TDR Targets

Basic information

Technical information

TDR Targets ID: 1321280
Name: 3-(3,5-dimethylphenyl)sulfonyl-1-ethyl-6-fluo ro-7-pyrrolidin-1-ylquinolin-4-one
MW: 428.52 | Formula: C23H25FN2O3S
H donors: 0 H acceptors: 3 LogP: 4.51 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCn1cc(c(=O)c2c1cc(N1CCCC1)c(c2)F)S(=O)(=O)c1cc(C)cc(c1)C
InChi: 1S/C23H25FN2O3S/c1-4-25-14-22(30(28,29)17-10-15(2)9-16(3)11-17)23(27)18-12-19(24)21(13-20(18)25)26-7-5-6-8-26/h9-14H,4-8H2,1-3H3
InChiKey: RVEROTWHDXTPIY-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

3-(3,5-dimethylphenyl)sulfonyl-1-ethyl-6-fluoro-7-pyrrolidin-1-yl-quinolin-4-one
3-(3,5-dimethylphenyl)sulfonyl-1-ethyl-6-fluoro-7-1-pyrrolidinyl-4-quinolinone
3-(3,5-dimethylphenyl)sulfonyl-1-ethyl-6-fluoro-7-pyrrolidin-1-yl-4-quinolone
E599-0616
NCGC00123533-01

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	thyroid hormone receptor, beta	Starlite/ChEMBL	No references
Equus caballus	Ferritin light chain	Starlite/ChEMBL	No references

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Echinococcus multilocularis	thyroid hormone receptor alpha	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma mansoni	thyroid hormone receptor	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	Thyroid hormone receptor alpha, putative	Get druggable targets OG5_134830	All targets in OG5_134830
Schistosoma japonicum	expressed protein	Get druggable targets OG5_134830	All targets in OG5_134830
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	Get druggable targets OG5_134830	All targets in OG5_134830

