TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 649.948 | Formula: C34H27Cl3N2O5
H donors: 1 H acceptors: 4 LogP: 8.58 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)c1ccc(cc1)N(C(=O)c1ccc(cc1Cl)OCc1c(onc1c1c(Cl)cccc1Cl)C(C)C)Cc1ccccc1
InChi: 1S/C34H27Cl3N2O5/c1-20(2)32-26(31(38-44-32)30-27(35)9-6-10-28(30)36)19-43-24-15-16-25(29(37)17-24)33(40)39(18-21-7-4-3-5-8-21)23-13-11-22(12-14-23)34(41)42/h3-17,20H,18-19H2,1-2H3,(H,41,42)
InChiKey: HXEWPVNRCHPZIB-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	nuclear receptor subfamily 1, group H, member 4	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	nuclear receptor subfamily 1, group H, member 4	476 aa	402 aa	28.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	serine/threonine protein kinase	0.0953	0.6647	1
Leishmania major	rac serine-threonine kinase, putative,protein kinase, putative	0.0095	0.0074	1
Trichomonas vaginalis	AGC family protein kinase	0.0095	0.0074	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.0447	0.2769	0.2769
Entamoeba histolytica	protein kinase, putative	0.0095	0.0074	0.0074
Trypanosoma cruzi	NIMA-related kinase, putative	0.0095	0.0074	0.0111
Loa Loa (eye worm)	AGC/DMPK/GEK protein kinase	0.0447	0.2769	0.2769
Entamoeba histolytica	protein kinase, putative	0.0095	0.0074	0.0074
Entamoeba histolytica	protein kinase, putative	0.1391	1	1
Entamoeba histolytica	protein kinase, putative	0.1305	0.9342	0.9342
Echinococcus granulosus	sodium:potassium dependent atpase beta subunit	0.0858	0.5915	0.8899
Trypanosoma cruzi	Serine/threonine-protein kinase NEK17, putative	0.0095	0.0074	0.0111
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0095	0.0074	0.0074
Echinococcus multilocularis	Ribosomal protein S6 kinase beta 2	0.0447	0.2769	0.4166
Trichomonas vaginalis	AGC family protein kinase	0.0095	0.0074	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.1391	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0095	0.0074	0.0074
Trypanosoma brucei	protein kinase, putative	0.0095	0.0074	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.1391	1	1
Trichomonas vaginalis	3-phosphoinositide dependent protein kinase-1, putative	0.0095	0.0074	0.0074
Trypanosoma cruzi	NIMA-related kinase, putative	0.0095	0.0074	0.0111
Trypanosoma cruzi	NEK family Serine/threonine-protein kinase, putative	0.0095	0.0074	0.0111
Trichomonas vaginalis	AGC family protein kinase	0.0095	0.0074	0.0074
Leishmania major	protein kinase, putative	0.0095	0.0074	1
Schistosoma mansoni	serine/threonine-protein kinase	0.0953	0.6647	1
Trichomonas vaginalis	AGC family protein kinase	0.0095	0.0074	0.0074
Echinococcus multilocularis	rac serine:threonine kinase	0.0953	0.6647	1
Toxoplasma gondii	calcium dependent protein kinase CDPK7	0.0095	0.0074	0.0079
Onchocerca volvulus		0.0086	0	0.5
Leishmania major	serine/threonine-protein kinase a, putative	0.0095	0.0074	1
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0095	0.0074	0.0074
Loa Loa (eye worm)	AGC/AKT protein kinase	0.1391	1	1
Echinococcus multilocularis	Protein kinase C, brain isozyme	0.0447	0.2769	0.4166
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0867	0.5989	0.901
Plasmodium vivax	rac-beta serine/threonine protein kinase, putative	0.0867	0.5989	1
Loa Loa (eye worm)	AGC/RSK/P70 protein kinase	0.1305	0.9342	0.9342
Leishmania major	folate/biopterin transporter, putative	0.0095	0.0074	1
Onchocerca volvulus		0.0086	0	0.5
Echinococcus granulosus	protein kinase c iota type	0.0447	0.2769	0.4166
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0447	0.2769	0.4166
Onchocerca volvulus	outspread protein homolog	0.0086	0	0.5
Brugia malayi	Protein kinase domain containing protein	0.0447	0.2769	0.2769
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0953	0.6647	0.6647
Trichomonas vaginalis	AGC family protein kinase	0.1391	1	1
Echinococcus multilocularis	serine threonine protein kinase	0.0447	0.2769	0.4166
Schistosoma mansoni	serine/threonine protein kinase	0.0447	0.2769	0.4166
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0095	0.0074	0.0074
