Detailed information for compound 1848367

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 569.555 | Formula: C26H35NO13
  • H donors: 9 H acceptors: 9 LogP: -1.69 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC[C@H]1OC(N(Cc2ccc(c(c2)O)O)OCc2ccccc2)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O)O)O
  • InChi: 1S/C26H35NO13/c28-10-17-19(32)20(33)23(36)26(39-17)40-24-18(11-29)38-25(22(35)21(24)34)27(37-12-13-4-2-1-3-5-13)9-14-6-7-15(30)16(31)8-14/h1-8,17-26,28-36H,9-12H2/t17-,18-,19+,20+,21-,22-,23-,24-,25?,26+/m1/s1
  • InChiKey: OADLFTHGFHOCPB-AZSYEFFYSA-N  

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 Harvey rat sarcoma viral oncogene homolog Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis rap1 and, putative Get druggable targets OG5_127403 All targets in OG5_127403
Entamoeba histolytica ras-1, putative Get druggable targets OG5_127403 All targets in OG5_127403
Trichomonas vaginalis ras-dva small GTPase, putative Get druggable targets OG5_127403 All targets in OG5_127403
Entamoeba histolytica Ras family GTPase Get druggable targets OG5_127403 All targets in OG5_127403
Brugia malayi Ras protein let-60 Get druggable targets OG5_127403 All targets in OG5_127403
Entamoeba histolytica Ras family GTPase Get druggable targets OG5_127403 All targets in OG5_127403
Brugia malayi Ras-related protein R-Ras2 Get druggable targets OG5_127403 All targets in OG5_127403
Candida albicans RAS family protein capable of functionally substituting for S. cerevisiae RAS1 (YOR101W) Get druggable targets OG5_127403 All targets in OG5_127403
Candida albicans RAS family protein capable of functionally substituting for S. cerevisiae RAS1 (YOR101W) Get druggable targets OG5_127403 All targets in OG5_127403
Echinococcus multilocularis ras gtpase Get druggable targets OG5_127403 All targets in OG5_127403
Schistosoma japonicum ko:K02833 GTPase Hras, putative Get druggable targets OG5_127403 All targets in OG5_127403
Trypanosoma congolense ras-like small GTPase, putative Get druggable targets OG5_127403 All targets in OG5_127403
Trichomonas vaginalis ral, putative Get druggable targets OG5_127403 All targets in OG5_127403
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127403 All targets in OG5_127403
Loa Loa (eye worm) Ras protein let-60 Get druggable targets OG5_127403 All targets in OG5_127403
Trichomonas vaginalis rheb, putative Get druggable targets OG5_127403 All targets in OG5_127403
Echinococcus granulosus ras gtpase Get druggable targets OG5_127403 All targets in OG5_127403
Trichomonas vaginalis dexras1, putative Get druggable targets OG5_127403 All targets in OG5_127403
Trichomonas vaginalis GTP-binding protein rit, putative Get druggable targets OG5_127403 All targets in OG5_127403

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ras-related protein Rab-18 Harvey rat sarcoma viral oncogene homolog 189 aa 177 aa 25.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans polyketide synthase 0.0101 0.4361 0.5834
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0032 0.0042 0.0056
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0098 0.4168 0.5576
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0072 0.2588 0.3461
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0107 0.4752 0.6357
Mycobacterium ulcerans thioesterase 0.0084 0.3311 0.443
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0098 0.4168 0.5576
Toxoplasma gondii type I fatty acid synthase, putative 0.0072 0.2547 0.3708
Brugia malayi Ras-related protein R-Ras2 0.0069 0.2356 0.2356
Trichomonas vaginalis rheb, putative 0.0069 0.2356 0.5
Toxoplasma gondii type I fatty acid synthase, putative 0.0107 0.4752 1
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0107 0.4752 0.6357
Loa Loa (eye worm) Ras protein let-60 0.0069 0.2356 0.1817
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0101 0.4361 0.4361
Mycobacterium ulcerans polyketide synthase 0.0107 0.4752 0.6357
Trichomonas vaginalis dexras1, putative 0.0069 0.2356 0.5
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0067 0.2228 0.2941
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0035 0.0229 0.0306
Trichomonas vaginalis GTP-binding protein rit, putative 0.0069 0.2356 0.5
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0107 0.4752 0.6357
Brugia malayi AMP-binding enzyme family protein 0.0094 0.3948 0.3948
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0101 0.4361 0.581
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0107 0.4752 0.6337
Trichomonas vaginalis rap1 and, putative 0.0069 0.2356 0.5
Onchocerca volvulus Fatty acid synthase homolog 0.0182 0.9416 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0081 0.3131 0.4188
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0107 0.4752 0.6357
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0101 0.4361 0.5834
Mycobacterium ulcerans polyketide synthase Pks9 0.0067 0.2228 0.2981
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0067 0.2228 0.2981
Trichomonas vaginalis ras-dva small GTPase, putative 0.0069 0.2356 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0101 0.4361 0.5834
Echinococcus granulosus ras gtpase 0.0069 0.2356 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0041 0.061 0.0817
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0101 0.4361 0.581
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0107 0.4752 0.6337
Loa Loa (eye worm) hypothetical protein 0.0057 0.1592 0.0823
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0081 0.3131 0.4155
Mycobacterium ulcerans fatty acid synthase Fas 0.0032 0.0042 0.0056
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0057 0.1644 0.2199
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0081 0.3131 0.4188
Brugia malayi Ras protein let-60 0.0069 0.2356 0.2356
Loa Loa (eye worm) fatty acid synthase 0.01 0.4277 0.4318
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0107 0.4752 0.6357
Mycobacterium leprae Polyketide synthase Pks13 0.0151 0.7476 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0101 0.4361 0.5834
Onchocerca volvulus 0.0176 0.9025 0.9285
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0094 0.3948 0.528
Trichomonas vaginalis ral, putative 0.0069 0.2356 0.5
Entamoeba histolytica Ras family GTPase 0.0069 0.2356 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0101 0.4361 0.5834
Loa Loa (eye worm) hypothetical protein 0.0069 0.2356 0.1817
Mycobacterium tuberculosis Probable thioesterase TesA 0.0084 0.3311 0.443
Mycobacterium ulcerans polyketide synthase Pks13 0.0151 0.7476 1
Mycobacterium ulcerans thioesterase TesA 0.0084 0.3311 0.443
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0083 0.3214 0.4299
Mycobacterium leprae Probable polyketide synthase Pks1 0.0107 0.4752 0.6337
Entamoeba histolytica Ras family GTPase 0.0069 0.2356 0.5
Mycobacterium ulcerans Type I modular polyketide synthase 0.0101 0.4361 0.5834
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0065 0.2149 0.2574
Echinococcus multilocularis ras gtpase 0.0069 0.2356 0.5
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0101 0.4361 0.5834
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0151 0.7476 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0101 0.4361 0.5834
Entamoeba histolytica ras-1, putative 0.0069 0.2356 0.5
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0084 0.3311 0.4398
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0151 0.7476 1
Loa Loa (eye worm) hypothetical protein 0.017 0.8643 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0094 0.3948 0.3889

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 100 uM Inhibition of recombinant N-terminal His-tagged H-Ras (unknown origin) expressed in Escherichia coli M15 assessed as inhibition of GEF-mediated nucleotide exchange after 300 secs by luminescence spectrophotometry ChEMBL. No reference
Kd (binding) = 7.8 uM Binding affinity to [15N]-H-Ras (1 to 166) (unknown origin) by NMR spectrometry 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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