Detailed information for compound 1321280

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

Hover on a compound node to display the structore

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
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

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

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

Obtained from network model

Ranking Plot


Putative Targets List


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

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

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.