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	43.9 %
Schistosoma japonicum	Ferritin, putative	Ferritin light chain	175 aa	144 aa	24.3 %
Echinococcus multilocularis	expressed protein	Ferritin light chain	175 aa	146 aa	30.1 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	146 aa	28.8 %
Echinococcus granulosus	expressed protein	Ferritin light chain	175 aa	146 aa	28.8 %
Schistosoma mansoni	apoferritin-2	Ferritin light chain	175 aa	142 aa	29.6 %
Schistosoma mansoni	ferritin	Ferritin light chain	175 aa	171 aa	44.4 %
Brugia malayi	photoreceptor-specific nuclear receptor	thyroid hormone receptor, beta	461 aa	414 aa	24.6 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Mycobacterium leprae	Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas	0.0173	0.4933	0.6337
Plasmodium falciparum	3-oxoacyl-acyl-carrier protein synthase I/II	0.0041	0	0.5
Mycobacterium tuberculosis	Probable polyketide synthase Pks7	0.0173	0.4933	0.6376
Loa Loa (eye worm)	hypothetical protein	0.0092	0.1881	0.2164
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0163	0.4555	0.6023
Trypanosoma cruzi	beta-ketoacyl synthase family protein, putative	0.0041	0	0.5
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0163	0.4555	0.5856
Mycobacterium tuberculosis	Probable membrane bound polyketide synthase Pks6	0.0244	0.7562	1
Mycobacterium ulcerans	multifunctional mycocerosic acid synthase membrane-associated Mas	0.0173	0.4933	0.6522
Mycobacterium leprae	Polyketide synthase Pks13	0.0244	0.7562	1
Mycobacterium tuberculosis	Probable polyketide synthase Pks9	0.0093	0.1931	0.224
Loa Loa (eye worm)	fatty acid synthase	0.0161	0.4474	0.5149
Mycobacterium leprae	PROBABLE THIOESTERASE TESA	0.0136	0.3541	0.4398
Schistosoma mansoni	hypothetical protein	0.0152	0.4134	0.901
Loa Loa (eye worm)	AMP-binding enzyme family protein	0.0153	0.4155	0.4782
Mycobacterium tuberculosis	Probable thioesterase TesA	0.0136	0.3541	0.4459
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0163	0.4555	0.5856
Mycobacterium ulcerans	polyketide synthase MbtD	0.005	0.0343	0.0454
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0152	0.4134	1
Trypanosoma brucei	beta-ketoacyl-ACP synthase	0.0041	0	0.5
Mycobacterium leprae	Probable polyketide synthase Pks1	0.0173	0.4933	0.6337
Brugia malayi	AMP-binding enzyme family protein	0.005	0.0343	0.0343
Mycobacterium ulcerans	polyketide synthase Pks13	0.0244	0.7562	1
Mycobacterium ulcerans	polyketide synthase	0.0163	0.4555	0.6023
Loa Loa (eye worm)	hypothetical protein	0.0274	0.869	1
Mycobacterium ulcerans	polyketide synthase Pks9	0.0108	0.2495	0.3299
Schistosoma mansoni	methyltransferase-related	0.0049	0.0306	0.0666
Mycobacterium tuberculosis	Probable polyketide synthase Pks8	0.0134	0.3447	0.4329
Mycobacterium tuberculosis	Polyketide synthase Pks12	0.0173	0.4933	0.6376
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD	0.0163	0.4555	0.581
Mycobacterium tuberculosis	Probable polyketide synthase Pks15	0.0066	0.0933	0.0864
Brugia malayi	AMP-binding enzyme family protein	0.0153	0.4155	0.4155
Schistosoma mansoni	thyroid hormone receptor	0.0164	0.4588	1
Mycobacterium ulcerans	fatty acid synthase Fas	0.0051	0.0384	0.0508
Mycobacterium tuberculosis	Polyketide synthetase MbtD (polyketide synthase)	0.005	0.0343	0.0052
Onchocerca volvulus		0.0284	0.9058	0.9285
Brugia malayi	Methyltransferase-like protein 4	0.0049	0.0306	0.0306
Toxoplasma gondii	AMP-binding enzyme domain-containing protein	0.0083	0.1547	0.3136
Chlamydia trachomatis	3-oxoacyl-ACP synthase	0.0041	0	0.5
Wolbachia endosymbiont of Brugia malayi	3-oxoacyl-ACP synthase	0.0041	0	0.5
Mycobacterium ulcerans	thioesterase TesA	0.0136	0.3541	0.4682
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0152	0.4134	0.901
Brugia malayi	Cytochrome P450 family protein	0.0061	0.0745	0.0745
Brugia malayi	Beta-ketoacyl synthase, N-terminal domain containing protein	0.0163	0.4555	0.4555
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA	0.0163	0.4555	0.581
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsD	0.0163	0.4555	0.6023
Trichomonas vaginalis	conserved hypothetical protein	0.0049	0.0306	0.5
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB	0.0131	0.3367	0.4155
Mycobacterium tuberculosis	Phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0163	0.4555	0.5856
Plasmodium vivax	3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative	0.0041	0	0.5
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC	0.0173	0.4933	0.6337
Mycobacterium tuberculosis	Polyketide synthase Pks13	0.0244	0.7562	1
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsA	0.0131	0.3367	0.4452
Trypanosoma cruzi	beta-ketoacyl synthase family protein, putative	0.0041	0	0.5
Mycobacterium ulcerans	thioesterase	0.0136	0.3541	0.4682
Mycobacterium tuberculosis	Probable multifunctional mycocerosic acid synthase membrane-associated Mas	0.0173	0.4933	0.6376
Mycobacterium tuberculosis	Probable polyketide synthase Pks5	0.0158	0.4368	0.5599
Mycobacterium tuberculosis	Probable fatty acid synthase Fas (fatty acid synthetase)	0.0051	0.0384	0.0108
Mycobacterium leprae	PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE	0.0108	0.2495	0.2941
Onchocerca volvulus	Fatty acid synthase homolog	0.0294	0.9436	1
Leishmania major	hypothetical protein, conserved	0.0049	0.0306	1
Giardia lamblia	Methyltransferase like 2	0.0049	0.0306	0.5
Schistosoma mansoni	thyroid hormone receptor	0.0164	0.4588	1
Mycobacterium tuberculosis	Phenyloxazoline synthase MbtB (phenyloxazoline synthetase)	0.0153	0.4155	0.5305
Toxoplasma gondii	beta-ketoacyl synthase, N-terminal domain-containing protein	0.0106	0.2419	0.4903
Mycobacterium tuberculosis	Polyketide synthetase MbtC (polyketide synthase)	0.0056	0.0564	0.0356
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsB	0.0131	0.3367	0.4452
Mycobacterium tuberculosis	Probable polyketide synthase Pks1	0.0117	0.2842	0.3495
Mycobacterium tuberculosis	Polyketide synthase Pks2	0.0158	0.4368	0.5599
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0164	0.4588	1
Loa Loa (eye worm)	acyl carrier protein	0.0075	0.127	0.1462
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0163	0.4555	0.6023
Toxoplasma gondii	type I fatty acid synthase, putative	0.0173	0.4933	1
Toxoplasma gondii	type I fatty acid synthase, putative	0.0116	0.2802	0.5682
Mycobacterium ulcerans	Type I modular polyketide synthase	0.0163	0.4555	0.6023
Loa Loa (eye worm)	cytochrome P450 family protein	0.0061	0.0745	0.0857
Mycobacterium ulcerans	polyketide synthase	0.0173	0.4933	0.6522
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsE	0.0108	0.2495	0.3299
Mycobacterium ulcerans	phenolpthiocerol synthesis type-I polyketide synthase PpsC	0.0173	0.4933	0.6522

Activities

Activity type	Activity value	Assay description	Source	Reference
Potency (functional)	= 4.4668 um	PUBCHEM_BIOASSAY: qHTS for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (binding)	= 10 um	PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]	ChEMBL.	No reference
Potency (functional)	22.3872 uM	PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771]	ChEMBL.	No reference
Potency (functional)	= 39.8107 um	PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory)	ChEMBL.	No reference
Potency (functional)	50.1187 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
Potency (functional)	89.1251 uM	PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391]	ChEMBL.	No reference
Potency (functional)	= 100 um	PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory)	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: CHEMBL1451264

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1321280