TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 483.144 | Formula: C22H24F3N3O4S
H donors: 0 H acceptors: 4 LogP: 2.68 Rotable bonds: 8
Rule of 5 violations (Lipinski): 0
SMILES: Cc1ccc(cc1)S(=O)(=O)N(c1cccc(c1)C(F)(F)F)CC(=O)N1CCN(CC1)C(=O)C
InChi: InChI=1S/C22H24F3N3O4S/c1-16-6-8-20(9-7-16)33(31,32)28(19-5-3-4-18(14-19)22(23,24)25)15-21(30)27-12-10-26(11-13-27)17(2)29/h3-9,14H,10-13,15H2,1-2H3
InChiKey: HNLMVIHBMBRMDY-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

Species	Target name	Source	Bibliographic reference
Homo sapiens	RAR-related orphan receptor C		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
Plasmodium vivax	thioredoxin reductase, putative	0.0056	0.0878	0.3033
Trichomonas vaginalis	antibiotic synthetase, putative	0.0038	0.006	0.5
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0056	0.0878	0.1404
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0127	0.4161	0.8628
Brugia malayi	Thioredoxin reductase	0.0056	0.0878	0.0878
Brugia malayi	AMP-binding enzyme family protein	0.0038	0.006	0.006
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0051	0.065	0.065
Trypanosoma brucei	trypanothione reductase	0.0056	0.0878	0.4461
Loa Loa (eye worm)	follicle stimulating hormone receptor	0.0254	1	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0129	0.4259	1
Brugia malayi	AMP-binding enzyme family protein	0.0129	0.4259	0.4259
Entamoeba histolytica	acyl-coA synthetase, putative	0.0129	0.4259	1
Brugia malayi	AMP-binding enzyme family protein	0.0038	0.006	0.006
Loa Loa (eye worm)	hypothetical protein	0.0129	0.4259	0.4224
Loa Loa (eye worm)	thioredoxin reductase	0.0056	0.0878	0.0823
Plasmodium falciparum	glutathione reductase	0.0056	0.0878	0.3033
Onchocerca volvulus		0.0129	0.4259	0.7875
Toxoplasma gondii	thioredoxin reductase	0.0056	0.0878	1
Leishmania major	trypanothione reductase	0.0056	0.0878	0.1947
Brugia malayi	acetyl-Coenzyme A synthetase 2	0.0038	0.006	0.006
Brugia malayi	AMP-binding enzyme family protein	0.0038	0.006	0.006
Brugia malayi	oxidoreductase, short chain dehydrogenase/reductase family protein	0.0038	0.006	0.006
Trypanosoma brucei	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0078	0.1893	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.2757	0.2713
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0091	0.2514	0.5162
Brugia malayi	RNA recognition motif domain containing protein	0.007	0.1511	0.1511
Echinococcus granulosus	tyrosyl DNA phosphodiesterase 1	0.0078	0.1893	0.3028
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0129	0.4259	0.8833
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0068	0.1434	0.3272
Trypanosoma cruzi	trypanothione reductase, putative	0.0056	0.0878	0.4461
Mycobacterium ulcerans	acyl-CoA synthetase	0.0129	0.4259	1
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0129	0.4259	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0142	0.4814	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.2757	0.2713
Brugia malayi	TAR-binding protein	0.007	0.1511	0.1511
Schistosoma mansoni	3-hydroxyacyl-CoA dehydrogenase	0.0068	0.1434	0.1665
Brugia malayi	Fli-1 protein	0.0224	0.8612	0.8612
Trichomonas vaginalis	antibiotic synthetase, putative	0.0038	0.006	0.5
Entamoeba histolytica	tyrosyl-DNA phosphodiesterase, putative	0.0078	0.1893	0.4445
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0078	0.1893	1
Plasmodium vivax	glutathione reductase, putative	0.0056	0.0878	0.3033
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0051	0.065	0.0593
Mycobacterium ulcerans	long-chain fatty-acid CoA ligase	0.0129	0.4259	1
Leishmania major	4-coumarate:coa ligase-like protein	0.0129	0.4259	1
Brugia malayi	hypothetical protein	0.0154	0.5392	0.5392
Leishmania major	4-coumarate:coa ligase-like protein	0.0129	0.4259	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0142	0.4814	1
Echinococcus multilocularis	geminin	0.0173	0.6251	1
