Detailed information for compound 1332716

Basic information

Technical information
  • TDR Targets ID: 1332716
  • Name: SMR000261839
  • MW: 462.276 | Formula: C17H12Cl2F3N5OS
  • H donors: 1 H acceptors: 4 LogP: 4.24 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ncc(cc1Cl)C(F)(F)F)CSc1nnc(n1C)c1ccc(cc1)Cl
  • InChi: 1S/C17H12Cl2F3N5OS/c1-27-15(9-2-4-11(18)5-3-9)25-26-16(27)29-8-13(28)24-14-12(19)6-10(7-23-14)17(20,21)22/h2-7H,8H2,1H3,(H,23,24,28)
  • InChiKey: CATAEANAAYNSTE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • T5258793
  • MLS000394425

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens fatty acid synthase Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Short-chain dehydrogenase/reductase SDR, related Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) acyl carrier protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum Soraphen polyketide synthase A, related Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium tuberculosis Polyketide synthase Pks2 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium leprae PROBABLE POLYKETIDE BETA-KETOACYL SYNTHASE PKS4 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsE Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks7 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks4 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks8 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Toxoplasma gondii type I fatty acid synthase, putative Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Fatty acid synthase homolog Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide beta-ketoacyl synthase Pks3 Get druggable targets OG5_126633 All targets in OG5_126633
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks13 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans Type I modular polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks1 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA Get druggable targets OG5_126633 All targets in OG5_126633
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126633 All targets in OG5_126633
Neospora caninum KR domain domain-containing protein, putative Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Polyketide synthase Pks12 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii type I fatty acid synthase Get druggable targets OG5_126633 All targets in OG5_126633
Toxoplasma gondii AMP-binding enzyme domain-containing protein Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks15 Get druggable targets OG5_126633 All targets in OG5_126633
Onchocerca volvulus Get druggable targets OG5_126633 All targets in OG5_126633
Cryptosporidium parvum polyketide synthase Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks9 Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB Get druggable targets OG5_126633 All targets in OG5_126633
Mycobacterium tuberculosis Probable polyketide synthase Pks5 Get druggable targets OG5_126633 All targets in OG5_126633
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 Get druggable targets OG5_126633 All targets in OG5_126633
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0051 0.2411 0.2277
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.1326 0.6357
Schistosoma mansoni hypothetical protein 0.0019 0.0573 0.2364
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.003 0.1216 0.1216
Loa Loa (eye worm) hypothetical protein 0.0019 0.0573 0.0407
Brugia malayi nuclear receptor NHR-88 0.0012 0.0173 0.0173
Mycobacterium ulcerans thioesterase 0.0025 0.0924 0.443
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.1216 0.5834
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.1216 0.5834
Echinococcus multilocularis muscleblind protein 1 0.018 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.0873 0.4188
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2977 0.2977
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0173 0.0173
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.002 0.0599 0.2574
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0173 0.0173
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0573 0.0407
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.003 0.1216 0.5834
Brugia malayi nuclear hormone receptor 0.0012 0.0173 0.0173
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0024 0.0873 0.4155
Toxoplasma gondii type I fatty acid synthase, putative 0.0032 0.1326 1
Loa Loa (eye worm) acyl carrier protein 0.0014 0.0268 0.0096
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0025 0.0924 0.4398
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0045 0.2085 1
Schistosoma mansoni hypothetical protein 0.0019 0.0573 0.2364
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0173 0.0173
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0573 0.0573
Loa Loa (eye worm) hypothetical protein 0.0017 0.0444 0.0276
Mycobacterium ulcerans fatty acid synthase Fas 0.0009 0.0012 0.0056
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0024 0.0873 0.4188
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.002 0.0621 0.2981
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0173 0.0173
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0032 0.1326 0.6357
Brugia malayi ecdysteroid receptor 0.0012 0.0173 0.0173
Loa Loa (eye worm) hypothetical protein 0.0041 0.1864 0.1721
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0573 0.0573
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0032 0.1326 0.6337
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0009 0.0012 0.0056
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0173 0.0173
Mycobacterium ulcerans Type I modular polyketide synthase 0.003 0.1216 0.5834
Echinococcus granulosus GPCR family 2 0.0019 0.0573 0.0407
Loa Loa (eye worm) fatty acid synthase 0.003 0.1193 0.1038
Loa Loa (eye worm) hypothetical protein 0.006 0.2977 0.2854
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0573 0.0407
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0173 0.0173
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0173 0.0173
Mycobacterium ulcerans polyketide synthase Pks13 0.0045 0.2085 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0021 0.071 0.3708
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0032 0.1326 0.6337
Mycobacterium leprae Probable polyketide synthase Pks1 0.0032 0.1326 0.6337
Echinococcus multilocularis muscleblind protein 0.018 1 1
Schistosoma mansoni hypothetical protein 0.0041 0.1864 1
Onchocerca volvulus Fatty acid synthase homolog 0.0054 0.2626 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0573 0.0407
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0025 0.0896 0.4299
Mycobacterium leprae Polyketide synthase Pks13 0.0045 0.2085 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0028 0.1101 0.528
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0173 0.0173
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2977 0.2854
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.1216 0.5834
Mycobacterium tuberculosis Probable thioesterase TesA 0.0025 0.0924 0.443
Brugia malayi AMP-binding enzyme family protein 0.0028 0.1101 0.1101
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0173 0.0173
Schistosoma mansoni hypothetical protein 0.0019 0.0573 0.2364
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0017 0.0459 0.2199
Mycobacterium ulcerans polyketide synthase Pks9 0.002 0.0621 0.2981
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0029 0.1163 0.5576
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0173 0.0173
Mycobacterium ulcerans polyketide synthase 0.0032 0.1326 0.6357
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2977 0.2977
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0173 0.0173
Echinococcus multilocularis GPCR, family 2 0.0019 0.0573 0.0407
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0573 0.0407
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0173 0.0173
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0032 0.1326 0.6357
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0173 0.0173
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1864 0.1864
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.003 0.1216 0.581
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0022 0.0722 0.3461
Brugia malayi steroid hormone receptor 0.0012 0.0173 0.0173
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0057 0.2789 0.2789
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0045 0.2085 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0029 0.1163 0.5576
Onchocerca volvulus 0.0028 0.1101 0.3783
Mycobacterium ulcerans thioesterase TesA 0.0025 0.0924 0.443
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.001 0.0064 0.0306
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0032 0.1326 0.6357
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0573 0.0407
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.003 0.1216 0.5834
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0032 0.1326 0.6357
Schistosoma mansoni hypothetical protein 0.0019 0.0573 0.2364
Echinococcus granulosus muscleblind protein 0.018 1 1
Onchocerca volvulus 0.0052 0.2517 0.9555
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.002 0.0621 0.2941
Mycobacterium ulcerans polyketide synthase 0.003 0.1216 0.5834
Loa Loa (eye worm) hypothetical protein 0.018 1 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.003 0.1216 0.581
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0173 0.0173
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0012 0.017 0.0817
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0173 0.0173
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0173 0.0173
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.003 0.1216 0.5834
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0028 0.1101 0.0944

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 195 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)] ChEMBL. No reference
IC50 (functional) 0.551 uM PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of the thioesterase domain of fatty acid synthase via a fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 0.572 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.0517 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS of GLP-1 Receptor Agonists. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 14.1254 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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.

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