Detailed information for compound 1707537

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 317.426 | Formula: C16H15NO2S2
  • H donors: 1 H acceptors: 2 LogP: 3.34 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C(c1scc(n1)c1cccs1)(O)C
  • InChi: 1S/C16H15NO2S2/c1-16(18,11-5-7-12(19-2)8-6-11)15-17-13(10-21-15)14-4-3-9-20-14/h3-10,18H,1-2H3
  • InChiKey: JGQASNKGLLORHK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Mycobacterium ulcerans Type I modular polyketide synthase 0.015 0.4361 0.5834
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0159 0.4752 0.6357
Mycobacterium ulcerans polyketide synthase Pks9 0.0099 0.2228 0.2981
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.015 0.4361 0.581
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0597 0.0597
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.015 0.4361 0.4361
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.015 0.4361 0.5834
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1283 0.5
Loa Loa (eye worm) TAR-binding protein 0.0076 0.1283 0.0852
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1283 0.5
Brugia malayi TAR-binding protein 0.0076 0.1283 0.1283
Mycobacterium ulcerans polyketide synthase 0.015 0.4361 0.5834
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0122 0.3214 0.4299
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.012 0.3131 0.4188
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0159 0.4752 0.6357
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0125 0.3311 0.4398
Mycobacterium leprae Polyketide synthase Pks13 0.0224 0.7476 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.015 0.4361 0.581
Onchocerca volvulus 0.026 0.9025 0.9285
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0224 0.7476 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.1592 0.1237
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0099 0.2228 0.2941
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0159 0.4752 0.6337
Mycobacterium ulcerans polyketide synthase 0.0159 0.4752 0.6357
Echinococcus multilocularis tar DNA binding protein 0.0076 0.1283 0.5
Mycobacterium ulcerans thioesterase TesA 0.0125 0.3311 0.443
Onchocerca volvulus Fatty acid synthase homolog 0.027 0.9416 1
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0097 0.2149 0.2574
Mycobacterium ulcerans fatty acid synthase Fas 0.0047 0.0042 0.0056
Brugia malayi RNA binding protein 0.0076 0.1283 0.1283
Mycobacterium leprae Probable polyketide synthase Pks1 0.0159 0.4752 0.6337
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.1283 0.1283
Mycobacterium ulcerans Type I modular polyketide synthase 0.015 0.4361 0.5834
Toxoplasma gondii type I fatty acid synthase, putative 0.0107 0.2547 0.3708
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0224 0.7476 1
Brugia malayi AMP-binding enzyme family protein 0.014 0.3948 0.3948
Loa Loa (eye worm) RNA binding protein 0.0076 0.1283 0.0852
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0061 0.061 0.0817
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0107 0.2588 0.3461
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1283 0.5
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0159 0.4752 0.6337
Loa Loa (eye worm) AMP-binding enzyme family protein 0.014 0.3948 0.4164
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1283 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0159 0.4752 1
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0159 0.4752 0.6357
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1283 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0145 0.4168 0.5576
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0099 0.2228 0.2981
Loa Loa (eye worm) fatty acid synthase 0.0148 0.4277 0.4574
Mycobacterium tuberculosis Probable thioesterase TesA 0.0125 0.3311 0.443
Loa Loa (eye worm) acyl carrier protein 0.0069 0.096 0.045
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.015 0.4361 0.5834
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.012 0.3131 0.4155
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0051 0.0229 0.0306
Mycobacterium ulcerans polyketide synthase Pks13 0.0224 0.7476 1
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0159 0.4752 0.6357
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0145 0.4168 0.5576
Loa Loa (eye worm) hypothetical protein 0.0251 0.8643 1
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.014 0.3948 0.528
Echinococcus granulosus tar DNA binding protein 0.0076 0.1283 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.015 0.4361 0.5834
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0159 0.4752 0.6357
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.1283 0.0852
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0597 0.0597
Mycobacterium ulcerans thioesterase 0.0125 0.3311 0.443
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0085 0.1644 0.2199
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.015 0.4361 0.5834
Mycobacterium ulcerans Type I modular polyketide synthase 0.015 0.4361 0.5834
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.012 0.3131 0.4188
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0047 0.0042 0.0056

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (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.

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