TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 470.56 | Formula: C24H27FN4O3S
H donors: 0 H acceptors: 4 LogP: 2.69 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cccc(c1)S(=O)(=O)N(C1CCC1)Cc1ccc(cc1F)N1CCN(CC1)C(=O)C
InChi: 1S/C24H27FN4O3S/c1-18(30)27-10-12-28(13-11-27)22-9-8-20(24(25)15-22)17-29(21-5-3-6-21)33(31,32)23-7-2-4-19(14-23)16-26/h2,4,7-9,14-15,21H,3,5-6,10-13,17H2,1H3
InChiKey: ADVJUOOZFDOWCR-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	RAR-related orphan receptor C	Starlite/ChEMBL	References

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
Loa Loa (eye worm)	hypothetical protein	0.0025	0.005	0.0152
Schistosoma mansoni	septate junction protein	0.0025	0.005	0.0152
Echinococcus multilocularis	protein jagged 1	0.0025	0.005	0.005
Loa Loa (eye worm)	proteasome subunit beta type 2	0.0058	0.1169	0.3546
Echinococcus multilocularis	neurogenic locus notch protein	0.0025	0.005	0.005
Brugia malayi	EGF-like domain containing protein	0.0025	0.005	0.0152
Echinococcus multilocularis	tm gpcr rhodopsin gpcr rhodopsin superfamily	0.0317	1	1
Echinococcus multilocularis	neurogenic locus notch protein	0.0025	0.005	0.005
Echinococcus multilocularis	neurogenic locus protein delta	0.0025	0.005	0.005
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0058	0.1169	0.3546
Leishmania major	proteasome beta 5 subunit, putative	0.012	0.3298	1
Echinococcus granulosus	notch	0.0025	0.005	0.005
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0058	0.1169	0.3546
Loa Loa (eye worm)	proteasome subunit beta type 1	0.0094	0.2382	0.7224
Schistosoma mansoni	notch	0.0025	0.005	0.0152
Echinococcus granulosus	protein jagged 2	0.0025	0.005	0.005
Echinococcus multilocularis	neural cadherin	0.0025	0.005	0.005
Loa Loa (eye worm)	hypothetical protein	0.0025	0.005	0.0152
Giardia lamblia	Proteasome subunit beta type 1	0.0094	0.2382	0.7224
Echinococcus multilocularis	neurogenic locus protein delta	0.0025	0.005	0.005
Brugia malayi	EGF-like domain containing protein	0.0025	0.005	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0025	0.005	0.0152
Schistosoma mansoni	hypothetical protein	0.0025	0.005	0.0152
Schistosoma mansoni	notch	0.0025	0.005	0.0152
Schistosoma mansoni	Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)]	0.0025	0.005	0.0152
Schistosoma mansoni	hypothetical protein	0.0025	0.005	0.0152
Plasmodium vivax	cysteine repeat modular protein 1, putative	0.0029	0.0189	0.0572
Echinococcus granulosus	tissue type plasminogen activator	0.0029	0.0189	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0189	0.0572
Onchocerca volvulus	Neurogenic locus notch homolog	0.0025	0.005	0.2615
Onchocerca volvulus		0.0029	0.0189	0.9866
Entamoeba histolytica	proteasome subunit beta type 1, putative	0.0094	0.2382	0.7224
Echinococcus granulosus	neurogenic locus notch protein	0.0025	0.005	0.005
Loa Loa (eye worm)	hypothetical protein	0.0025	0.005	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0025	0.005	0.0152
Schistosoma mansoni	hypothetical protein	0.0025	0.005	0.0152
Plasmodium falciparum	proteasome subunit beta type-1, putative	0.0094	0.2382	0.7224
Plasmodium falciparum	proteasome subunit beta type-2, putative	0.0058	0.1169	0.3546
Echinococcus granulosus	neurogenic locus protein delta	0.0025	0.005	0.005
Echinococcus granulosus	slit 2 protein	0.0025	0.005	0.005
Schistosoma mansoni	proteasome catalytic subunit 3 (T01 family)	0.012	0.3298	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.005	0.0152
Echinococcus granulosus	protein jagged 1	0.0025	0.005	0.005
