TDR Targets

Basic information

Technical information

TDR Targets ID: 1582486
Name: (2S)-1-(2-fluorophenyl)sulfonyl-N-(thiophen-2 -ylmethyl)pyrrolidine-2-carboxamide
MW: 368.446 | Formula: C16H17FN2O3S2
H donors: 1 H acceptors: 3 LogP: 2.25 Rotable bonds: 6
Rule of 5 violations (Lipinski): 1
SMILES: O=C([C@@H]1CCCN1S(=O)(=O)c1ccccc1F)NCc1cccs1
InChi: 1S/C16H17FN2O3S2/c17-13-6-1-2-8-15(13)24(21,22)19-9-3-7-14(19)16(20)18-11-12-5-4-10-23-12/h1-2,4-6,8,10,14H,3,7,9,11H2,(H,18,20)/t14-/m0/s1
InChiKey: NFCUUDCDAKFJIF-AWEZNQCLSA-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

(2S)-1-(2-fluorophenyl)sulfonyl-N-(2-thienylmethyl)pyrrolidine-2-carboxamide
(2S)-1-(2-fluorophenyl)sulfonyl-N-(2-thienylmethyl)-2-pyrrolidinecarboxamide
T5333407

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	ubiquitin specific peptidase 1	Starlite/ChEMBL	No references
Homo sapiens	GNAS complex locus	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma japonicum	ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	Get druggable targets OG5_131088	All targets in OG5_131088
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	Get druggable targets OG5_131088	All targets in OG5_131088

