TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 582.378 | Formula: C25H16Cl2F3N3O4S
H donors: 1 H acceptors: 4 LogP: 6.88 Rotable bonds: 7
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)[C@H](Oc1cc(ccc1Cl)Cn1c(=O)n(c2c1cc(cc2)C(F)(F)F)c1nc2c(s1)cc(cc2)Cl)C
InChi: 1S/C25H16Cl2F3N3O4S/c1-12(22(34)35)37-20-8-13(2-5-16(20)27)11-32-19-9-14(25(28,29)30)3-7-18(19)33(24(32)36)23-31-17-6-4-15(26)10-21(17)38-23/h2-10,12H,11H2,1H3,(H,34,35)/t12-/m1/s1
InChiKey: ZCKJTXYTXCEUGV-GFCCVEGCSA-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	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	proteasome catalytic subunit 2 (T01 family)	0.0011	0.016	0.016
Leishmania major	triosephosphate isomerase	0.0099	0.6314	0.6255
Echinococcus granulosus	triosephosphate isomerase	0.0099	0.6314	0.6314
Schistosoma mansoni	proteasome subunit alpha 7 (T01 family)	0.0011	0.016	0.016
Brugia malayi	proteasome subunit alpha type 1	0.0011	0.016	0.016
Brugia malayi	proteasome subunit beta type 3	0.0011	0.016	0.016
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0152	1	1
Chlamydia trachomatis	triosephosphate isomerase	0.0099	0.6314	0.5
Loa Loa (eye worm)	proteasome subunit alpha type 7-1	0.0011	0.016	0.016
Brugia malayi	Proteasome subunit alpha type 1	0.0011	0.016	0.016
Echinococcus granulosus	subfamily T1A non peptidase ue	0.0011	0.016	0.016
Echinococcus granulosus	proteasome prosome macropain subunit beta	0.0011	0.016	0.016
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0011	0.016	0.016
Echinococcus granulosus	proteasome prosome macropain subunit beta type	0.0011	0.016	0.016
Echinococcus granulosus	proteasome prosome macropain subunit beta	0.0011	0.016	0.016
Schistosoma mansoni	subfamily T1A non-peptidase homologue (T01 family)	0.0011	0.016	0.016
Echinococcus multilocularis	triosephosphate isomerase	0.0099	0.6314	0.6314
Echinococcus granulosus	proteasome subunit alpha type 6	0.0011	0.016	0.016
Echinococcus granulosus	proteasome subunit alpha type 2	0.0011	0.016	0.016
Loa Loa (eye worm)	proteasome subunit alpha type 3	0.0011	0.016	0.016
Mycobacterium leprae	proteasome (beta subunit) PrcB	0.0152	1	1
Echinococcus multilocularis	proteasome (prosome, macropain) subunit, beta	0.0011	0.016	0.016
Echinococcus granulosus	Proteasome subunit alpha type 7	0.0011	0.016	0.016
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.0152	1	1
Schistosoma mansoni	proteasome catalytic subunit 1 (T01 family)	0.0011	0.016	0.016
Loa Loa (eye worm)	triosephosphate isomerase	0.0099	0.6314	0.6314
Brugia malayi	20S proteasome alpha5 subunit	0.0011	0.016	0.016
Trichomonas vaginalis	triosephosphate isomerase, putative	0.0099	0.6314	0.6255
Schistosoma mansoni	subfamily T1A non-peptidase homologue (T01 family)	0.0011	0.016	0.016
Schistosoma mansoni	proteasome subunit beta 4 (T01 family)	0.0011	0.016	0.016
Echinococcus multilocularis	Proteasome subunit alpha type 7	0.0011	0.016	0.016
Schistosoma mansoni	proteasome subunit beta 3 (T01 family)	0.0011	0.016	0.016
Mycobacterium tuberculosis	Probable triosephosphate isomerase Tpi (TIM)	0.0099	0.6314	0.6255
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0011	0.016	0.016
Schistosoma mansoni	subfamily T1A non-peptidase homologue (T01 family)	0.0011	0.016	0.016
