TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 456.445 | Formula: C18H21FN4O7S
H donors: 3 H acceptors: 6 LogP: 0.69 Rotable bonds: 11
Rule of 5 violations (Lipinski): 1
SMILES: CCCn1c(=O)[nH]c(=O)c(c1N)C(=O)COC(=O)CCNS(=O)(=O)c1ccccc1F
InChi: 1S/C18H21FN4O7S/c1-2-9-23-16(20)15(17(26)22-18(23)27)12(24)10-30-14(25)7-8-21-31(28,29)13-6-4-3-5-11(13)19/h3-6,21H,2,7-10,20H2,1H3,(H,22,26,27)
InChiKey: LRWZRJKHKQRXHO-UHFFFAOYSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

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 receptor 2DBD gamma	0.0044	0.4781	0.4781
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0044	0.4781	0.4781
Echinococcus granulosus	thyroid hormone receptor alpha	0.0021	0.096	0.096
Loa Loa (eye worm)	nuclear receptor nhr-7B	0.0021	0.096	0.2008
Brugia malayi	hypothetical protein	0.0023	0.1369	0.1071
Loa Loa (eye worm)	hypothetical protein	0.0021	0.096	0.2008
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0044	0.4781	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.096	0.2008
Schistosoma mansoni	ecdysone-induced protein 78c (dr-78)	0.0023	0.1369	0.1071
Schistosoma mansoni	RAR-like nuclear receptor	0.0044	0.4781	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0023	0.1369	0.1071
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0044	0.4781	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.096	0.2008
Schistosoma mansoni	coup transcription factor	0.0044	0.4781	1
Loa Loa (eye worm)	DR-78	0.0021	0.096	0.2008
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4781	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.096	0.2008
Loa Loa (eye worm)	hypothetical protein	0.0021	0.096	0.2008
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0023	0.1369	0.1071
Echinococcus multilocularis	nuclear factor of activated T cells 5	0.0075	1	1
Echinococcus multilocularis	nuclear receptor nhr 48	0.0021	0.096	0.096
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4781	1
Brugia malayi	nuclear hormone receptor	0.0044	0.4781	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0044	0.4781	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0044	0.4781	0.4781
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0044	0.4781	1
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0044	0.4781	1
Brugia malayi	steroid hormone receptor	0.0044	0.4781	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.096	0.2008
Echinococcus multilocularis	retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha	0.0021	0.096	0.096
Loa Loa (eye worm)	nuclear hormone receptor-like 1	0.0023	0.1369	0.2864
Brugia malayi	hypothetical protein	0.0023	0.1369	0.1071
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0044	0.4781	1
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0044	0.4781	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0044	0.4781	0.4781
Loa Loa (eye worm)	hypothetical protein	0.0021	0.096	0.2008
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0021	0.096	0.096
Echinococcus multilocularis	nuclear receptor subfamily 4 group A	0.0021	0.096	0.096
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4781	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.096	0.2008
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4781	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4781	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0044	0.4781	1
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0044	0.4781	0.4781
Loa Loa (eye worm)	hypothetical protein	0.0021	0.096	0.2008
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0044	0.4781	1
Loa Loa (eye worm)	nuclear hormone receptor	0.0021	0.096	0.2008
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0021	0.096	0.096
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0044	0.4781	1
Schistosoma mansoni	nuclear hormone receptor	0.0044	0.4781	1
Schistosoma mansoni	thyroid hormone receptor	0.0044	0.4781	1
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0044	0.4781	1
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0021	0.096	0.096
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0044	0.4781	1
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0044	0.4781	0.4781
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4781	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0044	0.4781	0.4781
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0044	0.4781	0.4781
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0044	0.4781	1
Onchocerca volvulus		0.0044	0.4781	1
Echinococcus multilocularis	FTZ F1 alpha	0.0044	0.4781	0.4781
Echinococcus granulosus	nuclear receptor subfamily 1 group D	0.0023	0.1369	0.1369
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0044	0.4781	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1369	0.2864
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1369	0.2864
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0044	0.4781	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0044	0.4781	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0044	0.4781	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0044	0.4781	0.4781
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0044	0.4781	1
Echinococcus granulosus	nuclear receptor subfamily 4 group A	0.0021	0.096	0.096
Onchocerca volvulus	Protein ultraspiracle homolog	0.0044	0.4781	1
Brugia malayi	Nuclear hormone receptor-like 1	0.0023	0.1369	0.1071
Echinococcus granulosus	ecdysone induced protein 78C	0.0044	0.4781	0.4781
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0044	0.4781	0.4781
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0044	0.4781	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.096	0.2008
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0021	0.096	0.096
Brugia malayi	photoreceptor-specific nuclear receptor	0.0044	0.4781	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4781	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0044	0.4781	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1369	0.2864
Schistosoma mansoni	retinoic acid receptor RXR	0.0044	0.4781	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0044	0.4781	1
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0044	0.4781	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0044	0.4781	1
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0044	0.4781	0.4781
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0044	0.4781	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0044	0.4781	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0044	0.4781	0.4781
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0044	0.4781	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.096	0.2008
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0044	0.4781	1
Brugia malayi	nuclear receptor RXR	0.0023	0.1369	0.1071
Loa Loa (eye worm)	steroid hormone receptor	0.0044	0.4781	1
Echinococcus granulosus	FTZ F1 alpha	0.0044	0.4781	0.4781
Brugia malayi	nuclear receptor NHR-88	0.0044	0.4781	1
Onchocerca volvulus	Bile acid receptor homolog	0.0044	0.4781	1
Brugia malayi	ecdysteroid receptor	0.0044	0.4781	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0044	0.4781	1
Echinococcus multilocularis	Nuclear hormone receptor HR96	0.0021	0.096	0.096
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1369	0.2864
Loa Loa (eye worm)	hypothetical protein	0.0044	0.4781	1
Loa Loa (eye worm)	hypothetical protein	0.0023	0.1369	0.2864
Brugia malayi	Steroid receptor seven-up type 2	0.0044	0.4781	1
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0044	0.4781	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.096	0.2008
Echinococcus granulosus	nuclear receptor nhr 48	0.0021	0.096	0.096
Schistosoma mansoni	thyroid hormone receptor	0.0044	0.4781	1
Loa Loa (eye worm)	hypothetical protein	0.0021	0.096	0.2008
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0044	0.4781	0.4781
Loa Loa (eye worm)	nuclear receptor NHR-67	0.0021	0.096	0.2008
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0044	0.4781	0.4781
Echinococcus multilocularis	nuclear receptor subfamily 1 group D	0.0023	0.1369	0.1369
Echinococcus multilocularis	ecdysone induced protein 78C	0.0044	0.4781	0.4781
Echinococcus granulosus	Nuclear hormone receptor HR96	0.0021	0.096	0.096

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	3.6964 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)	25.1189 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)	79.4328 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638]	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: CHEMBL1886413

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 1540557