TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 608.07 | Formula: C26H33ClF3N3O6S
H donors: 1 H acceptors: 5 LogP: 5.33 Rotable bonds: 18
Rule of 5 violations (Lipinski): 2
SMILES: CCCCCS(=O)(=O)NC(=O)CCc1ccc(cc1Oc1ncc(cc1Cl)C(F)(F)F)OCC(=O)N(CC)CC
InChi: 1S/C26H33ClF3N3O6S/c1-4-7-8-13-40(36,37)32-23(34)12-10-18-9-11-20(38-17-24(35)33(5-2)6-3)15-22(18)39-25-21(27)14-19(16-31-25)26(28,29)30/h9,11,14-16H,4-8,10,12-13,17H2,1-3H3,(H,32,34)
InChiKey: QJYLTDWYLMHVJL-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	peroxisome proliferator-activated receptor gamma	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
Echinococcus granulosus	ecdysone induced protein 78C	peroxisome proliferator-activated receptor gamma	477 aa	447 aa	28.2 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0011	0.0013	0.0013
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0033	0.4371
Trichomonas vaginalis	Clan CA, family C1, cathepsin B-like cysteine peptidase	0.1078	0.6194	1
Onchocerca volvulus		0.0022	0.0076	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.0076	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0022	0.0076	0.0076
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.0076	1
Loa Loa (eye worm)	fibroinase	0.0022	0.0076	1
Entamoeba histolytica	cysteine proteinase, putative	0.0015	0.0033	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0076	0.0101
Onchocerca volvulus		0.0022	0.0076	1
Brugia malayi	Cathepsin L-like precursor	0.0022	0.0076	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0076	0.0101
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0015	0.0033	0.4371
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0076	0.0101
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.0033	0.0032
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0076	0.0101
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0022	0.0076	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0022	0.0076	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0076	0.0101
Echinococcus granulosus	cathepsin l1	0.0015	0.0033	0.4371
Entamoeba histolytica	cysteine protease, putative	0.0022	0.0076	1
Leishmania major	cathepsin L-like protease	0.0022	0.0076	0.5
Onchocerca volvulus		0.0022	0.0076	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0015	0.0033	0.0032
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0076	0.0101
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0033	0.4371
Schistosoma mansoni	cathepsin F (C01 family)	0.0022	0.0076	0.0076
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.0076	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0015	0.0033	0.0033
Onchocerca volvulus	Cathepsin L homolog	0.0022	0.0076	1
Plasmodium falciparum	dipeptidyl aminopeptidase 1	0.1734	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.0076	1
Entamoeba histolytica	cysteine proteinase, putative	0.0022	0.0076	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0022	0.0076	0.0101
Echinococcus granulosus	cathepsin L	0.0011	0.0013	0.1744
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.0076	1
Brugia malayi	cathepsin L-like precursor	0.0015	0.0033	0.4371
Echinococcus granulosus	cathepsin L cysteine protease	0.0011	0.0013	0.1744
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0076	0.0101
Loa Loa (eye worm)	cysteine protease	0.0022	0.0076	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.0076	1
Loa Loa (eye worm)	hypothetical protein	0.0015	0.0033	0.4371
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0076	0.0101
Leishmania major	cathepsin L-like protease	0.0022	0.0076	0.5
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0011	0.0013	0.0013
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0076	0.0101
Echinococcus multilocularis	cysteine protease	0.0022	0.0076	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0076	0.0101
Plasmodium vivax	dipeptidyl aminopeptidase 3, putative	0.0661	0.3776	0.3768
Brugia malayi	Papain family cysteine protease containing protein	0.0011	0.0013	0.1744
Leishmania major	cathepsin L-like protease	0.0022	0.0076	0.5
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0022	0.0076	1
Leishmania major	cathepsin L-like protease	0.0022	0.0076	0.5
Toxoplasma gondii	cathepsin CPC1	0.1734	1	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.0076	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0022	0.0076	1
Brugia malayi	Cathepsin L-like precursor	0.0022	0.0076	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.0076	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0022	0.0076	1
