1
Brugia malayi	Cathepsin L-like precursor	0.0551	0.3528	0.3528
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0551	0.3528	0.3528
Echinococcus granulosus	cathepsin L	0.0301	0.1205	0.1014
Echinococcus multilocularis	cathepsin L cysteine protease	0.0551	0.3528	0.3388
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0551	0.3528	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0551	0.3528	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0551	0.3528	1
Plasmodium vivax	vivapain-2	0.0551	0.3528	1
Trypanosoma cruzi	cysteine proteinase, putative	0.0301	0.1205	0.1205
Brugia malayi	Cathepsin L-like precursor	0.038	0.1944	0.1944
Trypanosoma cruzi	cysteine peptidase, putative	0.0301	0.1205	0.1205
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0551	0.3528	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0551	0.3528	0.3528
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0551	0.3528	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0551	0.3528	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0551	0.3528	0.3388
Brugia malayi	Papain family cysteine protease containing protein	0.0301	0.1205	0.1205
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0551	0.3528	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0551	0.3528	1
Loa Loa (eye worm)	fibroinase	0.0551	0.3528	0.3528
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0551	0.3528	1
Trypanosoma cruzi	cysteine peptidase (N-terminal), putative	0.0301	0.1205	0.1205
Onchocerca volvulus		0.0551	0.3528	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0551	0.3528	0.3528
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0551	0.3528	0.3388
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0551	0.3528	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0551	0.3528	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0551	0.3528	1
Echinococcus granulosus	cathepsin b	0.1248	1	1
Trypanosoma brucei	cysteine peptidase C (CPC)	0.0476	0.2831	0.7
Onchocerca volvulus		0.0551	0.3528	1
Onchocerca volvulus	Cathepsin L homolog	0.0551	0.3528	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0551	0.3528	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0551	0.3528	1
Leishmania major	cathepsin L-like protease	0.0551	0.3528	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0551	0.3528	1
Echinococcus granulosus	cathepsin L cysteine protease	0.0301	0.1205	0.1014
Echinococcus multilocularis	cysteine protease	0.0551	0.3528	0.3388
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0551	0.3528	1
Brugia malayi	Papain family cysteine protease containing protein	0.0301	0.1205	0.1205
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0301	0.1205	0.1205
Loa Loa (eye worm)	cysteine protease	0.0551	0.3528	0.3528
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0551	0.3528	1
Schistosoma mansoni	SmCB2 peptidase (C01 family)	0.1248	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0551	0.3528	1
Brugia malayi	Cathepsin L-like precursor	0.0551	0.3528	0.3528
Trypanosoma cruzi	cysteine peptidase, putative	0.0551	0.3528	0.3528
Echinococcus multilocularis	cathepsin L cysteine protease	0.0551	0.3528	0.3388
Echinococcus granulosus	cathepsin b	0.1248	1	1
Plasmodium vivax	vivapain-3	0.0301	0.1205	0.3416
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1248	1	1
Plasmodium vivax	vivapain-1	0.0301	0.1205	0.3416
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0551	0.3528	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0551	0.3528	0.3528
Brugia malayi	Cathepsin L-like precursor	0.038	0.1944	0.1944
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0551	0.3528	1
Loa Loa (eye worm)	hypothetical protein	0.1248	1	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0551	0.3528	0.3528
Leishmania major	cathepsin L-like protease	0.0551	0.3528	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0551	0.3528	0.3528
Leishmania major	cathepsin L-like protease	0.0551	0.3528	1
Plasmodium vivax	vivapain-2	0.0551	0.3528	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0551	0.3528	1
Leishmania major	cathepsin L-like protease	0.0551	0.3528	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.038	0.1944	0.1944
Loa Loa (eye worm)	cathepsin B	0.0476	0.2831	0.2831
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0551	0.3528	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0551	0.3528	1
Onchocerca volvulus		0.0551	0.3528	1
Giardia lamblia	Cathepsin B precursor	0.0476	0.2831	0.5