Echinococcus multilocularis	nervana 2	0.0858	0.5915	0.8899
Schistosoma mansoni	serine/threonine protein kinase	0.0447	0.2769	0.4166
Plasmodium vivax	calcium-dependent protein kinase 7, putative	0.0095	0.0074	0.0123
Toxoplasma gondii	protein kinase domain-containing protein	0.0095	0.0074	0.0079
Echinococcus granulosus	serine:threonine protein kinase N2	0.0447	0.2769	0.4166
Trichomonas vaginalis	AGC family protein kinase	0.0095	0.0074	0.0074
Echinococcus granulosus	protein kinase c epsilon type	0.0447	0.2769	0.4166
Leishmania major	protein kinase, putative,serine/threonine protein kinase, putative	0.0095	0.0074	1
Trypanosoma cruzi	Protein kinase B	0.0953	0.6647	1
Echinococcus multilocularis	protein kinase c epsilon type	0.0447	0.2769	0.4166
Echinococcus multilocularis	ribosomal protein S6 kinase alpha 3	0.0447	0.2769	0.4166
Trichomonas vaginalis	AGC family protein kinase	0.0095	0.0074	0.0074
Onchocerca volvulus		0.0086	0	0.5
Trichomonas vaginalis	ribosomal protein S6 kinase, 90kD, polypeptide, putative	0.0095	0.0074	0.0074
Echinococcus multilocularis	serine threonine protein kinase nrc serine threonine protein kinase gad	0.0867	0.5989	0.901
Trichomonas vaginalis	AGC family protein kinase	0.0447	0.2769	0.2769
Echinococcus granulosus	Glutaredoxin protein 5	0.0858	0.5915	0.8899
Echinococcus granulosus	Ribosomal protein S6 kinase beta 2	0.0447	0.2769	0.4166
Entamoeba histolytica	protein kinase, putative	0.0095	0.0074	0.0074
Onchocerca volvulus	Protein melted homolog	0.0086	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.0095	0.0074	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.0095	0.0074	0.0074
Entamoeba histolytica	protein kinase, putative	0.0447	0.2769	0.2769
Trichomonas vaginalis	serine/threonine-protein kinase sgk, putative	0.0437	0.2695	0.2695
Loa Loa (eye worm)	AGC/PKC/ETA protein kinase	0.0447	0.2769	0.2769
Brugia malayi	p70 ribosomal S6 kinase beta	0.1305	0.9342	0.9342
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0095	0.0074	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.1391	1	1
Entamoeba histolytica	protein kinase, putative	0.0095	0.0074	0.0074
Echinococcus multilocularis	serine:threonine protein kinase N2	0.0447	0.2769	0.4166
Trichomonas vaginalis	AGC family protein kinase	0.0095	0.0074	0.0074
Echinococcus granulosus	nervana 2	0.0858	0.5915	0.8899
Trichomonas vaginalis	AGC family protein kinase	0.0095	0.0074	0.0074
Trypanosoma cruzi	Serine/threonine-protein kinase NEK21, putative	0.0095	0.0074	0.0111
Trichomonas vaginalis	AGC family protein kinase	0.0095	0.0074	0.0074
Trichomonas vaginalis	AGC family protein kinase	0.0095	0.0074	0.0074
Echinococcus granulosus	NDR protein kinase	0.0447	0.2769	0.4166
Trypanosoma cruzi	serine/threonine protein kinase, putative	0.0095	0.0074	0.0111
Trypanosoma cruzi	serine/threonine-protein kinase NRKB, putative	0.0095	0.0074	0.0111
Plasmodium falciparum	calcium-dependent protein kinase 7	0.0095	0.0074	0.0123
Trichomonas vaginalis	AGC family protein kinase	0.1391	1	1
Trypanosoma cruzi	Serine/threonine-protein kinase NEK21, putative	0.0095	0.0074	0.0111
Schistosoma mansoni	serine/threonine protein kinase	0.0447	0.2769	0.4166
Echinococcus granulosus	calcium:calmodulin dependent protein kinase	0.0867	0.5989	0.901
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0095	0.0074	0.0111
Trichomonas vaginalis	AGC family protein kinase	0.0533	0.3427	0.3427
Trichomonas vaginalis	AGC family protein kinase	0.1391	1	1
Trichomonas vaginalis	AGC family protein kinase	0.0095	0.0074	0.0074
Loa Loa (eye worm)	AGC/NDR protein kinase	0.0447	0.2769	0.2769
Giardia lamblia	Kinase, AGC PKA	0.0867	0.5989	0.5
Echinococcus granulosus	serine threonine protein kinase nrc	0.0867	0.5989	0.901
Entamoeba histolytica	hypothetical protein	0.0095	0.0074	0.0074
Schistosoma mansoni	serine/threonine kinase	0.0447	0.2769	0.4166
Trichomonas vaginalis	AGC family protein kinase	0.0095	0.0074	0.0074
Entamoeba histolytica	PH domain containing protein kinase, putative	0.0953	0.6647	0.6647
Onchocerca volvulus	Abnormal cell migration protein 10 homolog	0.0086	0	0.5