Brugia malayi	Ets-domain containing protein	0.0074	0.1707	0.1707
Echinococcus multilocularis	GA binding protein alpha chain	0.0074	0.1707	0.273
Mycobacterium tuberculosis	Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase)	0.0097	0.2757	0.5672
Schistosoma mansoni	gabp alpha	0.0074	0.1707	0.1982
Echinococcus multilocularis	transcription factor Dp 1	0.0045	0.0386	0.0618
Loa Loa (eye worm)	hypothetical protein	0.0097	0.2757	0.2713
Echinococcus granulosus	transcription factor Dp 1	0.0045	0.0386	0.0618
Loa Loa (eye worm)	glutathione reductase	0.0056	0.0878	0.0823
Echinococcus granulosus	acetyl coenzyme A synthetase cytoplasmic	0.0038	0.006	0.0096
Mycobacterium tuberculosis	Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase)	0.0129	0.4259	0.8833
Loa Loa (eye worm)	TAR-binding protein	0.007	0.1511	0.1459
Plasmodium falciparum	thioredoxin reductase	0.0056	0.0878	0.3033
Brugia malayi	3-hydroxyacyl-CoA dehydrogenase type II	0.0068	0.1434	0.1434
Mycobacterium ulcerans	long-chain-fatty-acid--CoA ligase	0.0129	0.4259	1
Mycobacterium leprae	PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE)	0.0129	0.4259	0.8833
Mycobacterium ulcerans	long-chain-fatty-acid-CoA ligase	0.0129	0.4259	1
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0158	0.555	0.8878
Mycobacterium ulcerans	hypothetical protein	0.0129	0.4259	1
Schistosoma mansoni	tyrosyl-DNA phosphodiesterase	0.0078	0.1893	0.2198
Loa Loa (eye worm)	hypothetical protein	0.0063	0.1215	0.1161
Onchocerca volvulus		0.0154	0.5392	1
Plasmodium vivax	acyl-CoA synthetase, putative	0.0097	0.2757	1
Schistosoma mansoni	hypothetical protein	0.0125	0.4055	0.4709
Echinococcus multilocularis	acetyl coenzyme A synthetase, cytoplasmic	0.0038	0.006	0.0096
Echinococcus granulosus	geminin	0.0173	0.6251	1
Echinococcus multilocularis	tar DNA binding protein	0.007	0.1511	0.2417
Brugia malayi	Tyrosyl-DNA phosphodiesterase family protein	0.0078	0.1893	0.1893
Loa Loa (eye worm)	D-ets-4 DNA binding domain-containing protein	0.0074	0.1707	0.1656
Entamoeba histolytica	acyl-CoA synthetase, putative	0.0129	0.4259	1
Onchocerca volvulus		0.0047	0.0458	0.0746
Loa Loa (eye worm)	hypothetical protein	0.0129	0.4259	0.4224
Schistosoma mansoni	tar DNA-binding protein	0.007	0.1511	0.1754
Mycobacterium tuberculosis	Probable short-chain type dehydrogenase/reductase	0.0068	0.1434	0.2891
Schistosoma mansoni	tar DNA-binding protein	0.007	0.1511	0.1754
Loa Loa (eye worm)	hypothetical protein	0.0097	0.2757	0.2713
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0125	0.4055	0.6487
Mycobacterium ulcerans	short-chain type dehydrogenase/reductase	0.0068	0.1434	0.3272
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0051	0.065	0.065
Echinococcus granulosus	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0068	0.1434	0.2294
Leishmania major	tyrosyl-DNA phosphodiesterase 1	0.0078	0.1893	0.4365
Brugia malayi	AMP-binding enzyme family protein	0.0038	0.006	0.006
Brugia malayi	glutathione reductase	0.0056	0.0878	0.0878
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.007	0.1511	0.1459
Plasmodium falciparum	acyl-CoA synthetase	0.0097	0.2757	1
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0129	0.4259	0.8833
Loa Loa (eye worm)	hypothetical protein	0.0051	0.065	0.0593
Schistosoma mansoni	hypothetical protein	0.0173	0.6251	0.7259
Echinococcus granulosus	tar DNA binding protein	0.007	0.1511	0.2417
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0127	0.4161	0.8628
Mycobacterium tuberculosis	Probable reductase	0.0127	0.4161	0.8628
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0091	0.2514	0.5162
Echinococcus multilocularis	tyrosyl DNA phosphodiesterase 1	0.0078	0.1893	0.3028
Loa Loa (eye worm)	RNA binding protein	0.007	0.1511	0.1459
Leishmania major	3-oxoacyl-(acyl-carrier protein) reductase, putative	0.0068	0.1434	0.3272
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0091	0.2514	0.5162