Trichomonas vaginalis	triosephosphate isomerase, putative	0.0099	0.6314	0.6255
Echinococcus granulosus	proteasome subunit beta t family	0.0011	0.016	0.016
Brugia malayi	proteasome subunit beta type 2	0.0011	0.016	0.016
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.0152	1	1
Schistosoma mansoni	proteasome subunit alpha 3 (T01 family)	0.0011	0.016	0.016
Mycobacterium ulcerans	proteasome PrcB	0.0152	1	1
Loa Loa (eye worm)	PAS-3 protein	0.0011	0.016	0.016
Brugia malayi	proteasome subunit alpha type 3	0.0011	0.016	0.016
Plasmodium vivax	triosephosphate isomerase, putative	0.004	0.2176	0.2049
Echinococcus granulosus	Proteasome subunit alpha beta	0.0011	0.016	0.016
Echinococcus multilocularis	proteasome subunit alpha type 2	0.0011	0.016	0.016
Plasmodium vivax	proteasome subunit beta type-5, putative	0.0152	1	1
Wolbachia endosymbiont of Brugia malayi	triosephosphate isomerase	0.0099	0.6314	1
Plasmodium falciparum	proteasome subunit beta type-5	0.0152	1	1
Echinococcus multilocularis	20S proteasome subunit alpha 6	0.0011	0.016	0.016
Echinococcus multilocularis	proteasome subunit beta (t family) proteasome (prosome macropain) subunit beta	0.0011	0.016	0.016
Loa Loa (eye worm)	20S proteasome alpha5 subunit	0.0011	0.016	0.016
Schistosoma mansoni	proteasome subunit beta 3 (T01 family)	0.0011	0.016	0.016
Loa Loa (eye worm)	proteasome subunit beta type 1	0.0011	0.016	0.016
Echinococcus multilocularis	Proteasome subunit alpha type 7	0.0011	0.016	0.016
Loa Loa (eye worm)	proteasome subunit alpha type 2	0.0011	0.016	0.016
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0011	0.016	0.016
Treponema pallidum	triosephosphate isomerase	0.0099	0.6314	0.5
Brugia malayi	triosephosphate isomerase	0.0099	0.6314	0.6314
Echinococcus multilocularis	Proteasome subunit alpha type 7	0.0011	0.016	0.016
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.0152	1	1
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.0152	1	1
Loa Loa (eye worm)	proteasome subunit alpha type 6	0.0011	0.016	0.016
Echinococcus granulosus	proteasome prosome macropain subunit alpha	0.0011	0.016	0.016
Echinococcus granulosus	proteasome prosome macropain	0.0152	1	1
Mycobacterium leprae	Probable triosephosphate isomerase Tpi (TIM)	0.0099	0.6314	0.6255
Schistosoma mansoni	proteasome subunit alpha 1 (T01 family)	0.0011	0.016	0.016
Echinococcus granulosus	20S proteasome subunit alpha 6	0.0011	0.016	0.016
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.0152	1	1
Echinococcus multilocularis	proteasome (prosome macropain) subunit alpha	0.0011	0.016	0.016
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0011	0.016	0.016
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0011	0.016	0.016
Brugia malayi	proteasome subunit beta type 1	0.0011	0.016	0.016
Brugia malayi	proteasome subunit alpha type 2	0.0011	0.016	0.016
Mycobacterium ulcerans	triosephosphate isomerase	0.0099	0.6314	0.6255
Entamoeba histolytica	triosephosphate isomerase	0.0099	0.6314	0.6255
Echinococcus multilocularis	proteasome subunit beta type 6	0.0011	0.016	0.016
Brugia malayi	proteasome subunit alpha type 6	0.0011	0.016	0.016
Trypanosoma brucei	triosephosphate isomerase	0.0099	0.6314	0.6255
