TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 605.508 | Formula: C33H30Cl2N2O5
H donors: 1 H acceptors: 4 LogP: 8.97 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: CC(COc1cc(nc2c1cc(cc2)c1ccc(cc1)OCc1c(onc1c1c(Cl)cccc1Cl)C(C)C)C(=O)O)C
InChi: 1S/C33H30Cl2N2O5/c1-18(2)16-41-29-15-28(33(38)39)36-27-13-10-21(14-23(27)29)20-8-11-22(12-9-20)40-17-24-31(37-42-32(24)19(3)4)30-25(34)6-5-7-26(30)35/h5-15,18-19H,16-17H2,1-4H3,(H,38,39)
InChiKey: KVBBTGDLNQNUKB-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	roundabout 2	0.0331	0.4311	0.4074
Schistosoma mansoni	hypothetical protein	0.0267	0.2456	0.2938
Echinococcus granulosus	anosmin 1	0.021	0.0816	0.0434
Echinococcus multilocularis	Receptor type tyrosine protein phosphatase O	0.021	0.0816	0.0434
Echinococcus multilocularis	fibronectin type III domain-containing protein	0.021	0.0816	0.0434
Echinococcus multilocularis	usherin	0.021	0.0816	0.0434
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0267	0.2456	0.2883
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0267	0.2456	0.2883
Onchocerca volvulus		0.0267	0.2456	1
Loa Loa (eye worm)	hypothetical protein	0.021	0.0816	0.0682
Echinococcus multilocularis	transfer RNA-Phe	0.0267	0.2456	0.2143
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0331	0.4311	0.4074
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0322	0.4049	0.5978
Echinococcus granulosus	Phosphotidylinositol phosphatase PTPRQ	0.021	0.0816	0.0434
Loa Loa (eye worm)	hypothetical protein	0.021	0.0816	0.0682
Echinococcus granulosus	usherin	0.021	0.0816	0.0434
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.021	0.0816	0.0976
Echinococcus granulosus	Fibronectin type III domain containing protein	0.021	0.0816	0.0434
Brugia malayi	Fibronectin type III domain containing protein	0.0406	0.6505	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0322	0.4049	0.5683
Schistosoma mansoni	cell adhesion molecule	0.0331	0.4311	0.5157
Schistosoma mansoni	myosin-binding protein-related	0.0267	0.2456	0.2938
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.021	0.0816	0.0976
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0274	0.267	0.326
Echinococcus granulosus	nephrin	0.0267	0.2456	0.2143
Loa Loa (eye worm)	hypothetical protein	0.021	0.0816	0.0682
Loa Loa (eye worm)	hypothetical protein	0.0406	0.6505	1
Echinococcus granulosus	twitchin	0.0253	0.2039	0.1709
Loa Loa (eye worm)	hypothetical protein	0.021	0.0816	0.0682
Echinococcus multilocularis	Phosphotidylinositol phosphatase PTPRQ	0.021	0.0816	0.0434
Echinococcus multilocularis	neuroglian	0.0331	0.4311	0.4074
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0267	0.2456	0.2883
Trypanosoma cruzi	Fibronectin type III domain containing protein, putative	0.021	0.0816	0.5
Echinococcus multilocularis	receptor type tyrosine protein phosphatase zeta	0.021	0.0816	0.0434
Echinococcus granulosus	anosmin 1	0.021	0.0816	0.0434
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.021	0.0816	0.0682
Echinococcus multilocularis	Netrin receptor DCC	0.021	0.0816	0.0434
Echinococcus granulosus	Fibronectin type III	0.021	0.0816	0.0434
Schistosoma mansoni	receptor protein tyrosine phosphatase	0.021	0.0816	0.0976
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.021	0.0816	0.0976
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0331	0.4311	0.4074
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0267	0.2456	0.3369
Echinococcus granulosus	G1Y162 protein	0.021	0.0816	0.0434
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0331	0.4311	0.5157
Echinococcus multilocularis	receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type	0.021	0.0816	0.0434
Schistosoma mansoni	titin	0.021	0.0816	0.0976
Loa Loa (eye worm)	hypothetical protein	0.0267	0.2456	0.3369
Echinococcus granulosus	titin	0.0267	0.2456	0.2143