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0191	0.058
Onchocerca volvulus	Putative cubilin	0.0025	0.005	0.2615
Echinococcus multilocularis	fat cadherin tumor suppressor	0.0025	0.005	0.005
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.012	0.3298	1
Schistosoma mansoni	hypothetical protein	0.0025	0.005	0.0152
Schistosoma mansoni	notch	0.0025	0.005	0.0152
Brugia malayi	Low-density lipoprotein receptor repeat class B containing protein	0.0029	0.0191	0.058
Echinococcus granulosus	delta-like protein 1	0.0025	0.005	0.005
Brugia malayi	Calcium binding EGF domain containing protein	0.0029	0.0191	0.058
Echinococcus granulosus	fibropellin Ia	0.0025	0.005	0.005
Echinococcus granulosus	protein jagged 2	0.0025	0.005	0.005
Echinococcus multilocularis	protein jagged 2	0.0025	0.005	0.005
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.012	0.3298	1
Trypanosoma brucei	proteasome beta 6 subunit	0.0094	0.2382	0.7224
Echinococcus multilocularis	proteasome (prosome, macropain) subunit, beta	0.0058	0.1169	0.1169
Giardia lamblia	High cysteine protein	0.0025	0.005	0.0152
Brugia malayi	Muscle positioning protein 4	0.0025	0.005	0.0152
Echinococcus granulosus	proteasome prosome macropain subunit beta	0.0058	0.1169	0.1169
Trypanosoma brucei	proteasome subunit beta type-5, putative	0.012	0.3298	1
Echinococcus multilocularis	proteasome (prosome, macropain)	0.012	0.3298	0.3298
Leishmania major	hypothetical protein, conserved	0.0029	0.0189	0.0572
Schistosoma mansoni	subfamily M12A unassigned peptidase (M12 family)	0.0029	0.0191	0.058
Onchocerca volvulus	Arrow homolog	0.0029	0.0191	1
Loa Loa (eye worm)	multiple epidermal growth factor-like domains 6	0.0029	0.0191	0.058
Brugia malayi	Transmembrane cell adhesion receptor mua-3 precursor, putative	0.0025	0.005	0.0152
Loa Loa (eye worm)	low-density lipoprotein receptor repeat class B containing protein	0.0029	0.0191	0.058
Loa Loa (eye worm)	hypothetical protein	0.0025	0.005	0.0152
Toxoplasma gondii	EGF family domain-containing protein	0.0025	0.005	0.0152
Brugia malayi	notch-like transmembrane receptor	0.0025	0.005	0.0152
Schistosoma mansoni	hypothetical protein	0.0025	0.005	0.0152
Trypanosoma cruzi	proteasome beta 6 subunit, putative	0.0094	0.2382	0.7224
Loa Loa (eye worm)	hypothetical protein	0.0025	0.005	0.0152
Echinococcus multilocularis	protein jagged 1	0.0025	0.005	0.005
Loa Loa (eye worm)	Notch2	0.0025	0.005	0.0152
Echinococcus granulosus	protein jagged 1	0.0025	0.005	0.005
Loa Loa (eye worm)	hypothetical protein	0.0025	0.005	0.0152
Brugia malayi	EGF-like domain containing protein	0.0025	0.005	0.0152
Leishmania major	proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative	0.0094	0.2382	0.7224
Plasmodium vivax	proteasome subunit beta type-1, putative	0.0094	0.2382	0.7224
Brugia malayi	proteasome subunit beta type 1	0.0094	0.2382	0.7224
Echinococcus granulosus	neural cadherin	0.0025	0.005	0.005
Giardia lamblia	Proteasome subunit beta type 5 precursor	0.012	0.3298	1
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0094	0.2382	0.7224
Brugia malayi	Protein kinase domain containing protein	0.0029	0.0189	0.0572
Loa Loa (eye worm)	hypothetical protein	0.0025	0.005	0.0152
Echinococcus multilocularis	fibropellin Ia	0.0025	0.005	0.005
Toxoplasma gondii	proteasome subunit beta type, putative	0.012	0.3298	1
Brugia malayi	EGF-like domain containing protein	0.0025	0.005	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0191	0.058
Trypanosoma cruzi	20S proteasome subunit	0.0058	0.1169	0.3546
