TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 363.355 | Formula: C14H16F3N3O3S
H donors: 3 H acceptors: 3 LogP: 1.61 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: Oc1ccc2c(c1NS(=O)(=O)C(F)(F)F)CCCC2C1=NCCN1
InChi: 1S/C14H16F3N3O3S/c15-14(16,17)24(22,23)20-12-9-2-1-3-10(13-18-6-7-19-13)8(9)4-5-11(12)21/h4-5,10,20-21H,1-3,6-7H2,(H,18,19)
InChiKey: MSFPOPRWJNALHO-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
Rattus norvegicus	Alpha-1a adrenergic receptor	Starlite/ChEMBL	No references
Mesocricetus auratus	Alpha-1b adrenergic receptor	Starlite/ChEMBL	No references
Rattus norvegicus	Alpha-1d adrenergic receptor	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

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

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	g protein coupled receptor	Alpha-1a adrenergic receptor	466 aa	398 aa	21.4 %
Echinococcus granulosus	rhodopsin orphan GPCR	Alpha-1a adrenergic receptor	466 aa	418 aa	20.3 %
Echinococcus granulosus	biogenic amine 5HT receptor	Alpha-1a adrenergic receptor	466 aa	418 aa	30.4 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Alpha-1a adrenergic receptor	466 aa	443 aa	31.2 %
Schistosoma japonicum	FMRFamide receptor, putative	Alpha-1a adrenergic receptor	466 aa	374 aa	19.5 %
Echinococcus granulosus	g protein coupled receptor	Alpha-1a adrenergic receptor	466 aa	414 aa	20.5 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Alpha-1a adrenergic receptor	466 aa	386 aa	31.6 %
Echinococcus granulosus	g protein coupled receptor	Alpha-1a adrenergic receptor	466 aa	399 aa	20.8 %
Echinococcus multilocularis	neuropeptide Y receptor	Alpha-1a adrenergic receptor	466 aa	419 aa	19.6 %
Echinococcus multilocularis	g protein coupled receptor	Alpha-1a adrenergic receptor	466 aa	414 aa	20.3 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0262	0.4635	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0262	0.4635	1
Plasmodium falciparum	cysteine proteinase falcipain 2a	0.0262	0.4635	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0262	0.4635	1
Loa Loa (eye worm)	Papain cysteine protease/cathepsin propeptide inhibitor-containing protein	0.0262	0.4635	1
Leishmania major	cathepsin L-like protease	0.0262	0.4635	0.5
Onchocerca volvulus		0.0262	0.4635	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0262	0.4635	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0262	0.4635	1
Plasmodium vivax	vivapain-2	0.0262	0.4635	1
Echinococcus granulosus	cathepsin l1	0.0175	0.1475	0.3182
Echinococcus multilocularis	cysteine protease	0.0262	0.4635	1
Onchocerca volvulus		0.0262	0.4635	1
Leishmania major	cathepsin L-like protease	0.0262	0.4635	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0262	0.4635	1
Entamoeba histolytica	cysteine proteinase, putative	0.0175	0.1475	0.3182
Onchocerca volvulus	Cathepsin L homolog	0.0262	0.4635	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0262	0.4635	1
Echinococcus multilocularis	cathepsin L cysteine protease	0.0262	0.4635	1
Entamoeba histolytica	cysteine protease, putative	0.0262	0.4635	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0262	0.4635	1
Onchocerca volvulus		0.0262	0.4635	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0262	0.4635	1
Onchocerca volvulus	Cathepsin L homolog	0.0262	0.4635	1
Brugia malayi	Cathepsin L-like precursor	0.0262	0.4635	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0262	0.4635	1
Loa Loa (eye worm)	fibroinase	0.0262	0.4635	1
Onchocerca volvulus	Cathepsin F homolog	0.0262	0.4635	1
Echinococcus granulosus	cathepsin l cysteine peptidase	0.0262	0.4635	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0262	0.4635	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0175	0.1475	0.1475
Brugia malayi	Cathepsin L-like precursor	0.0175	0.1475	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0262	0.4635	1
Brugia malayi	Cathepsin L-like precursor	0.0262	0.4635	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0262	0.4635	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0262	0.4635	1
Loa Loa (eye worm)	cysteine protease	0.0262	0.4635	1
Echinococcus multilocularis	cathepsin l cysteine peptidase	0.0262	0.4635	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0262	0.4635	1
Loa Loa (eye worm)	papain family cysteine protease containing protein	0.0262	0.4635	1
Toxoplasma gondii	cathepsin CPL	0.0262	0.4635	0.5
Brugia malayi	cathepsin L-like precursor	0.0175	0.1475	0.3182
Leishmania major	cathepsin L-like protease	0.0262	0.4635	0.5