Toxoplasma gondii	preprocathepsin c precursor, putative	0.1734	1	1
Brugia malayi	Cathepsin L-like precursor	0.0015	0.0033	0.4371
Onchocerca volvulus	Cathepsin F homolog	0.0022	0.0076	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0076	0.0101
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0022	0.0076	1
Schistosoma mansoni	dipeptidyl-peptidase I (C01 family)	0.1734	1	1
Plasmodium falciparum	dipeptidyl aminopeptidase 2	0.1734	1	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.0076	1
Onchocerca volvulus		0.0022	0.0076	1
Echinococcus multilocularis	cathepsin L	0.0011	0.0013	0.1744
Brugia malayi	Cathepsin L-like precursor	0.0022	0.0076	1
Echinococcus granulosus	cysteine protease	0.0011	0.0013	0.1744
Leishmania major	cathepsin L-like protease	0.0022	0.0076	0.5
Echinococcus granulosus	cathepsin l1	0.0022	0.0076	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0076	0.0101
Echinococcus multilocularis	cathepsin L cysteine protease	0.0022	0.0076	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0022	0.0076	0.0062
Onchocerca volvulus		0.0015	0.0033	0.4371
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0076	0.0101
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.0076	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0022	0.0076	0.0062
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0076	0.0101
Brugia malayi	Cathepsin L-like precursor	0.0022	0.0076	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0076	0.0101
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.0076	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0076	0.0101
Toxoplasma gondii	cathepsin CPC2	0.0661	0.3776	0.3729
Brugia malayi	Cathepsin L-like precursor	0.0015	0.0033	0.4371
Plasmodium vivax	vivapain-2	0.0022	0.0076	0.0062
Plasmodium vivax	vivapain-2	0.0022	0.0076	0.0062
Onchocerca volvulus	Cathepsin L homolog	0.0022	0.0076	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0076	0.0101
Schistosoma mansoni	SmCL2-like peptidase (C01 family)	0.0011	0.0013	0.0013
Leishmania major	cathepsin L-like protease	0.0022	0.0076	0.5
Brugia malayi	Cathepsin L-like precursor	0.0022	0.0076	1
Loa Loa (eye worm)	ctsf protein	0.0022	0.0076	1
Plasmodium falciparum	dipeptidyl aminopeptidase 3	0.0661	0.3776	0.3768
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0022	0.0076	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.0076	1
Onchocerca volvulus		0.0022	0.0076	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0076	0.0101
Entamoeba histolytica	cysteine proteinase, putative	0.0022	0.0076	1
Echinococcus multilocularis	cysteine protease	0.0022	0.0076	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.0076	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0022	0.0076	1
Leishmania major	cathepsin L-like protease	0.0022	0.0076	0.5
Onchocerca volvulus		0.0022	0.0076	1
Leishmania major	cathepsin L-like protease	0.0022	0.0076	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0076	0.0101
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0022	0.0076	0.0101
Onchocerca volvulus		0.0022	0.0076	1
Plasmodium vivax	dipeptidyl aminopeptidase 2, putative	0.1734	1	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0076	0.0101
Leishmania major	cysteine peptidase A (CPA)	0.0022	0.0076	0.5
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0076	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0076	0.0101
Brugia malayi	Papain family cysteine protease containing protein	0.0022	0.0076	1
Brugia malayi	Cathepsin L-like precursor	0.0022	0.0076	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0022	0.0076	0.0062
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0022	0.0076	0.0101
Plasmodium vivax	dipeptidyl aminopeptidase 1, putative	0.1734	1	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0022	0.0076	0.0101
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0022	0.0076	1
Brugia malayi	Papain family cysteine protease containing protein	0.0011	0.0013	0.1744
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0015	0.0033	0.3182
Trypanosoma cruzi	cysteine peptidase, putative	0.0022	0.0076	1

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 6.9 nM	Transactivation of human PPARgamma1 expressed in CHO-K1 cells co-expressing RXRalpha and PPRE after 1 day by luciferase reporter gene assay	ChEMBL.	22503460

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: CHEMBL2022746

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 1634458