Mycobacterium ulcerans	acyl-CoA synthetase	0.0129	0.4259	1
Brugia malayi	RNA binding protein	0.007	0.1511	0.1511
Schistosoma mansoni	tar DNA-binding protein	0.007	0.1511	0.1754
Loa Loa (eye worm)	fli-1 protein	0.0224	0.8612	0.8604
Mycobacterium leprae	PROBABLE NADH DEHYDROGENASE NDH	0.0127	0.4161	0.8628
Schistosoma mansoni	thyroid hormone receptor	0.0158	0.555	0.6444
Loa Loa (eye worm)	3-hydroxyacyl-CoA dehydrogenase type II	0.0059	0.1037	0.0982
Echinococcus granulosus	thioredoxin glutathione reductase	0.0056	0.0878	0.1404
Brugia malayi	Ets-domain containing protein	0.0074	0.1707	0.1707
Mycobacterium ulcerans	acyl-CoA synthetase	0.0129	0.4259	1
Schistosoma mansoni	acetyl-CoA synthetase	0.0038	0.006	0.007
Loa Loa (eye worm)	hypothetical protein	0.0154	0.5392	0.5364
Trypanosoma cruzi	tyrosyl-DNA Phosphodiesterase (Tdp1), putative	0.0078	0.1893	1
Loa Loa (eye worm)	hypothetical protein	0.0097	0.2757	0.2713
Leishmania major	4-coumarate:coa ligase-like protein	0.0129	0.4259	1
Schistosoma mansoni	thyroid hormone receptor	0.0158	0.555	0.6444
Loa Loa (eye worm)	tyrosyl-DNA phosphodiesterase	0.0078	0.1893	0.1844
Brugia malayi	AMP-binding enzyme family protein	0.0129	0.4259	0.4259
Loa Loa (eye worm)	hypothetical protein	0.0129	0.4259	0.4224
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0125	0.4055	0.6487
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0056	0.0878	0.172
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0127	0.4161	0.8628
Mycobacterium tuberculosis	Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase)	0.0091	0.2514	0.5162
Mycobacterium tuberculosis	Probable dehydrogenase	0.0127	0.4161	0.8628
Entamoeba histolytica	long-chain-fatty-acid--CoA ligase, putative	0.0038	0.006	0.0141
Echinococcus multilocularis	3 hydroxyacyl coenzyme A dehydrogenase type 2	0.0068	0.1434	0.2294
Mycobacterium tuberculosis	Probable oxidoreductase	0.0142	0.4814	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0142	0.4814	1
Echinococcus granulosus	GA binding protein alpha chain	0.0074	0.1707	0.273
Schistosoma mansoni	tar DNA-binding protein	0.007	0.1511	0.1754
Chlamydia trachomatis	acylglycerophosphoethanolamine acyltransferase	0.0097	0.2757	0.5
Schistosoma mansoni	hypothetical protein	0.0173	0.6251	0.7259
Brugia malayi	AMP-binding enzyme family protein	0.0129	0.4259	0.4259
Schistosoma mansoni	ets-related	0.0224	0.8612	1
Mycobacterium ulcerans	fatty-acid-CoA ligase	0.0097	0.2757	0.6421
Schistosoma mansoni	tar DNA-binding protein	0.007	0.1511	0.1754
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0127	0.4161	0.8628

Activities

Activity type	Activity value	Assay description	Source	Reference
deltaTm (binding)		Binding affinity to N-terminal His6-fused human RORgamma-LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of thermal stability activity at 200 uM incubated for 30 mins by RT-PCR analysis	ChEMBL.	27043267
IC50 (binding)	= 10.43 uM	Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells after 24 hrs by dual-luciferase reporter assay	ChEMBL.	27043267
IC50 (binding)	= 175.3 uM	Displacement of N-terminal biotinylated SRC1-4 coactivator peptide from N-terminal His6-fused human RORgamma-LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) by luminescence-based Alphascreen assay	ChEMBL.	27043267
Imax (binding)	= 67 %	Inhibition of Gal4-RORgamma-LBD (180 to 507 residues) (unknown origin) expressed in HEK293T cells at 10 uM after 24 hrs by dual-luciferase reporter assay	ChEMBL.	27043267
Imax (binding)	= 85 %	Displacement of N-terminal biotinylated SRC1-4 coactivator peptide from N-terminal His6-fused human RORgamma-LBD (262 to 507 residues) expressed in Escherichia coli BL21 (DE3) at 50 uM by luminescence-based Alphascreen assay	ChEMBL.	27043267

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: CHEMBL3797484

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 2143181