TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 450.513 | Formula: C22H22N6O3S
H donors: 1 H acceptors: 2 LogP: 2.4 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Cc1ccc2c(c1)c(/C=C/1\C(=O)N=c3n(C1=N)nc(s3)CC(=O)N1CCOCC1)c([nH]2)C
InChi: 1S/C22H22N6O3S/c1-12-3-4-17-15(9-12)14(13(2)24-17)10-16-20(23)28-22(25-21(16)30)32-18(26-28)11-19(29)27-5-7-31-8-6-27/h3-4,9-10,23-24H,5-8,11H2,1-2H3/b16-10-,23-20?
InChiKey: ZGFQDRYLAABYHQ-BHBBQXGTSA-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	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references
Homo sapiens	muscleblind-like splicing regulator 1	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Muscleblind-like protein	Get druggable targets OG5_132352	All targets in OG5_132352
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Echinococcus granulosus	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus multilocularis	muscleblind protein	Get druggable targets OG5_132352	All targets in OG5_132352
Echinococcus multilocularis	muscleblind protein 1	Get druggable targets OG5_132352	All targets in OG5_132352
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	hypothetical protein	Get druggable targets OG5_132352	All targets in OG5_132352

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
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0051	0.0635	0.1013
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0107	0.2892	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0057	0.0876	0.29
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0107	0.2892	0.4944
Loa Loa (eye worm)	steroid hormone receptor	0.0107	0.2892	0.3315
Brugia malayi	orphan nuclear receptor NR2E1	0.0051	0.0635	0.0679
Schistosoma mansoni	nuclear hormone receptor	0.0051	0.0635	0.2049
Brugia malayi	hypothetical protein	0.0051	0.0635	0.0679
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0635	0.0679
Onchocerca volvulus	Protein ultraspiracle homolog	0.0107	0.2892	0.2855
Brugia malayi	Steroid receptor seven-up type 2	0.0107	0.2892	0.3315
Brugia malayi	nuclear receptor NHR-88	0.0107	0.2892	0.3315
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0051	0.0635	0.2049
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0051	0.0635	0.0679
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0635	0.0679
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0107	0.2892	1
Loa Loa (eye worm)	DR-78	0.0051	0.0635	0.0679
Schistosoma mansoni	nuclear receptor nhr-48	0.0051	0.0635	0.2049
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0107	0.2892	0.3315
Loa Loa (eye worm)	hypothetical protein	0.0107	0.2892	0.3315
Brugia malayi	nuclear hormone receptor	0.0051	0.0635	0.0679
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0635	0.0679
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0051	0.0635	0.0679
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0107	0.2892	0.3315
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0051	0.0635	0.0585
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0051	0.0635	0.2049
Schistosoma mansoni	nuclear hormone receptor	0.0051	0.0635	0.2049
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0107	0.2892	1
Loa Loa (eye worm)	hypothetical protein	0.0107	0.2892	0.3315
Brugia malayi	Nuclear hormone receptor E75	0.0051	0.0635	0.0679
Brugia malayi	tailless protein	0.0051	0.0635	0.0679
Trichomonas vaginalis	set domain proteins, putative	0.0286	1	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0107	0.2892	0.3315
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0635	0.0679
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0107	0.2892	0.499
Echinococcus granulosus	FTZ F1 alpha	0.0107	0.2892	0.499
Schistosoma mansoni	thyroid hormone receptor	0.0107	0.2892	1
Echinococcus multilocularis	ecdysone induced protein 78C	0.0107	0.2892	0.4944
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0635	0.0679
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0107	0.2892	0.4944
Echinococcus granulosus	muscleblind protein	0.018	0.5796	1
Brugia malayi	hypothetical protein	0.0057	0.0876	0.0961
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0107	0.2892	0.3315
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0107	0.2892	0.3315
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0107	0.2892	0.499
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0051	0.0635	0.1095
Brugia malayi	nuclear receptor RXR	0.0057	0.0876	0.0961
Onchocerca volvulus		0.0051	0.0635	0.0585
Onchocerca volvulus		0.0051	0.0635	0.0585
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0107	0.2892	0.3315
Echinococcus granulosus	nuclear receptor nhr 48	0.0051	0.0635	0.1095
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0107	0.2892	0.3315
Brugia malayi	nuclear receptor NHR-88	0.0051	0.0635	0.0679
Loa Loa (eye worm)	hypothetical protein	0.0107	0.2892	0.3315
Loa Loa (eye worm)	hypothetical protein	0.0107	0.2892	0.3315
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0107	0.2892	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0107	0.2892	0.3315
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0107	0.2892	0.4944
Loa Loa (eye worm)	hypothetical protein	0.018	0.5796	0.6705
Onchocerca volvulus	Nuclear receptor subfamily 6 group A member 1 homolog	0.0051	0.0635	0.0585
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0107	0.2892	0.499
Schistosoma mansoni	nuclear receptor	0.0051	0.0635	0.2049
Brugia malayi	conserved hypotetical protein	0.0051	0.0635	0.0679
Schistosoma mansoni	zinc finger protein	0.0051	0.0635	0.2049
Brugia malayi	nuclear receptor RXR	0.0051	0.0635	0.0679
Brugia malayi	photoreceptor-specific nuclear receptor	0.0107	0.2892	0.3315
Brugia malayi	ecdysone receptor	0.0051	0.0635	0.0679
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0876	0.0961
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0876	0.0961
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0107	0.2892	0.3315
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0107	0.2892	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0107	0.2892	0.3315
Schistosoma mansoni	nuclear hormone receptor	0.0107	0.2892	1
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.8618	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0051	0.0635	0.0679
Brugia malayi	ecdysteroid receptor	0.0107	0.2892	0.3315
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0107	0.2892	0.3315