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0551	0.3528	0.3388
Onchocerca volvulus	Cathepsin L homolog	0.0551	0.3528	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0301	0.1205	0.1205
Echinococcus granulosus	cathepsin l1	0.0551	0.3528	0.3388
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0551	0.3528	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0551	0.3528	1
Onchocerca volvulus		0.0551	0.3528	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0551	0.3528	1
Onchocerca volvulus		0.0551	0.3528	1
Giardia lamblia	Cathepsin B precursor	0.0476	0.2831	0.5
Onchocerca volvulus		0.0551	0.3528	1
Loa Loa (eye worm)	hypothetical protein	0.038	0.1944	0.1944
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0551	0.3528	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0551	0.3528	0.3528
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.1248	1	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1248	1	1
Loa Loa (eye worm)	hypothetical protein	0.0551	0.3528	0.3528
Leishmania major	cathepsin L-like protease	0.0551	0.3528	1
Echinococcus granulosus	cathepsin l1	0.038	0.1944	0.1769
Loa Loa (eye worm)	hypothetical protein	0.038	0.1944	0.1944
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.0476	0.2831	0.2831
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.038	0.1944	0.3182
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0551	0.3528	0.3388
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0551	0.3528	1
Schistosoma mansoni	hypothetical protein	0.0299	0.1187	0.1187
Trypanosoma cruzi	cysteine proteinase, putative	0.0301	0.1205	0.1205
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0551	0.3528	1
Schistosoma mansoni	cathepsin F (C01 family)	0.038	0.1944	0.1944
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0551	0.3528	1
Brugia malayi	Papain family cysteine protease containing protein	0.0551	0.3528	0.3528
Trypanosoma cruzi	cysteine protease, putative	0.0301	0.1205	0.1205
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.038	0.1944	0.3182
Leishmania major	cathepsin L-like protease	0.0551	0.3528	1
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0301	0.1205	0.1205
Echinococcus multilocularis	cathepsin L	0.0301	0.1205	0.1014
Leishmania major	cathepsin L-like protease	0.0551	0.3528	1
Giardia lamblia	Cathepsin B precursor	0.0476	0.2831	0.5
Toxoplasma gondii	cathepsin CPL	0.0551	0.3528	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0551	0.3528	0.3528
Brugia malayi	Cathepsin L-like precursor	0.0551	0.3528	0.3528
Trypanosoma cruzi	cysteine peptidase C (CPC), putative	0.0476	0.2831	0.2831
Onchocerca volvulus		0.0551	0.3528	1
Brugia malayi	cathepsin L-like precursor	0.038	0.1944	0.1944
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0551	0.3528	1
Brugia malayi	Cathepsin L-like precursor	0.0551	0.3528	0.3528
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0551	0.3528	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0551	0.3528	1
Loa Loa (eye worm)	ctsf protein	0.0551	0.3528	0.3528
Loa Loa (eye worm)	hypothetical protein	0.038	0.1944	0.1944
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0551	0.3528	1
Entamoeba histolytica	cysteine proteinase, putative	0.0551	0.3528	1
Schistosoma mansoni	cathepsin B-like peptidase (C01 family)	0.1248	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0551	0.3528	1
Entamoeba histolytica	cysteine protease, putative	0.0551	0.3528	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.0476	0.2831	0.7
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0551	0.3528	1

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.36 uM	Inhibition of COX2 in mouse J774 cells assessed as inhibition of LPS-induced PGE2 production by radioimmunoassay	ChEMBL.	23680444
IC50 (binding)	> 10 uM	Inhibition of COX1 in mouse J774 cells using arachidonic acid as substrate assessed as inhibition of PGE2 production incubated for 15 mins prior to substrate addition measured after 30 mins by radioimmunoassay	ChEMBL.	23680444
Inhibition (functional)	= 47 %	Analgesic activity in Swiss albino mouse inflammatory pain model assessed as inhibition of acetic acid-induced writhing at 40 mg/kg, po administered 30 mins prior to acetic acid challenge relative to vehicle-treated control	ChEMBL.	23680444

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: CHEMBL2391050

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 1781216