TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 564.631 | Formula: C33H32N4O5
H donors: 3 H acceptors: 3 LogP: 4.05 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc(cc1COc1ccc(cc1)NC(=O)C)C1Nc2ccc(cc2C(=O)N1Cc1ccccc1)NC(=O)C
InChi: 1S/C33H32N4O5/c1-21(38)34-26-10-13-28(14-11-26)42-20-25-17-24(9-16-31(25)41-3)32-36-30-15-12-27(35-22(2)39)18-29(30)33(40)37(32)19-23-7-5-4-6-8-23/h4-18,32,36H,19-20H2,1-3H3,(H,34,38)(H,35,39)
InChiKey: XPSYDTJYBBTERM-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	thyroid stimulating hormone receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Loa Loa (eye worm)	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089
Brugia malayi	follicle stimulating hormone receptor	Get druggable targets OG5_130089	All targets in OG5_130089

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 vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.0028	0.0548	0.1807
Echinococcus granulosus	GPCR family 2	0.0066	0.1941	0.2107
Schistosoma mansoni	tar DNA-binding protein	0.0268	0.9213	1
Brugia malayi	Probable ClpP-like protease	0.008	0.2439	0.2439
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.008	0.2439	0.2647
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0131	0.0142
Brugia malayi	Latrophilin receptor protein 2	0.0066	0.1941	0.1941
Schistosoma mansoni	hypothetical protein	0.0143	0.4712	0.5114
Brugia malayi	RNA binding protein	0.0268	0.9213	0.9213
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.008	0.2439	1
Onchocerca volvulus	Rap guanine nucleotide exchange factor 1 homolog	0.0188	0.631	1
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.008	0.2439	0.5
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0053	0.1445	1
Schistosoma mansoni	hypothetical protein	0.0066	0.1941	0.2107
Loa Loa (eye worm)	hypothetical protein	0.0188	0.631	0.631
Loa Loa (eye worm)	latrophilin receptor protein 2	0.0066	0.1941	0.1941
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0131	0.5
Leishmania major	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0131	0.5
Entamoeba histolytica	hypothetical protein	0.0078	0.2347	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0268	0.9213	1
Loa Loa (eye worm)	hypothetical protein	0.008	0.2439	0.2439
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.008	0.2439	1
Treponema pallidum	ATP-dependent Clp protease proteolytic subunit	0.008	0.2439	1
Loa Loa (eye worm)	hypothetical protein	0.021	0.7099	0.7099
Schistosoma mansoni	peptidase Clp (S14 family)	0.008	0.2439	0.2647
Echinococcus multilocularis	Basic leucine zipper (bZIP) transcription	0.0078	0.2347	0.2548
Loa Loa (eye worm)	TAR-binding protein	0.0268	0.9213	0.9213
Brugia malayi	Calcitonin receptor-like protein seb-1	0.021	0.7099	0.7099
Echinococcus granulosus	cadherin EGF LAG seven pass G type receptor	0.0066	0.1941	0.2107
Echinococcus granulosus	NADP dependent isocitrate dehydrogenase	0.0016	0.0131	0.0142
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.008	0.2439	0.5
Entamoeba histolytica	hypothetical protein	0.0078	0.2347	0.5
Schistosoma mansoni	hypothetical protein	0.0066	0.1941	0.2107
Brugia malayi	N-terminal motif family protein	0.0188	0.631	0.631
Echinococcus multilocularis	tar DNA binding protein	0.0268	0.9213	1
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.029	1	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0268	0.9213	0.9213
Echinococcus multilocularis	diuretic hormone 44 receptor GPRdih2	0.0066	0.1941	0.2107
Loa Loa (eye worm)	hypothetical protein	0.0066	0.1941	0.1941
Echinococcus multilocularis	isocitrate dehydrogenase	0.0016	0.0131	0.0142
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.008	0.2439	1