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0876	0.0961
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0051	0.0635	0.1013
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0635	0.0679
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0107	0.2892	0.3315
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0107	0.2892	0.499
Brugia malayi	Nuclear hormone receptor-like 1	0.0057	0.0876	0.0961
Brugia malayi	Nuclear hormone receptor-like 1	0.0107	0.2892	0.3315
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0051	0.0635	0.1013
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0107	0.2892	0.2855
Loa Loa (eye worm)	hypothetical protein	0.0107	0.2892	0.3315
Brugia malayi	Muscleblind-like protein	0.018	0.5796	0.6705
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0107	0.2892	0.499
Schistosoma mansoni	coup transcription factor	0.0107	0.2892	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0057	0.0876	0.0961
Brugia malayi	steroid hormone receptor	0.0107	0.2892	0.3315
Echinococcus multilocularis	muscleblind protein	0.018	0.5796	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0876	0.0961
Loa Loa (eye worm)	hypothetical protein	0.0107	0.2892	0.3315
Toxoplasma gondii	histone lysine methyltransferase SET/SUV39	0.0036	0.0053	0.5
Brugia malayi	nuclear hormone receptor family member odr-7	0.0051	0.0635	0.0679
Plasmodium vivax	SET domain protein, putative	0.0036	0.0053	0.5
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0051	0.0635	0.1095
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0635	0.0679
Echinococcus granulosus	thyroid hormone receptor alpha	0.0051	0.0635	0.1095
Echinococcus multilocularis	nuclear receptor nhr 48	0.0051	0.0635	0.1013
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0107	0.2892	0.3315
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0051	0.0635	0.0679
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0051	0.0635	0.1013
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0107	0.2892	0.3315
Brugia malayi	hypothetical protein	0.0057	0.0876	0.0961
Brugia malayi	Nuclear hormone receptor E75	0.0051	0.0635	0.0679
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0057	0.0876	0.1512
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0107	0.2892	0.3315
Loa Loa (eye worm)	nuclear hormone receptor	0.0051	0.0635	0.0679
Brugia malayi	nuclear receptor NHR-67	0.0051	0.0635	0.0679
Echinococcus granulosus	ecdysone induced protein 78C	0.0107	0.2892	0.499
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0107	0.2892	0.3315
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0107	0.2892	0.4944
Onchocerca volvulus		0.0107	0.2892	0.2855
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0051	0.0635	0.1095
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0051	0.0635	0.1013
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0057	0.0876	0.0961
Echinococcus multilocularis	muscleblind protein 1	0.018	0.5796	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0107	0.2892	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0107	0.2892	0.3315
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0635	0.0679
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0057	0.0876	0.1434
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0107	0.2892	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0107	0.2892	0.3315
Brugia malayi	Pre-SET motif family protein	0.0251	0.8618	1
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0107	0.2892	0.499
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0635	0.0679
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0635	0.0679
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0107	0.2892	0.4944
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0051	0.0635	0.1095
Loa Loa (eye worm)	hypothetical protein	0.0107	0.2892	0.3315
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0635	0.0679
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0057	0.0876	0.29
Onchocerca volvulus	Bile acid receptor homolog	0.0107	0.2892	0.2855
Schistosoma mansoni	retinoic acid receptor RXR	0.0107	0.2892	1
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0107	0.2892	0.499
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0107	0.2892	0.4944
Brugia malayi	hypothetical protein	0.0051	0.0635	0.0679
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0107	0.2892	0.3315
Echinococcus multilocularis	FTZ F1 alpha	0.0107	0.2892	0.4944
Echinococcus granulosus	histone lysine methyltransferase setb	0.0036	0.0053	0.0091
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0635	0.0679
Schistosoma mansoni	thyroid hormone receptor	0.0107	0.2892	1
Schistosoma mansoni	nuclear receptor	0.0051	0.0635	0.2049
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0876	0.0961
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0107	0.2892	1
Loa Loa (eye worm)	hypothetical protein	0.0051	0.0635	0.0679
Loa Loa (eye worm)	hypothetical protein	0.018	0.5796	0.6705
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0107	0.2892	0.4944
Brugia malayi	nuclear hormone receptor	0.0107	0.2892	0.3315
Loa Loa (eye worm)	hypothetical protein	0.0107	0.2892	0.3315
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0107	0.2892	0.3315

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	= 38.338 um	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of POS-1 Binding to mex-3-RNA. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]	ChEMBL.	No reference
EC50 (binding)	> 300 um	PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]	ChEMBL.	No reference
IC50 (functional)	> 100 uM	PubChem BioAssay. Dose Response Confirmation of SKN-1 Inhibitor hits in a fluorescence ratio assay. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	0.8913 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404]	ChEMBL.	No reference
Potency (binding)	3.9811 uM	PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	16.5113 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	28.1838 uM	PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	= 35.4813 um	PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]	ChEMBL.	No reference
Potency (functional)	39.8107 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name	Source	Reference	Is orphan
Plasmodium falciparum	ChEMBL23

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: CHEMBL1457752

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 1311828