Detailed information for compound 420363

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 382.32 | Formula: C20H14O8
  • H donors: 2 H acceptors: 4 LogP: 4.49 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc2c(c1O)cc(o2)c1coc2c1c(O)c(cc2)C(=O)OC
  • InChi: 1S/C20H14O8/c1-25-19(23)9-3-5-13-11(17(9)21)7-15(28-13)12-8-27-14-6-4-10(20(24)26-2)18(22)16(12)14/h3-8,21-22H,1-2H3
  • InChiKey: UECSWCXANXLHRF-UHFFFAOYSA-N  


Substructure search Similarity search

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 leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0054 0.4608 0.6179
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0051 0.4207 0.568
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0051 0.4207 0.568
Toxoplasma gondii type I fatty acid synthase, putative 0.0038 0.2657 0.4063
Mycobacterium ulcerans polyketide synthase Pks13 0.0077 0.7407 1
Mycobacterium ulcerans Type I modular polyketide synthase 0.0051 0.4207 0.5656
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0038 0.2699 0.3644
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0051 0.4207 0.5656
Brugia malayi AMP-binding enzyme family protein 0.0016 0.004 0.004
Mycobacterium ulcerans Type I modular polyketide synthase 0.0051 0.4207 0.5656
Schistosoma mansoni methyltransferase-related 0.0016 0 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0022 0.0667 0.0901
Loa Loa (eye worm) AMP-binding enzyme family protein 0.005 0.4096 0.405
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0035 0.2248 0.2821
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0077 0.7407 1
Mycobacterium leprae Polyketide synthase Pks13 0.0077 0.7407 1
Mycobacterium ulcerans polyketide synthase 0.0054 0.4608 0.6202
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.003 0.1729 0.2335
Onchocerca volvulus 0.0093 0.9312 0.9285
Mycobacterium tuberculosis Polyketide synthetase MbtD (polyketide synthase) 0.0016 0.004 0.0054
Toxoplasma gondii type I fatty acid synthase, putative 0.0054 0.4608 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.1362 0.0443
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0054 0.4608 0.6222
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0051 0.4207 0.563
Mycobacterium leprae Probable polyketide synthase Pks1 0.0054 0.4608 0.6179
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0033 0.2015 0.2638
Brugia malayi AMP-binding enzyme family protein 0.005 0.4096 0.4096
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0054 0.4608 0.6202
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0052 0.4323 0.5836
Mycobacterium ulcerans polyketide synthase 0.0051 0.4207 0.5656
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0051 0.4207 0.4207
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0041 0.3028 0.4088
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0051 0.4207 0.563
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0054 0.4608 0.6179
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.005 0.4096 0.553
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.004 0.2942 0.394
Loa Loa (eye worm) fatty acid synthase 0.0053 0.4435 0.4497
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0077 0.7407 1
Mycobacterium ulcerans thioesterase 0.0045 0.3442 0.4619
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0033 0.2015 0.2681
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0051 0.4207 0.568
Giardia lamblia Methyltransferase like 2 0.0016 0 0.5
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0017 0.0083 0.0112
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0054 0.4608 0.6222
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0045 0.3442 0.4587
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0054 0.4608 0.6222
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.004 0.2942 0.394
Mycobacterium ulcerans polyketide synthase Pks9 0.0033 0.2015 0.2681
Mycobacterium ulcerans Type I modular polyketide synthase 0.0051 0.4207 0.5656
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.004 0.2942 0.3904
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0054 0.4608 0.6202
Loa Loa (eye worm) hypothetical protein 0.0087 0.8606 1
Trichomonas vaginalis conserved hypothetical protein 0.0016 0 0.5
Mycobacterium tuberculosis Probable thioesterase TesA 0.0045 0.3442 0.4648
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0052 0.4323 0.5836
Mycobacterium ulcerans fatty acid synthase Fas 0.0017 0.0083 0.0059
Leishmania major hypothetical protein, conserved 0.0016 0 0.5
Onchocerca volvulus Fatty acid synthase homolog 0.0096 0.9714 1
Mycobacterium ulcerans thioesterase TesA 0.0045 0.3442 0.4619

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 55.5 % Inhibition of PTP1B at 100 uM ChEMBL. 17095232
Inhibition (binding) = 55.5 % Inhibition of PTP1B at 100 uM ChEMBL. 17095232

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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