Schistosoma mansoni	cathepsin F (C01 family)	0.0262	0.4635	0.4635
Onchocerca volvulus		0.0262	0.4635	1
Entamoeba histolytica	cysteine proteinase, putative	0.0262	0.4635	1
Trypanosoma cruzi	cysteine peptidase, clan CA, family C1, cathepsin L-like, putative	0.0175	0.1475	0.3182
Trypanosoma cruzi	cysteine peptidase, putative	0.0262	0.4635	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0262	0.4635	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0262	0.4635	1
Echinococcus granulosus	cathepsin L cysteine proteinase	0.0262	0.4635	1
Brugia malayi	Cathepsin L-like precursor	0.0262	0.4635	1
Leishmania major	cathepsin L-like protease	0.0262	0.4635	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0262	0.4635	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0262	0.4635	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0262	0.4635	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0175	0.1475	0.3182
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0262	0.4635	1
Brugia malayi	Cathepsin L-like precursor	0.0262	0.4635	1
Plasmodium falciparum	cysteine proteinase falcipain 3	0.0262	0.4635	1
Trypanosoma cruzi	cruzipain precursor, putative	0.0262	0.4635	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0175	0.1475	0.3182
Echinococcus multilocularis	cysteine protease	0.0262	0.4635	1
Leishmania major	cathepsin L-like protease	0.0262	0.4635	0.5
Leishmania major	cathepsin L-like protease	0.0262	0.4635	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0262	0.4635	1
Plasmodium falciparum	cysteine proteinase falcipain 2b	0.0262	0.4635	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0262	0.4635	1
Schistosoma mansoni	cathepsin F (C01 family)	0.0262	0.4635	0.4635
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0262	0.4635	1
Brugia malayi	Cathepsin L-like precursor	0.0262	0.4635	1
Leishmania major	cathepsin L-like protease	0.0262	0.4635	0.5
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0262	0.4635	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0262	0.4635	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0262	0.4635	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0262	0.4635	1
Onchocerca volvulus		0.0262	0.4635	1
Entamoeba histolytica	cysteine proteinase, putative	0.0262	0.4635	1
Plasmodium vivax	vivapain-2	0.0262	0.4635	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0262	0.4635	1
Brugia malayi	Papain family cysteine protease containing protein	0.0262	0.4635	1
Onchocerca volvulus		0.0262	0.4635	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0262	0.4635	1
Leishmania major	cysteine peptidase A (CPA)	0.0262	0.4635	0.5
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0262	0.4635	1
Trypanosoma cruzi	cysteine peptidase, putative	0.0262	0.4635	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L or K-like cysteine peptidase	0.0262	0.4635	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0262	0.4635	1
Loa Loa (eye worm)	ctsf protein	0.0262	0.4635	1
Leishmania major	cathepsin L-like protease	0.0262	0.4635	0.5
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0262	0.4635	1
Loa Loa (eye worm)	hypothetical protein	0.0262	0.4635	1
Onchocerca volvulus		0.0262	0.4635	1
Echinococcus granulosus	cathepsin l1	0.0262	0.4635	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0262	0.4635	1
Trichomonas vaginalis	Clan CA, family C1, papain-like cysteine peptidase	0.0262	0.4635	1
Brugia malayi	Cathepsin L-like precursor	0.0175	0.1475	0.3182
Brugia malayi	Cathepsin L-like cysteine proteinase	0.0175	0.1475	0.3182
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0262	0.4635	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0262	0.4635	1
Trypanosoma brucei	cysteine peptidase, Clan CA, family C1, Cathepsin L-like	0.0262	0.4635	1
Brugia malayi	Cathepsin L-like precursor	0.0262	0.4635	1
Trichomonas vaginalis	Clan CA, family C1, cathepsin L-like cysteine peptidase	0.0262	0.4635	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	> 5.5	Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligand displacement assay	ChEMBL.	No reference
Ki (binding)	> 5.5	Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand displacement assay	ChEMBL.	No reference
Ki (binding)	> 5.5	Binding affinity to alpha1A adrenoreceptor in Rattus norvegicus (rat) submaxillary gland by radioligand displacement assay	ChEMBL.	No reference

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: CHEMBL2261349

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 1836802