TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 430.496 | Formula: C21H23FN4O3S
H donors: 1 H acceptors: 5 LogP: 2.87 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Fc1ccc(cc1)S(=O)(=O)N1CCCN(CC1)C(c1nc(O)c2c(n1)cccc2)C
InChi: 1S/C21H23FN4O3S/c1-15(20-23-19-6-3-2-5-18(19)21(27)24-20)25-11-4-12-26(14-13-25)30(28,29)17-9-7-16(22)8-10-17/h2-3,5-10,15H,4,11-14H2,1H3,(H,23,24,27)
InChiKey: ZDOMZTAEDOPKEF-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	glucagon-like peptide 1 receptor	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references
Homo sapiens	euchromatic histone-lysine N-methyltransferase 2	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Trichomonas vaginalis	set domain proteins, putative	Get druggable targets OG5_131470	All targets in OG5_131470
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Onchocerca volvulus		Get druggable targets OG5_131470	All targets in OG5_131470
Brugia malayi	Pre-SET motif family protein	Get druggable targets OG5_131470	All targets in OG5_131470
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	Get druggable targets OG5_131470	All targets in OG5_131470

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Loa Loa (eye worm)	pigment dispersing factor receptor c	glucagon-like peptide 1 receptor	463 aa	388 aa	25.8 %
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0171	0.5032	0.5923
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0171	0.5032	0.5923
Schistosoma mansoni	nuclear receptor	0.0081	0.1109	0.2205
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0171	0.5032	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0171	0.5032	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0171	0.5032	0.5923
Schistosoma mansoni	thyroid hormone receptor	0.0171	0.5032	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1109	0.1306
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.006	0.0215	0.0253
Schistosoma mansoni	nuclear receptor	0.0081	0.1109	0.2205
Schistosoma mansoni	nuclear hormone receptor	0.0081	0.1109	0.2205
Brugia malayi	Pre-SET motif family protein	0.0251	0.8496	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0171	0.5032	0.5923
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0081	0.1109	0.2205
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0081	0.1109	0.2205
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0091	0.1529	0.3039
Brugia malayi	Calcitonin receptor-like protein seb-1	0.006	0.0215	0.0253
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0171	0.5032	1
Brugia malayi	nuclear receptor subfamily 1, group D, member 1, putative	0.0081	0.1109	0.1306
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0081	0.1109	0.2205
Brugia malayi	conserved hypotetical protein	0.0081	0.1109	0.1306
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0251	0.8496	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0171	0.5032	0.5923
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1109	0.1306
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0081	0.1109	0.1306
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0081	0.1109	0.2205
Trichomonas vaginalis	set domain proteins, putative	0.0286	1	0.5
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1109	0.1306
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0171	0.5032	0.5923
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.006	0.0215	0.0253
Brugia malayi	nuclear hormone receptor family member odr-7	0.0081	0.1109	0.1306
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0171	0.5032	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0091	0.1529	0.3039
Echinococcus multilocularis	ecdysone induced protein 78C	0.0171	0.5032	1
Loa Loa (eye worm)	hypothetical protein	0.0171	0.5032	0.5923
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0171	0.5032	1
Echinococcus granulosus	thyroid hormone receptor alpha	0.0081	0.1109	0.2205
Brugia malayi	steroid hormone receptor	0.0171	0.5032	0.5923
Brugia malayi	Nuclear hormone receptor-like 1	0.0091	0.1529	0.18
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0171	0.5032	1
Brugia malayi	hypothetical protein	0.0091	0.1529	0.18
Brugia malayi	Steroid receptor seven-up type 2	0.0171	0.5032	0.5923
Onchocerca volvulus	Bile acid receptor homolog	0.0171	0.5032	0.4412
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1109	0.1306
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1109	0.1306
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0171	0.5032	1
Schistosoma mansoni	hepatocyte nuclear factor 4-alpha (hnf-4-alpha)	0.0081	0.1109	0.2205
Brugia malayi	ecdysone receptor	0.0081	0.1109	0.1306
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0171	0.5032	1
Brugia malayi	nuclear receptor RXR	0.0081	0.1109	0.1306
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0091	0.1529	0.3039
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0171	0.5032	1
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0171	0.5032	0.5923
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0081	0.1109	0.2205
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0091	0.1529	0.18
Brugia malayi	nuclear receptor NHR-67	0.0081	0.1109	0.1306
Brugia malayi	hypothetical protein	0.0091	0.1529	0.18
Echinococcus granulosus	nuclear receptor nhr 48	0.0081	0.1109	0.2205
Brugia malayi	nuclear receptor RXR	0.0091	0.1529	0.18
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0171	0.5032	0.5923
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0171	0.5032	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0171	0.5032	0.5923
Schistosoma mansoni	thyroid hormone receptor	0.0171	0.5032	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0171	0.5032	0.5923
Brugia malayi	tailless protein	0.0081	0.1109	0.1306
Schistosoma mansoni	nuclear hormone receptor	0.0081	0.1109	0.2205
