TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 492.622 | Formula: C26H34F2N2O3S
H donors: 1 H acceptors: 2 LogP: 5.47 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: CC(Oc1ccccc1C1CCN(CC1)[C@@H]1CC[C@H](CC1)NS(=O)(=O)c1ccc(c(c1)F)F)C
InChi: 1S/C26H34F2N2O3S/c1-18(2)33-26-6-4-3-5-23(26)19-13-15-30(16-14-19)21-9-7-20(8-10-21)29-34(31,32)22-11-12-24(27)25(28)17-22/h3-6,11-12,17-21,29H,7-10,13-16H2,1-2H3/t20-,21-
InChiKey: NHRXMVNDSUMAIN-MEMLXQNLSA-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	adrenoceptor alpha 1B	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 1D	Starlite/ChEMBL	References
Homo sapiens	adrenoceptor alpha 1A	Starlite/ChEMBL	References
Homo sapiens	dopamine receptor D2	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	Alpha-1D adrenergic receptor, putative	Get druggable targets OG5_128924	All targets in OG5_128924
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Get druggable targets OG5_128924	All targets in OG5_128924
Schistosoma mansoni	amine GPCR	Get druggable targets OG5_128924	All targets in OG5_128924

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
Toxoplasma gondii	thioredoxin reductase	0.0196	0.4515	1
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0068	0.1266	0.2803
Entamoeba histolytica	glutamate synthase beta subunit, putative	0.0018	0	0.5
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0068	0.1266	0.1428
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0068	0.1266	0.1428
Brugia malayi	glutathione reductase	0.0196	0.4515	0.5094
Echinococcus granulosus	thioredoxin glutathione reductase	0.0196	0.4515	0.5094
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0068	0.1266	0.1428
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0367	0.8863	1
Brugia malayi	Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein	0.005	0.0808	0.0912
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0068	0.1266	0.2803
Echinococcus multilocularis	mitogen activated protein kinase 14	0.0367	0.8863	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0068	0.1266	0.1428
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0068	0.1266	0.1428
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0196	0.4515	0.5094
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0068	0.1266	0.1428
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0196	0.4515	1
Loa Loa (eye worm)	thioredoxin reductase	0.0196	0.4515	0.5094
Entamoeba histolytica	dihydropyrimidine dehydrogenase, putative	0.0018	0	0.5
Echinococcus granulosus	mitogen activated protein kinase 14	0.0367	0.8863	1
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0068	0.1266	0.2803
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0367	0.8863	1
Trichomonas vaginalis	mercuric reductase, putative	0.0068	0.1266	1
Mycobacterium tuberculosis	Probable oxidoreductase	0.0068	0.1266	0.2803
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0068	0.1266	0.1428
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0068	0.1266	0.1428
Toxoplasma gondii	NADPH-glutathione reductase	0.0068	0.1266	0.2803
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0068	0.1266	0.1428
Entamoeba histolytica	NAD(FAD)-dependent dehydrogenase, putative	0.0018	0	0.5
Echinococcus granulosus	mitogen activated protein kinase 11	0.0367	0.8863	1
Leishmania major	mitogen-activated protein kinase 3, putative,map kinase 3, putative	0.0367	0.8863	1
Plasmodium falciparum	glutathione reductase	0.0196	0.4515	1
Plasmodium falciparum	thioredoxin reductase	0.0068	0.1266	0.2803
Trypanosoma cruzi	trypanothione reductase, putative	0.0196	0.4515	0.5094
Brugia malayi	Thioredoxin reductase	0.0196	0.4515	0.5094
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0068	0.1266	0.2803
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0068	0.1266	0.1428
Onchocerca volvulus		0.0018	0	0.5
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0068	0.1266	0.1428
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0068	0.1266	0.1266
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0068	0.1266	0.1428
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0367	0.8863	1
Plasmodium vivax	thioredoxin reductase, putative	0.0196	0.4515	1
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0068	0.1266	0.1428
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0068	0.1266	0.1428
Plasmodium falciparum	glutathione reductase	0.0068	0.1266	0.2803
Brugia malayi	P38 map kinase family protein 2	0.0367	0.8863	1
Plasmodium falciparum	thioredoxin reductase	0.0196	0.4515	1
Entamoeba histolytica	thioredoxin reductase, putative	0.0018	0	0.5
Trypanosoma brucei	trypanothione reductase	0.0196	0.4515	0.5094
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0068	0.1266	0.1428
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0068	0.1266	0.2803
Brugia malayi	alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase	0.005	0.0808	0.0912
Trypanosoma cruzi	mitogen-activated protein kinase 3, putative	0.0367	0.8863	1
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0068	0.1266	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0068	0.1266	0.1428
Loa Loa (eye worm)	CMGC/MAPK/P38 protein kinase	0.0367	0.8863	1
Echinococcus multilocularis	mitogen activated protein kinase 11	0.0367	0.8863	1
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0068	0.1266	0.2803
Treponema pallidum	NADH oxidase	0.0068	0.1266	1
Entamoeba histolytica	disulphide oxidoreductase, putative	0.0018	0	0.5
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0068	0.1266	1
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0068	0.1266	0.2803
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase	0.0068	0.1266	1
Giardia lamblia	NADH oxidase lateral transfer candidate	0.0068	0.1266	1
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0068	0.1266	1
Leishmania major	trypanothione reductase	0.0196	0.4515	0.5094
Trypanosoma brucei	mitogen-activated protein kinase 3, putative	0.0367	0.8863	1
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0068	0.1266	0.1428
Plasmodium vivax	glutathione reductase, putative	0.0196	0.4515	1
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0068	0.1266	0.1428
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0068	0.1266	1
Mycobacterium ulcerans	flavoprotein disulfide reductase	0.0068	0.1266	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0068	0.1266	0.1428
Entamoeba histolytica	glutamate synthase beta subunit, putative	0.0018	0	0.5
Mycobacterium ulcerans	dihydrolipoamide dehydrogenase, LpdB	0.0068	0.1266	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0068	0.1266	0.1428
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0068	0.1266	0.2803
Trichomonas vaginalis	glutathione reductase, putative	0.0068	0.1266	1
Entamoeba histolytica	pyridine nucleotide-disulfide oxidoreductase family protein	0.0018	0	0.5
Loa Loa (eye worm)	glutathione reductase	0.0196	0.4515	0.5094

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 1.4 nM	Binding affinity to human cloned adrenergic alpha1a receptor	ChEMBL.	17517507
Ki (binding)	= 1.4 nM	Binding affinity to human cloned adrenergic alpha1a receptor	ChEMBL.	17517507
Ki (binding)	= 79 nM	Binding affinity for dopamine D2 receptor	ChEMBL.	17517507
Ki (binding)	= 79 nM	Binding affinity for dopamine D2 receptor	ChEMBL.	17517507
Ki (binding)	= 87 nM	Binding affinity to human cloned adrenergic alpha1d receptor	ChEMBL.	17517507
Ki (binding)	= 87 nM	Binding affinity to human cloned adrenergic alpha1d receptor	ChEMBL.	17517507
Ki (binding)	= 1385 nM	Binding affinity to human cloned adrenergic alpha1b receptor	ChEMBL.	17517507
Ki (binding)	= 1385 nM	Binding affinity to human cloned adrenergic alpha1b receptor	ChEMBL.	17517507

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: CHEMBL229084

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 430185