Echinococcus multilocularis	sodium:potassium dependent atpase beta subunit	0.0858	0.5915	0.8899
Entamoeba histolytica	protein kinase, putative	0.0095	0.0074	0.0074
Echinococcus granulosus	ribosomal protein S6 kinase alpha 3	0.0447	0.2769	0.4166
Echinococcus granulosus	protein kinase C gamma type	0.0447	0.2769	0.4166
Trichomonas vaginalis	AGC family protein kinase	0.0447	0.2769	0.2769
Trypanosoma brucei	serine/threonine-protein kinase NrkA	0.0095	0.0074	0.0074
Schistosoma mansoni	serine/threonine-protein kinase	0.0953	0.6647	1
Schistosoma mansoni	atypical protein kinase C	0.0447	0.2769	0.4166
Echinococcus multilocularis	serine:threonine protein kinase 38	0.0447	0.2769	0.4166
Loa Loa (eye worm)	AGC/RSK/RSK protein kinase	0.0447	0.2769	0.2769
Onchocerca volvulus		0.0086	0	0.5
Echinococcus multilocularis	ribosomal protein s6 kinase beta 1	0.0447	0.2769	0.4166
Schistosoma mansoni	serine/threonine protein kinase	0.0447	0.2769	0.4166
Trichomonas vaginalis	AGC family protein kinase	0.0095	0.0074	0.0074
Trypanosoma brucei	NEK family Serine/threonine-protein kinase, putative	0.0095	0.0074	0.0074
Onchocerca volvulus		0.0086	0	0.5
Trypanosoma brucei	rac serine-threonine kinase, putative	0.1391	1	1
Echinococcus multilocularis	Glutaredoxin protein 5	0.0858	0.5915	0.8899
Echinococcus multilocularis	nervana 2	0.0858	0.5915	0.8899
Brugia malayi	protein kinase C II.	0.0447	0.2769	0.2769
Entamoeba histolytica	p21-activated kinase	0.0095	0.0074	0.0074
Trypanosoma cruzi	rac serine-threonine kinase, putative	0.0953	0.6647	1
Echinococcus granulosus	nervana 2	0.0858	0.5915	0.8899
Schistosoma mansoni	serine/threonine protein kinase	0.0447	0.2769	0.4166
Entamoeba histolytica	protein kinase, putative	0.1391	1	1
Onchocerca volvulus		0.0086	0	0.5
Onchocerca volvulus		0.0086	0	0.5
Trichomonas vaginalis	AGC family protein kinase	0.1391	1	1
Brugia malayi	Protein kinase domain containing protein	0.0447	0.2769	0.2769
Brugia malayi	Hr1 repeat family protein	0.0447	0.2769	0.2769
Toxoplasma gondii	AGC kinase	0.1305	0.9342	1
Trichomonas vaginalis	AGC family protein kinase	0.0095	0.0074	0.0074
Loa Loa (eye worm)	hypothetical protein	0.0447	0.2769	0.2769
Trichomonas vaginalis	AGC family protein kinase	0.0095	0.0074	0.0074
Onchocerca volvulus	Putative neuronal RhoA GEF protein	0.0086	0	0.5
Trypanosoma brucei	Serine/threonine-protein kinase NEK21, putative	0.0095	0.0074	0.0074
Loa Loa (eye worm)	AGC/RSK/MSK protein kinase	0.0447	0.2769	0.2769
Schistosoma mansoni	serine/threonine protein kinase	0.0447	0.2769	0.4166
Trypanosoma brucei	serine/threonine-protein kinase NRKB, putative	0.0095	0.0074	0.0074
Entamoeba histolytica	protein kinase 2, putative	0.0867	0.5989	0.5989
Trypanosoma cruzi	Serine/threonine-protein kinase NEK17, putative	0.0095	0.0074	0.0111
Schistosoma mansoni	serine/threonine protein kinase	0.0447	0.2769	0.4166
Echinococcus granulosus	Protein kinase C brain isozyme	0.0447	0.2769	0.4166
Onchocerca volvulus	Putative zinc finger protein	0.0086	0	0.5
Entamoeba histolytica	hypothetical protein	0.0095	0.0074	0.0074
Plasmodium falciparum	RAC-beta serine/threonine protein kinase	0.0867	0.5989	1
Leishmania major	protein kinase, putative	0.0095	0.0074	1
Trichomonas vaginalis	AGC family protein kinase	0.0095	0.0074	0.0074
Echinococcus granulosus	ribosomal protein s6 kinase beta 1	0.0447	0.2769	0.4166
Loa Loa (eye worm)	AGC/PKN protein kinase	0.0447	0.2769	0.2769
Echinococcus multilocularis	protein kinase c iota type	0.0447	0.2769	0.4166
Trichomonas vaginalis	AGC family protein kinase	0.0095	0.0074	0.0074

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (functional)	= 2.6 uM	Agonist activity at human recombinant FXR expressed in HEK293 cells coexpressing CMX-GAL4N by luciferase reporter gene assay	ChEMBL.	22583617
Efficacy (functional)	= 41 %	Agonist activity at human recombinant FXR expressed in HEK293 cells coexpressing CMX-GAL4N by luciferase reporter gene assay relative to GW4064	ChEMBL.	22583617

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: CHEMBL2017548

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 1625214