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	GTP-binding protein alpha subunit gna	GNAS complex locus	394 aa	450 aa	28.7 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0044	0.062	0.0033
Brugia malayi	beta-lactamase	0.0043	0.0602	0.0602
Chlamydia trachomatis	Ssodium-dependent amino acid transporter	0.0044	0.062	0.5
Onchocerca volvulus		0.0044	0.062	0.0033
Echinococcus granulosus	uncharacterized sodium dependent transporter	0.0044	0.062	0.0033
Echinococcus multilocularis	uncharacterized sodium dependent transporter	0.0044	0.062	0.0033
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0044	0.062	0.0033
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.026	0.6077	1
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0044	0.062	0.0033
Loa Loa (eye worm)	hypothetical protein	0.026	0.6077	0.5967
Loa Loa (eye worm)	hypothetical protein	0.0044	0.062	0.0357
Mycobacterium ulcerans	esterase/lipase LipP	0.0043	0.0602	0.5
Loa Loa (eye worm)	hypothetical protein	0.0044	0.062	0.0357
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0055	0.0898	0.0898
Echinococcus multilocularis	sodium dependent neurotransmitter transporter	0.0044	0.062	0.0033
Mycobacterium ulcerans	beta-lactamase	0.0043	0.0602	0.5
Loa Loa (eye worm)	serotonin transporter b	0.026	0.6077	0.5967
Mycobacterium leprae	Probable lipase LipE	0.0043	0.0602	0.5
Brugia malayi	beta-lactamase family protein	0.0043	0.0602	0.0602
Plasmodium vivax	hypothetical protein, conserved	0.0043	0.0602	0.948
Plasmodium falciparum	transporter, putative	0.0044	0.062	1
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0044	0.062	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0044	0.062	0.0357
Loa Loa (eye worm)	hypothetical protein	0.0044	0.062	0.0357
Plasmodium vivax	hypothetical protein, conserved	0.0044	0.062	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.026	0.6077	0.6077
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0044	0.062	0.0033
Brugia malayi	hypothetical protein	0.003	0.0272	0.0272
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0602	0.0338
Echinococcus granulosus	sodium and chloride dependent glycine	0.0044	0.062	0.0033
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0055	0.0898	0.0644
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0602	0.5
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0602	0.5
Mycobacterium ulcerans	hypothetical protein	0.0043	0.0602	0.5
Toxoplasma gondii	hypothetical protein	0.0044	0.062	1
Loa Loa (eye worm)	hypothetical protein	0.0044	0.062	0.0357
Echinococcus multilocularis	sodium and chloride dependent glycine	0.0044	0.062	0.0033
Echinococcus granulosus	serotonin transporter	0.026	0.6077	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0602	0.0338
Trypanosoma brucei	hypothetical protein, conserved	0.0043	0.0602	1
Toxoplasma gondii	ABC1 family protein	0.0043	0.0602	0.948
Echinococcus granulosus	sodium and chloride dependent glycine	0.0044	0.062	0.0033
Loa Loa (eye worm)	hypothetical protein	0.026	0.6077	0.5967
Loa Loa (eye worm)	norepinephrine transporter	0.026	0.6077	0.5967
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0602	0.5
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0044	0.062	0.0033
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0044	0.062	1
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0043	0.0602	0.0338
Treponema pallidum	sodium- and chloride- dependent transporter	0.026	0.6077	0.5
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0044	0.062	0.0033
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0898	0.0542
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0044	0.062	0.0357
Loa Loa (eye worm)	hypothetical protein	0.0044	0.062	0.0357
Plasmodium vivax	amine transporter, putative	0.0044	0.062	1
Loa Loa (eye worm)	Sodium:neurotransmitter symporter family protein	0.0044	0.062	0.0357
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0602	1
Mycobacterium leprae	conserved hypothetical protein	0.0043	0.0602	0.5
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0044	0.062	0.0033
Toxoplasma gondii	hypothetical protein	0.0044	0.062	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0043	0.0602	0.5
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0044	0.062	0.0033
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0278	0.6517	1
Brugia malayi	beta-lactamase family protein	0.0043	0.0602	0.0602
Loa Loa (eye worm)	camk/mapkapk/mnk protein kinase	0.0416	1	1
Schistosoma mansoni	norepinephrine/norepinephrine transporter	0.0044	0.062	0.0033
Leishmania major	hypothetical protein, conserved	0.0043	0.0602	1
Loa Loa (eye worm)	beta-lactamase	0.0043	0.0602	0.0338
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0043	0.0602	0.5
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0044	0.062	0.062
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0898	0.0542
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0055	0.0898	0.0542
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0044	0.062	0.062
Plasmodium falciparum	amino acid transporter, putative	0.0044	0.062	1
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0044	0.062	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0602	0.0338
Schistosoma mansoni	sodium/chloride dependent transporter	0.0044	0.062	0.0033
Trichomonas vaginalis	esterase, putative	0.0043	0.0602	0.5
Mycobacterium ulcerans	lipase LipD	0.0043	0.0602	0.5
Schistosoma mansoni	sodium-dependent neurotransmitter transporter	0.0044	0.062	0.0033
Schistosoma mansoni	sodium/chloride dependent transporter	0.026	0.6077	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0898	0.0542
Brugia malayi	Sodium:neurotransmitter symporter family protein 1, putative	0.0044	0.062	0.062
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0602	0.0338
Echinococcus granulosus	sodium dependent neurotransmitter transporter	0.0044	0.062	0.0033
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0044	0.062	1
Toxoplasma gondii	Sodium:neurotransmitter symporter family protein	0.0044	0.062	1
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0602	0.0338
Loa Loa (eye worm)	hypothetical protein	0.0043	0.0602	0.0338
Loa Loa (eye worm)	solute carrier family 6 member 4	0.026	0.6077	0.5967
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0898	0.0542
Trichomonas vaginalis	D-aminoacylase, putative	0.0043	0.0602	0.5
Onchocerca volvulus		0.026	0.6077	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0055	0.0898	0.0542
Echinococcus multilocularis	serotonin transporter	0.026	0.6077	1
Schistosoma mansoni	sodium-dependent amino acid transporter	0.0044	0.062	0.0033
Loa Loa (eye worm)	hypothetical protein	0.0044	0.062	0.0357
Schistosoma mansoni	sodium/chloride dependent transporter	0.0045	0.0631	0.0054
Trypanosoma cruzi	hypothetical protein, conserved	0.0043	0.0602	1
Brugia malayi	Sodium:neurotransmitter symporter family protein	0.0044	0.062	0.062
Loa Loa (eye worm)	hypothetical protein	0.026	0.6077	0.5967
Onchocerca volvulus		0.0044	0.062	0.0033
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0043	0.0602	0.0602
Brugia malayi	hypothetical protein	0.0044	0.062	0.062
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0055	0.0898	0.0542
Onchocerca volvulus		0.0044	0.062	0.0033

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	8.9125 uM	PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	11.2202 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)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623]	ChEMBL.	No reference
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	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: CHEMBL1887571

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 1582486