Loa Loa (eye worm)	projectin	0.0267	0.2456	0.3369
Trypanosoma brucei	Fibronectin type III domain containing protein, putative	0.021	0.0816	0.5
Echinococcus granulosus	contactin	0.0331	0.4311	0.4074
Loa Loa (eye worm)	hypothetical protein	0.021	0.0816	0.0682
Loa Loa (eye worm)	hypothetical protein	0.021	0.0816	0.0682
Loa Loa (eye worm)	hypothetical protein	0.021	0.0816	0.0682
Echinococcus multilocularis	titin	0.0267	0.2456	0.2143
Schistosoma mansoni	protein tyrosine phosphatase	0.021	0.0816	0.0976
Brugia malayi	hypothetical protein	0.0406	0.6505	1
Echinococcus granulosus	Netrin receptor DCC	0.021	0.0816	0.0434
Loa Loa (eye worm)	lethal protein 805	0.021	0.0816	0.0682
Schistosoma mansoni	hypothetical protein	0.021	0.0816	0.0976
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0267	0.2456	0.2143
Echinococcus multilocularis	anosmin 1	0.021	0.0816	0.0434
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0267	0.2456	0.2883
Echinococcus multilocularis	Down syndrome cell adhesion molecule	0.0274	0.267	0.2366
Echinococcus granulosus	roundabout 2	0.0331	0.4311	0.4074
Echinococcus granulosus	Phosphotidylinositol phosphatase PTPRQ	0.021	0.0816	0.0434
Schistosoma mansoni	nephrin	0.0463	0.8145	0.9744
Echinococcus multilocularis	Netrin receptor DCC	0.021	0.0816	0.0434
Loa Loa (eye worm)	CAMK protein kinase	0.0267	0.2456	0.3369
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.021	0.0816	0.0434
Loa Loa (eye worm)	hypothetical protein	0.0316	0.3894	0.5724
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0267	0.2456	0.3369
Loa Loa (eye worm)	hypothetical protein	0.0331	0.4311	0.6407
Brugia malayi	protein unc-22	0.0267	0.2456	0.2883
Loa Loa (eye worm)	hypothetical protein	0.026	0.2254	0.3038
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0267	0.2456	0.2883
Loa Loa (eye worm)	hypothetical protein	0.021	0.0816	0.0682
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.021	0.0816	0.0682
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0274	0.267	0.372
Trypanosoma cruzi	hypothetical protein, conserved	0.021	0.0816	0.5
Echinococcus multilocularis	roundabout 2	0.0331	0.4311	0.4074
Schistosoma mansoni	tripartite motif protein trim9	0.021	0.0816	0.0976
Loa Loa (eye worm)	UNCoordinated family member	0.021	0.0816	0.0682
Schistosoma mansoni	ephrin receptor	0.0272	0.2611	0.3123
Schistosoma mansoni	serine/threonine protein kinase	0.0267	0.2456	0.2938
Echinococcus granulosus	anosmin 1	0.021	0.0816	0.0434
Echinococcus multilocularis	neuroglian	0.0253	0.2039	0.1709
Leishmania major	hypothetical protein, conserved	0.021	0.0816	0.5
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0267	0.2456	0.3369
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0331	0.4311	0.6407
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0331	0.4311	0.4074
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0267	0.2456	0.3369
Echinococcus multilocularis	anosmin 1	0.021	0.0816	0.0434
Schistosoma mansoni	defective proboscis extension response (dpr)-related	0.0196	0.0399	0.0477
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0331	0.4311	0.6143
Loa Loa (eye worm)	hypothetical protein	0.021	0.0816	0.0682
Echinococcus multilocularis	Fibronectin type III domain containing protein	0.021	0.0816	0.0434
Echinococcus granulosus	titin	0.0267	0.2456	0.2143
Loa Loa (eye worm)	myotactin form A	0.021	0.0816	0.0682
Schistosoma mansoni	cell adhesion molecule	0.0267	0.2456	0.2938
Echinococcus granulosus	neuroglian	0.0331	0.4311	0.4074
Schistosoma mansoni	factor for adipocyte differentiation	0.021	0.0816	0.0976
Schistosoma mansoni	vesicular amine transporter	0.0196	0.0399	0.0477
Echinococcus multilocularis	titin	0.021	0.0816	0.0434
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0267	0.2456	0.2883
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0267	0.2456	0.2883