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0171	0.5032	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0171	0.5032	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1109	0.1306
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0171	0.5032	0.5923
Loa Loa (eye worm)	hypothetical protein	0.0171	0.5032	0.5923
Echinococcus multilocularis	FTZ F1 alpha	0.0171	0.5032	1
Loa Loa (eye worm)	hypothetical protein	0.006	0.0215	0.0253
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0171	0.5032	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1109	0.1306
Schistosoma mansoni	retinoic acid receptor RXR	0.0171	0.5032	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0081	0.1109	0.2205
Brugia malayi	nuclear receptor NHR-88	0.0171	0.5032	0.5923
Loa Loa (eye worm)	hypothetical protein	0.0091	0.1529	0.18
Loa Loa (eye worm)	hypothetical protein	0.0091	0.1529	0.18
Loa Loa (eye worm)	nuclear hormone receptor	0.0081	0.1109	0.1306
Loa Loa (eye worm)	hypothetical protein	0.0171	0.5032	0.5923
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0171	0.5032	0.5923
Brugia malayi	Nuclear hormone receptor E75	0.0081	0.1109	0.1306
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0171	0.5032	1
Brugia malayi	nuclear hormone receptor family member nhr-6	0.0081	0.1109	0.1306
Loa Loa (eye worm)	hypothetical protein	0.0171	0.5032	0.5923
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0171	0.5032	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0171	0.5032	0.5923
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0091	0.1529	0.3039
Loa Loa (eye worm)	hypothetical protein	0.0171	0.5032	0.5923
Schistosoma mansoni	RAR-like nuclear receptor	0.0171	0.5032	1
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0081	0.1109	0.2205
Brugia malayi	Nuclear hormone receptor-like 1	0.0091	0.1529	0.18
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0171	0.5032	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1109	0.1306
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0171	0.5032	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1109	0.1306
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0171	0.5032	0.5923
Loa Loa (eye worm)	DR-78	0.0081	0.1109	0.1306
Brugia malayi	nuclear receptor NHR-88	0.0081	0.1109	0.1306
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0171	0.5032	0.5923
Brugia malayi	orphan nuclear receptor NR2E1	0.0081	0.1109	0.1306
Brugia malayi	hypothetical protein	0.0081	0.1109	0.1306
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0081	0.1109	0.2205
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1109	0.1306
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0171	0.5032	1
Schistosoma mansoni	zinc finger protein	0.0081	0.1109	0.2205
Brugia malayi	photoreceptor-specific nuclear receptor	0.0171	0.5032	0.5923
Brugia malayi	nuclear hormone receptor	0.0171	0.5032	0.5923
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1109	0.1306
Brugia malayi	hypothetical protein	0.0081	0.1109	0.1306
Loa Loa (eye worm)	hypothetical protein	0.0091	0.1529	0.18
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0171	0.5032	0.5923
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0081	0.1109	0.1306
Loa Loa (eye worm)	steroid hormone receptor	0.0171	0.5032	0.5923
Brugia malayi	nuclear hormone receptor	0.0081	0.1109	0.1306
Schistosoma mansoni	nuclear receptor nhr-48	0.0081	0.1109	0.2205
Loa Loa (eye worm)	hypothetical protein	0.0171	0.5032	0.5923
Loa Loa (eye worm)	hypothetical protein	0.0091	0.1529	0.18
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0171	0.5032	0.5923
Echinococcus multilocularis	nuclear receptor nhr 48	0.0081	0.1109	0.2205
Echinococcus granulosus	FTZ F1 alpha	0.0171	0.5032	1
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1109	0.1306
Onchocerca volvulus	Protein ultraspiracle homolog	0.0171	0.5032	0.4412
Loa Loa (eye worm)	hypothetical protein	0.0081	0.1109	0.1306
Schistosoma mansoni	nuclear hormone receptor	0.0171	0.5032	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0171	0.5032	0.4412
Schistosoma mansoni	coup transcription factor	0.0171	0.5032	1
Brugia malayi	Nuclear hormone receptor E75	0.0081	0.1109	0.1306
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0171	0.5032	0.5923
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0171	0.5032	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0171	0.5032	0.5923
Loa Loa (eye worm)	hypothetical protein	0.0091	0.1529	0.18
Echinococcus granulosus	ecdysone induced protein 78C	0.0171	0.5032	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0171	0.5032	1
Loa Loa (eye worm)	hypothetical protein	0.0171	0.5032	0.5923
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0171	0.5032	0.5923
Brugia malayi	ecdysteroid receptor	0.0171	0.5032	0.5923
Onchocerca volvulus		0.0171	0.5032	0.4412
Loa Loa (eye worm)	hypothetical protein	0.0171	0.5032	0.5923
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0081	0.1109	0.2205
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0081	0.1109	0.2205
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0171	0.5032	1
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0171	0.5032	0.5923

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	1.7783 uM	PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	3.1623 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 (functional)	7.3753 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)	10.4179 uM	PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850]	ChEMBL.	No reference
Potency (functional)	12.5893 uM	PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125]	ChEMBL.	No reference
Potency (functional)	23.1093 uM	PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648]	ChEMBL.	No reference
Potency (functional)	35.4813 uM	PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	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: CHEMBL1736444

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 1526490