Brugia malayi	EGF-like domain containing protein	0.0025	0.005	0.0152
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0029	0.0191	0.058
Onchocerca volvulus		0.0025	0.005	0.2615
Mycobacterium leprae	proteasome (beta subunit) PrcB	0.012	0.3298	1
Echinococcus multilocularis	laminin	0.0029	0.0191	0.0191
Brugia malayi	Calcium binding EGF domain containing protein	0.0025	0.005	0.0152
Plasmodium vivax	proteasome subunit beta type-2, putative	0.0058	0.1169	0.3546
Brugia malayi	GCC2 and GCC3 family protein	0.0025	0.005	0.0152
Schistosoma mansoni	proteasome subunit beta 2 (T01 family)	0.0058	0.1169	0.3546
Onchocerca volvulus	Slit protein homolog	0.0025	0.005	0.2615
Brugia malayi	Kringle domain containing protein	0.0029	0.0189	0.0572
Loa Loa (eye worm)	hypothetical protein	0.0025	0.005	0.0152
Brugia malayi	Cadherin domain containing protein	0.0025	0.005	0.0152
Schistosoma mansoni	hypothetical protein	0.0025	0.005	0.0152
Schistosoma mansoni	hypothetical protein	0.0029	0.0189	0.0572
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0191	0.058
Loa Loa (eye worm)	hypothetical protein	0.0025	0.005	0.0152
Schistosoma mansoni	hypothetical protein	0.0025	0.005	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0025	0.005	0.0152
Onchocerca volvulus	Neurogenic locus notch protein homolog	0.0025	0.005	0.2615
Toxoplasma gondii	calcium binding egf domain-containing protein	0.0029	0.0191	0.058
Brugia malayi	EGF-like domain containing protein	0.0025	0.005	0.0152
Brugia malayi	EGF-like domain containing protein	0.0025	0.005	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0025	0.005	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0025	0.005	0.0152
Schistosoma mansoni	notch	0.0025	0.005	0.0152
Loa Loa (eye worm)	notch protein	0.0025	0.005	0.0152
Loa Loa (eye worm)	bone morphogenetic protein 1b	0.0029	0.0191	0.058
Trypanosoma cruzi	proteasome beta 6 subunit, putative	0.0094	0.2382	0.7224
Schistosoma mansoni	laminin gamma-3 chain	0.0025	0.005	0.0152
Echinococcus multilocularis	notch	0.0025	0.005	0.005
Schistosoma mansoni	slit	0.0025	0.005	0.0152
Mycobacterium tuberculosis	Proteasome beta subunit PrcB; assembles with alpha subunit PrcA.	0.012	0.3298	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.005	0.0152
Giardia lamblia	Proteasome subunit beta type 2	0.0058	0.1169	0.3546
Wolbachia endosymbiont of Brugia malayi	ATP-dependent protease peptidase subunit	0.0024	0	0.5
Brugia malayi	Delta serrate ligand family protein	0.0025	0.005	0.0152
Trypanosoma cruzi	proteasome subunit beta type-2, putative	0.0058	0.1169	0.3546
Brugia malayi	Fibulin-1 precursor	0.0029	0.0191	0.058
Echinococcus multilocularis	fibrillin 1	0.0029	0.0191	0.0191
Echinococcus multilocularis	Tolloid protein 1	0.0029	0.0191	0.0191
Loa Loa (eye worm)	hypothetical protein	0.0025	0.005	0.0152
Loa Loa (eye worm)	TK/ROR protein kinase	0.0029	0.0189	0.0572
Trypanosoma brucei	proteasome subunit beta type-2, putative	0.0058	0.1169	0.3546
Onchocerca volvulus		0.0025	0.005	0.2615
Onchocerca volvulus		0.0025	0.005	0.2615
Brugia malayi	proteasome subunit beta type 2	0.0058	0.1169	0.3546
Trypanosoma cruzi	proteasome subunit beta type-5, putative	0.012	0.3298	1
Echinococcus granulosus	proteasome prosome macropain	0.012	0.3298	0.3298
Echinococcus multilocularis	slit 2 protein	0.0025	0.005	0.005
Loa Loa (eye worm)	hypothetical protein	0.0025	0.005	0.0152
Trypanosoma cruzi	hypothetical protein, conserved	0.0029	0.0189	0.0572
Toxoplasma gondii	proteasome subunit beta type 1, putative	0.0094	0.2382	0.7224