Echinococcus granulosus	diuretic hormone 44 receptor GPRdih2	0.0066	0.1941	0.2107
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.008	0.2439	0.2647
Brugia malayi	TAR-binding protein	0.0268	0.9213	0.9213
Brugia malayi	RNA recognition motif domain containing protein	0.0268	0.9213	0.9213
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0131	0.0142
Entamoeba histolytica	hypothetical protein	0.0078	0.2347	0.5
Echinococcus granulosus	Basic leucine zipper bZIP transcription	0.0078	0.2347	0.2548
Chlamydia trachomatis	ATP-dependent Clp protease proteolytic subunit	0.008	0.2439	0.5
Trypanosoma cruzi	isocitrate dehydrogenase, putative	0.0016	0.0131	0.5
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP)	0.0053	0.1445	0.4744
Schistosoma mansoni	tar DNA-binding protein	0.0268	0.9213	1
Loa Loa (eye worm)	hypothetical protein	0.0143	0.4712	0.4712
Schistosoma mansoni	NADP-specific isocitrate dehydrogenase	0.0016	0.0131	0.0142
Echinococcus multilocularis	cadherin EGF LAG seven pass G type receptor	0.0066	0.1941	0.2107
Schistosoma mansoni	hypothetical protein	0.0066	0.1941	0.2107
Brugia malayi	hypothetical protein	0.0078	0.2347	0.2347
Brugia malayi	calcium-independent alpha-latrotoxin receptor 2, putative	0.0066	0.1941	0.1941
Toxoplasma gondii	ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein	0.008	0.2439	1
Echinococcus granulosus	tar DNA binding protein	0.0268	0.9213	1
Toxoplasma gondii	hypothetical protein	0.0028	0.0548	0.1807
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.008	0.2439	0.5
Echinococcus multilocularis	GPCR, family 2	0.0066	0.1941	0.2107
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0053	0.1445	1
Echinococcus multilocularis	peptidase Clp (S14 family)	0.0053	0.1445	0.1568
Schistosoma mansoni	hypothetical protein	0.0078	0.2347	0.2548
Schistosoma mansoni	transcription factor LCR-F1	0.0078	0.2347	0.2548
Schistosoma mansoni	tar DNA-binding protein	0.0268	0.9213	1
Entamoeba histolytica	hypothetical protein	0.0078	0.2347	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.021	0.7099	0.7099
Plasmodium falciparum	ATP-dependent Clp protease proteolytic subunit	0.0028	0.0548	0.1807
Echinococcus granulosus	peptidase Clp S14 family	0.0053	0.1445	0.1568
Loa Loa (eye worm)	isocitrate dehydrogenase	0.0016	0.0131	0.0131
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0016	0.0131	0.5
Schistosoma mansoni	hypothetical protein	0.0066	0.1941	0.2107
Trypanosoma cruzi	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0016	0.0131	0.5
Loa Loa (eye worm)	RNA binding protein	0.0268	0.9213	0.9213
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.021	0.7099	0.7099
Schistosoma mansoni	tar DNA-binding protein	0.0268	0.9213	1
Brugia malayi	Isocitrate dehydrogenase	0.0016	0.0131	0.0131
Echinococcus multilocularis	isocitrate dehydrogenase 2 (NADP+)	0.0016	0.0131	0.0142
Plasmodium vivax	ATP-dependent Clp protease proteolytic subunit, putative	0.008	0.2439	1
Brugia malayi	latrophilin 2 splice variant baaae	0.0143	0.4712	0.4712
Echinococcus multilocularis	NADP dependent isocitrate dehydrogenase	0.0016	0.0131	0.0142
Brugia malayi	isocitrate dehydrogenase	0.0016	0.0131	0.0131
Mycobacterium ulcerans	ATP-dependent Clp protease proteolytic subunit	0.008	0.2439	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 15.8489 um	PUBCHEM_BIOASSAY: Secondary Concentration-Response Assay for Agonists of the Thyroid Stimulating Hormone Receptor: HTRF Activity Detection. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	No reference

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: CHEMBL1572240

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 1420257