TDR Targets

Basic information

Technical information

TDR Targets ID: 1246193
Name: C728-0204
MW: 518.584 | Formula: C27H26N4O5S
H donors: 1 H acceptors: 4 LogP: 2.56 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccccc1NC(=O)Cn1c(=O)n(Cc2ccccc2)c(=O)c2c1sc1c2CCN(C1)C(=O)C
InChi: 1S/C27H26N4O5S/c1-17(32)29-13-12-19-22(15-29)37-26-24(19)25(34)30(14-18-8-4-3-5-9-18)27(35)31(26)16-23(33)28-20-10-6-7-11-21(20)36-2/h3-11H,12-16H2,1-2H3,(H,28,33)
InChiKey: ADFMROLJPWHSBN-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

NCGC00112416-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	thyroid hormone receptor, beta	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	expressed protein	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus multilocularis	thyroid hormone receptor alpha	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Brugia malayi	photoreceptor-specific nuclear receptor	thyroid hormone receptor, beta	461 aa	414 aa	24.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0132	0.0132
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0486	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0132	0.0191
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0486	0.0486
Loa Loa (eye worm)	RNA binding protein	0.0075	0.3423	0.4963
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0486	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0164	0.8054	0.8054
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0132	0.0132
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0132	0.0132
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0132	0.0132
Toxoplasma gondii	aldehyde dehydrogenase	0.0061	0.2692	1
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.2692	1
Schistosoma mansoni	thyroid hormone receptor	0.0164	0.8054	0.8054
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0132	0.0191
Schistosoma mansoni	ap endonuclease	0.0019	0.0486	0.0486
Schistosoma mansoni	hypothetical protein	0.0202	1	1
Brugia malayi	MH2 domain containing protein	0.0142	0.6896	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.0132	0.5
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.0061	0.2692	1
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0486	0.5
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.0061	0.2692	0.2692
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0132	0.0191
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0132	0.0132
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0132	0.0191
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0132	0.0132
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0132	0.0132
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0132	0.0132
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0132	0.0191
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0132	0.0191
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0152	0.7418	0.7418
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0132	0.0191
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.2692	1
Trichomonas vaginalis	ap endonuclease, putative	0.0019	0.0486	0.5
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.0132	0.5
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0132	0.0191
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0132	0.0191
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0132	0.0132
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0132	0.0191
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.2692	0.2692
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0132	0.0132
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0132	0.0191
Loa Loa (eye worm)	MH2 domain-containing protein	0.0142	0.6896	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0132	0.0191
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0132	0.0191
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.0061	0.2692	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0132	0.0132
Brugia malayi	RNA recognition motif domain containing protein	0.0075	0.3423	0.4963
Brugia malayi	ecdysteroid receptor	0.0012	0.0132	0.0191
Schistosoma mansoni	aldehyde dehydrogenase	0.0061	0.2692	0.2692
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0132	0.0191
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0132	0.0132
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0132	0.0132
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0132	0.0132
Schistosoma mansoni	tar DNA-binding protein	0.0075	0.3423	0.3423
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0132	0.0191
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0132	0.0191
Echinococcus multilocularis	tar DNA binding protein	0.0075	0.3423	0.3423
Echinococcus granulosus	tar DNA binding protein	0.0075	0.3423	0.3423
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.0132	0.5
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0132	0.0191
Schistosoma mansoni	tar DNA-binding protein	0.0075	0.3423	0.3423
Onchocerca volvulus		0.0012	0.0132	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0132	0.0191
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0132	0.0191
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0132	0.0191
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0152	0.7418	0.7418
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0019	0.0486	0.5
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0132	0.0132
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0486	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0132	0.0191
Brugia malayi	TAR-binding protein	0.0075	0.3423	0.4963
Loa Loa (eye worm)	transcription factor SMAD2	0.0142	0.6896	1
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0075	0.3423	0.4963
Schistosoma mansoni	hypothetical protein	0.0202	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0075	0.3423	0.3423
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0132	0.0132
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0132	0.0132
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0132	0.0191
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0486	0.5
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0132	0.0132
Schistosoma mansoni	ap endonuclease	0.0019	0.0486	0.0486
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0132	0.0191
Schistosoma mansoni	hypothetical protein	0.0152	0.7418	0.7418
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0486	0.0704
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0486	0.0704
Schistosoma mansoni	tar DNA-binding protein	0.0075	0.3423	0.3423
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0019	0.0486	0.5
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0132	0.0132
Brugia malayi	nuclear hormone receptor	0.0012	0.0132	0.0191
Mycobacterium ulcerans	aldehyde dehydrogenase	0.0061	0.2692	1
Brugia malayi	RNA binding protein	0.0075	0.3423	0.4963
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0486	0.5
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0132	0.0132
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.0061	0.2692	0.2692
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0486	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0132	0.0191
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0132	0.0132
Schistosoma mansoni	tar DNA-binding protein	0.0075	0.3423	0.3423
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0132	0.0132
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0132	0.0132
Brugia malayi	steroid hormone receptor	0.0012	0.0132	0.0191
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0132	0.0191
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0486	0.0486
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0132	0.0191
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0132	0.0191
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0132	0.0191
Schistosoma mansoni	thyroid hormone receptor	0.0164	0.8054	0.8054
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0132	0.0132
Schistosoma mansoni	coup transcription factor	0.0012	0.0132	0.0132
Echinococcus multilocularis	geminin	0.0202	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0132	0.0132
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0132	0.0191
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0132	0.0132
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0132	0.0191
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0132	0.0191
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0132	0.0191
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0132	0.0132
Loa Loa (eye worm)	TAR-binding protein	0.0075	0.3423	0.4963
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0132	0.0191
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0486	0.5

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 17.7828 um	PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813]	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: CHEMBL1320999

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 1246193