Detailed information for compound 1827006

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.326 | Formula: C15H24INO2S
  • H donors: 0 H acceptors: 2 LogP: 2.86 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)CS(=O)(=O)CC[N+]1(C)CCCC1.[I-]
  • InChi: 1S/C15H24NO2S.HI/c1-14-5-7-15(8-6-14)13-19(17,18)12-11-16(2)9-3-4-10-16;/h5-8H,3-4,9-13H2,1-2H3;1H/q+1;/p-1
  • InChiKey: RTKYQLATMAOEDH-UHFFFAOYSA-M  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0414 0.207 0.2788
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0426 0.2193 0.273
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0961 0.7424 1
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0206 0.0043 0.0058
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0637 0.4253 0.5729
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0961 0.7424 1
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0516 0.3075 0.4142
Mycobacterium leprae Polyketide synthase Pks13 0.0961 0.7424 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0614 0.4028 0.3993
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0677 0.4645 0.6257
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0636 0.4246 0.5719
Mycobacterium ulcerans thioesterase 0.0548 0.3379 0.4551
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0677 0.4645 0.6257
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0614 0.4028 0.5426
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0636 0.4246 0.5719
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0636 0.4246 0.4246
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0548 0.3379 0.452
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0508 0.2991 0.4028
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0414 0.207 0.2746
Mycobacterium ulcerans fatty acid synthase Fas 0.0206 0.0043 0.0058
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0636 0.4246 0.5694
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0637 0.4253 0.5729
Brugia malayi AMP-binding enzyme family protein 0.0614 0.4028 0.4028
Toxoplasma gondii type I fatty acid synthase, putative 0.0468 0.2599 0.3933
Mycobacterium ulcerans Type I modular polyketide synthase 0.0636 0.4246 0.5719
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0677 0.4645 0.6235
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0205 0.0029 0.0039
Toxoplasma gondii type I fatty acid synthase, putative 0.0677 0.4645 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0636 0.4246 0.5719
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0472 0.264 0.3556
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0677 0.4645 0.6257
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0636 0.4246 0.5719
Mycobacterium ulcerans polyketide synthase Pks13 0.0961 0.7424 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0677 0.4645 0.6235
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0636 0.4246 0.5694
Loa Loa (eye worm) hypothetical protein 0.1083 0.8615 1
Mycobacterium leprae Probable polyketide synthase Pks1 0.0677 0.4645 0.6235
Mycobacterium ulcerans thioesterase TesA 0.0548 0.3379 0.4551
Mycobacterium ulcerans polyketide synthase Pks9 0.0414 0.207 0.2788
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0636 0.4246 0.5719
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0508 0.2991 0.3993
Mycobacterium ulcerans Type I modular polyketide synthase 0.0636 0.4246 0.5719
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0508 0.2991 0.4028
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0677 0.4645 0.6257
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0677 0.4645 0.6257
Mycobacterium ulcerans polyketide synthase 0.0636 0.4246 0.5719
Mycobacterium tuberculosis Probable thioesterase TesA 0.0548 0.3379 0.4551
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0266 0.0623 0.0839
Loa Loa (eye worm) hypothetical protein 0.0347 0.142 0.0578
Onchocerca volvulus Fatty acid synthase homolog 0.1184 0.9608 1
Onchocerca volvulus 0.1144 0.9209 0.9285
Loa Loa (eye worm) fatty acid synthase 0.0648 0.4365 0.4434
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0374 0.1678 0.226
Mycobacterium ulcerans polyketide synthase 0.0677 0.4645 0.6257

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of TLR4 in BALB/c mouse BMDM assessed as downregulation of LPS-stimulated IL-12p40 level at 5 ug/ml preincubated for 18 hrs followed by LPS challenge measured after 24 hrs by ELISA relative to control ChEMBL. 24228757
Inhibition (binding) Inhibition of TLR2/6 in BALB/c mouse BMDM assessed as downregulation of BLP-stimulated IL-12p40 level at 5 ug/ml preincubated for 18 hrs followed by BLP challenge measured after 24 hrs by ELISA relative to control ChEMBL. 24228757
Inhibition (binding) Inhibition of TLR2/6 in BALB/c mouse BMDM assessed as downregulation of BLP-stimulated IL-6 level at 5 ug/ml preincubated for 18 hrs followed by BLP challenge measured after 24 hrs by ELISA relative to control ChEMBL. 24228757
Inhibition (binding) Inhibition of TLR9 in BALB/c mouse BMDM assessed as downregulation of CpG-stimulated IL-12p40 level at 5 ug/ml preincubated for 18 hrs followed by CpG challenge measured after 24 hrs by ELISA relative to control ChEMBL. 24228757
Inhibition (binding) Inhibition of TLR4 in BALB/c mouse BMDM assessed as downregulation of LPS-stimulated IL-6 level at 5 ug/ml preincubated for 18 hrs followed by LPS challenge measured after 24 hrs by ELISA relative to control ChEMBL. 24228757

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

1 literature reference was collected for this gene.

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