Schistosoma mansoni	neuroglian	0.0331	0.4311	0.5157
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0272	0.2611	0.2304
Loa Loa (eye worm)	hypothetical protein	0.021	0.0816	0.0682
Schistosoma mansoni	titin	0.0267	0.2456	0.2938
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0331	0.4311	0.6143
Schistosoma mansoni	hemicentin	0.0267	0.2456	0.2938
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0331	0.4311	0.6407
Echinococcus granulosus	EG95	0.021	0.0816	0.0434
Echinococcus granulosus	neuroglian	0.0253	0.2039	0.1709
Schistosoma mansoni	nephrin	0.0331	0.4311	0.5157
Loa Loa (eye worm)	hypothetical protein	0.021	0.0816	0.0682
Echinococcus granulosus	Down syndrome cell adhesion molecule	0.0274	0.267	0.2366
Loa Loa (eye worm)	hypothetical protein	0.021	0.0816	0.0682
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0406	0.6505	1
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0272	0.2611	0.2304
Echinococcus multilocularis	Fibronectin, type III	0.021	0.0816	0.0434
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0331	0.4311	0.4074
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.021	0.0816	0.0682
Schistosoma mansoni	factor for adipocyte differentiation	0.021	0.0816	0.0976
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0331	0.4311	0.6143
Echinococcus multilocularis	anosmin 1	0.021	0.0816	0.0434
Schistosoma mansoni	titin	0.0267	0.2456	0.2938
Echinococcus multilocularis	cell adhesion molecule	0.021	0.0816	0.0434
Echinococcus multilocularis	roundabout 2	0.0331	0.4311	0.4074
Schistosoma mansoni	cell adhesion molecule	0.0267	0.2456	0.2938
Echinococcus granulosus	cell adhesion molecule	0.021	0.0816	0.0434
Schistosoma mansoni	Neurotrimin precursor (hNT)	0.0196	0.0399	0.0477
Schistosoma mansoni	hypothetical protein	0.021	0.0816	0.0976
Loa Loa (eye worm)	hypothetical protein	0.021	0.0816	0.0682
Loa Loa (eye worm)	hypothetical protein	0.0267	0.2456	0.3369
Schistosoma mansoni	factor for adipocyte differentiation	0.021	0.0816	0.0976
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0331	0.4311	0.4074
Loa Loa (eye worm)	hypothetical protein	0.021	0.0816	0.0682
Trypanosoma cruzi	Fibronectin type III domain containing protein, putative	0.021	0.0816	0.5
Echinococcus granulosus	Netrin receptor DCC	0.021	0.0816	0.0434
Loa Loa (eye worm)	hypothetical protein	0.0316	0.3894	0.5724
Loa Loa (eye worm)	hypothetical protein	0.0406	0.6505	1
Loa Loa (eye worm)	hypothetical protein	0.0406	0.6505	1
Onchocerca volvulus		0.0267	0.2456	1
Loa Loa (eye worm)	fibronectin type III domain-containing protein	0.021	0.0816	0.0682
Loa Loa (eye worm)	hypothetical protein	0.021	0.0816	0.0682
Echinococcus granulosus	fibronectin type III domain-containing protein	0.021	0.0816	0.0434
Schistosoma mansoni	cell adhesion molecule	0.0331	0.4311	0.5157
Echinococcus granulosus	receptor type tyrosine protein phosphatase zeta	0.021	0.0816	0.0434
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.026	0.2254	0.1932
Schistosoma mansoni	cell adhesion molecule	0.047	0.836	1
Onchocerca volvulus		0.0267	0.2456	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (functional)	= 93 %	Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression relative to GW 4064	ChEMBL.	21256005
Activity (functional)	= 105 %	Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay relative to GW 4064	ChEMBL.	21256005
EC50 (functional)	= 78 nM	Agonist activity at human FXR LBD assessed as SRC1 peptide recruitment by FRET assay	ChEMBL.	21256005
EC50 (functional)	= 81 nM	Agonist activity at human FXR LBD iexpressed in monkey CV-1 cells assessed as transactivation of luciferase reporter gene expression	ChEMBL.	21256005

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: CHEMBL1672467

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 1507641