Echinococcus granulosus	proteasome subunit beta type 7	0.0011	0.016	0.016
Brugia malayi	proteasome subunit alpha type 4	0.0011	0.016	0.016
Schistosoma mansoni	proteasome subunit alpha 4 (T01 family)	0.0011	0.016	0.016
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0011	0.016	0.016
Schistosoma mansoni	proteasome subunit alpha 6 (T01 family)	0.0011	0.016	0.016
Echinococcus multilocularis	proteasome (prosome macropain) subunit beta type	0.0011	0.016	0.016
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0152	1	1
Echinococcus multilocularis	Proteasome, subunit alpha beta	0.0011	0.016	0.016
Brugia malayi	Proteasome subunit alpha type 7-1	0.0011	0.016	0.016
Loa Loa (eye worm)	proteasome subunit alpha type 1	0.0011	0.016	0.016
Toxoplasma gondii	triose-phosphate isomerase TPI-II	0.0099	0.6314	0.6255
Echinococcus multilocularis	proteasome subunit beta type 7	0.0011	0.016	0.016
Echinococcus multilocularis	proteasome (prosome, macropain) subunit, beta	0.0011	0.016	0.016
Echinococcus multilocularis	subfamily T1A non peptidase ue	0.0011	0.016	0.016
Schistosoma mansoni	proteasome subunit beta 1 (T01 family)	0.0011	0.016	0.016
Schistosoma mansoni	proteasome subunit alpha 2 (T01 family)	0.0011	0.016	0.016
Echinococcus multilocularis	proteasome (prosome, macropain)	0.0152	1	1
Leishmania major	proteasome beta 5 subunit, putative	0.0152	1	1
Loa Loa (eye worm)	proteasome subunit beta type 2	0.0011	0.016	0.016
Brugia malayi	Proteasome A-type and B-type family protein	0.0011	0.016	0.016
Schistosoma mansoni	triosephosphate isomerase	0.0099	0.6314	0.6314
Echinococcus granulosus	proteasome subunit beta type 6	0.0011	0.016	0.016
Giardia lamblia	Triosephosphate isomerase, cytosolic	0.0099	0.6314	0.6255
Toxoplasma gondii	proteasome subunit beta type, putative	0.0152	1	1
Plasmodium vivax	triosephosphate isomerase, putative	0.0099	0.6314	0.6255
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.0152	1	1
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.0152	1	1
Brugia malayi	Proteasome A-type and B-type family protein	0.0011	0.016	0.016
Brugia malayi	Proteasome A-type and B-type family protein	0.0011	0.016	0.016
Loa Loa (eye worm)	proteasome subunit beta type 3	0.0011	0.016	0.016
Trypanosoma cruzi	triosephosphate isomerase, putative	0.0099	0.6314	0.6255
Plasmodium falciparum	triosephosphate isomerase	0.0099	0.6314	0.6255
Toxoplasma gondii	triose-phosphate isomerase TPI-I	0.0099	0.6314	0.6255
Plasmodium falciparum	triosephosphate isomerase, putative	0.004	0.2176	0.2049
Onchocerca volvulus	Notchless protein homolog	0.0011	0.016	1
Schistosoma mansoni	triosephosphate isomerase	0.004	0.2176	0.2176
Echinococcus multilocularis	proteasome subunit alpha type 6	0.0011	0.016	0.016

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 1374 nM	Binding affinity to human PPARgamma by scintillation proximity assay	ChEMBL.	22070604
IC50 (binding)	> 50 uM	Binding affinity to human PPARalpha expressed in COS-1 by scintillation proximity assay	ChEMBL.	22070604
IC50 (binding)	> 50 uM	Binding affinity to PPARdelta by scintillation proximity assay	ChEMBL.	22070604

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: CHEMBL1946569

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 1568656