Echinococcus granulosus	neurogenic locus notch protein 4	0.0025	0.005	0.005
Schistosoma mansoni	notch	0.0025	0.005	0.0152
Plasmodium vivax	proteasome subunit beta type-5, putative	0.012	0.3298	1
Schistosoma mansoni	egf-like domain protein	0.0029	0.0191	0.058
Echinococcus granulosus	Tolloid protein 1	0.0029	0.0191	0.0191
Toxoplasma gondii	proteasome subunit beta type 2, putative	0.0058	0.1169	0.3546
Brugia malayi	Proteasome A-type and B-type family protein	0.012	0.3298	1
Toxoplasma gondii	kringle domain-containing protein	0.0029	0.0189	0.0572
Loa Loa (eye worm)	hypothetical protein	0.0025	0.005	0.0152
Schistosoma mansoni	proteasome subunit beta 1 (T01 family)	0.0094	0.2382	0.7224
Echinococcus multilocularis	proteasome (prosome, macropain) subunit, beta	0.0094	0.2382	0.2382
Plasmodium falciparum	cysteine repeat modular protein 1	0.0029	0.0189	0.0572
Schistosoma mansoni	notch	0.0025	0.005	0.0152
Echinococcus multilocularis	neurogenic locus notch protein 4	0.0025	0.005	0.005
Entamoeba histolytica	probable proteasome subunit beta type 2, putative	0.0058	0.1169	0.3546
Brugia malayi	Calcium binding EGF domain containing protein	0.0025	0.005	0.0152
Echinococcus granulosus	laminin	0.0029	0.0191	0.0191
Brugia malayi	Cadherin domain containing protein	0.0025	0.005	0.0152
Trichomonas vaginalis	Family T1, proteasome beta subunit, threonine peptidase	0.0058	0.1169	0.3546
Schistosoma mansoni	cell polarity protein	0.0025	0.005	0.0152
Loa Loa (eye worm)	proteasome A-type and B-type family protein	0.012	0.3298	1
Onchocerca volvulus		0.0025	0.005	0.2615
Echinococcus granulosus	neurogenic locus notch protein	0.0025	0.005	0.005
Mycobacterium ulcerans	proteasome PrcB	0.012	0.3298	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.005	0.0152
Echinococcus multilocularis	tissue type plasminogen activator	0.0029	0.0189	0.0189
Loa Loa (eye worm)	hypothetical protein	0.0025	0.005	0.0152
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0191	0.058
Entamoeba histolytica	proteasome subunit beta type 5 precursor, putative	0.012	0.3298	1
Echinococcus granulosus	proteasome prosome macropain subunit beta	0.0094	0.2382	0.2382
Loa Loa (eye worm)	hypothetical protein	0.0029	0.0191	0.058
Plasmodium falciparum	proteasome subunit beta type-5	0.012	0.3298	1
Loa Loa (eye worm)	hypothetical protein	0.0025	0.005	0.0152
Brugia malayi	Calcium binding EGF domain containing protein	0.0025	0.005	0.0152
Leishmania major	proteasome beta 2 subunit, putative	0.0058	0.1169	0.3546
Onchocerca volvulus		0.0025	0.005	0.2615

Activities

Activity type	Activity value	Assay description	Source	Reference
EC50 (binding)	> 10 uM	Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis	ChEMBL.	25815138
Efficacy (binding)	= -29 %	Inverse agonist activity at N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system assessed as inhibition of SRC1 co-activator peptide recruitment after 3 hrs by TR-FRET analysis relative to basal level	ChEMBL.	25815138
IC50 (binding)	= 487 nM	In Vitro Assay	BINDINGDB.	No reference
IC50 (binding)	= 0.28 uM	Displacement of [3H2]-25-hydroxycholesterol from N-terminal 6xHis-tagged human RORc ligand binding domain (241 to 486) expressed in bacterial expression system after 3 hrs by scintillation counting analysis	ChEMBL.	25815138

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: CHEMBL3581548

Bibliographic References

1 literature reference was collected for this gene.

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

Detailed information for compound 1938551