Detailed information for compound 159628

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 631.715 | Formula: C35H41N3O8
  • H donors: 3 H acceptors: 3 LogP: 3.35 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO[C@@H]1[C@@H](OC(=O)c2ccc([nH]2)C)[C@@H](O)[C@@H](OC1(C)C)Oc1ccc2c(c1C)oc(=O)cc2CN1CCNC(C1)c1ccccc1
  • InChi: 1S/C35H41N3O8/c1-20-11-13-25(37-20)33(41)45-31-29(40)34(46-35(3,4)32(31)42-5)43-27-14-12-24-23(17-28(39)44-30(24)21(27)2)18-38-16-15-36-26(19-38)22-9-7-6-8-10-22/h6-14,17,26,29,31-32,34,36-37,40H,15-16,18-19H2,1-5H3/t26?,29-,31+,32-,34-/m1/s1
  • InChiKey: UPDCHCAKGDBYFE-LWPRBVRPSA-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
Loa Loa (eye worm) cytochrome P450 family protein 0.0056 0.0677 0.0781
Treponema pallidum phosphoribosylpyrophosphate synthetase 0.0091 0.1482 0.5
Schistosoma mansoni orotidine 5'-phosphate decarboxylase 0.0091 0.1482 0.1784
Trypanosoma cruzi Adenine phosphoribosyltransferase, putative 0.0091 0.1482 0.1782
Mycobacterium leprae Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho 0.0298 0.6218 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0389 0.8303 1
Schistosoma mansoni lozenge 0.0051 0.056 0.0674
Trypanosoma cruzi Adenine phosphoribosyltransferase, putative 0.0091 0.1482 0.1782
Brugia malayi Cytochrome P450 family protein 0.0056 0.0677 0.0781
Mycobacterium ulcerans hypoxanthine-guanine phosphoribosyltransferase Hpt 0.0389 0.8303 1
Brugia malayi hypothetical protein 0.0405 0.8672 1
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0091 0.1482 0.1784
Brugia malayi RNA, U transporter 1 0.0075 0.1113 0.1284
Onchocerca volvulus 0.0389 0.8303 0.9487
Brugia malayi Phosphoribosyl transferase domain containing protein 0.0389 0.8303 0.9575
Toxoplasma gondii orotate phosphoribosyltransferase 0.0091 0.1482 0.1784
Leishmania major adenine phosphoribosyltransferase 0.0091 0.1482 0.1782
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0091 0.1482 0.1784
Trypanosoma brucei Adenine phosphoribosyltransferase, putative 0.0091 0.1482 0.1784
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0389 0.8303 0.8303
Schistosoma mansoni hypothetical protein 0.0281 0.5843 0.7036
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0281 0.5843 0.6737
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0389 0.8303 1
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0091 0.1482 0.1784
Schistosoma mansoni uracil phosphoribosyltransferase 0.0091 0.1482 0.1784
Treponema pallidum adenine phosphoribosyltransferase 0.0091 0.1482 0.5
Wolbachia endosymbiont of Brugia malayi orotate phosphoribosyltransferase 0.0091 0.1482 0.5
Trypanosoma cruzi Adenine phosphoribosyltransferase, putative 0.0091 0.1482 0.1782
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase, putative 0.0389 0.8303 1
Plasmodium vivax hypoxanthine-guanine phosphoribosyltransferase, putative 0.0389 0.8303 1
Mycobacterium ulcerans bifunctional pyrimidine regulatory protein PyrR/uracil phosphoribosyltransferase 0.0091 0.1482 0.1782
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0046 0.044 0.0508
Mycobacterium ulcerans amidophosphoribosyltransferase 0.0091 0.1482 0.1782
Plasmodium falciparum orotate phosphoribosyltransferase 0.0091 0.1482 0.1784
Brugia malayi orotate phosphoribosyltransferase family protein 0.0091 0.1482 0.1708
Mycobacterium ulcerans hypothetical protein 0.0091 0.1482 0.1782
Brugia malayi Calcitonin receptor-like protein seb-1 0.0046 0.044 0.0508
Loa Loa (eye worm) adenine phosphoribosyltransferase 0.0091 0.1482 0.1708
Onchocerca volvulus 0.0405 0.8672 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.0003 0.0003
Leishmania major xanthine phosphoribosyltransferase 0.0389 0.8303 1
Wolbachia endosymbiont of Brugia malayi amidophosphoribosyltransferase 0.0091 0.1482 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0046 0.044 0.0508
Mycobacterium tuberculosis Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor 0.0298 0.6218 1
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0389 0.8303 0.8303
Mycobacterium ulcerans adenine phosphoribosyltransferase 0.0091 0.1482 0.1782
Echinococcus granulosus snurportin 1 0.0281 0.5843 0.5843
Trypanosoma cruzi Adenine phosphoribosyltransferase, putative 0.0091 0.1482 0.1782
Echinococcus multilocularis Protein lozenge 0.0051 0.056 0.056
Echinococcus multilocularis neuropeptide s receptor 0.0463 1 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.011 0.0127
Leishmania major orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative,OMPDCase-OPRTase, putative 0.0091 0.1482 0.1782
Loa Loa (eye worm) hypothetical protein 0.0405 0.8672 1
Echinococcus granulosus neuropeptide receptor A26 0.0463 1 1
Plasmodium vivax orotate phosphoribosyltransferase, putative 0.0091 0.1482 0.1784
Echinococcus granulosus adenine phosphoribosyltransferase 0.0091 0.1482 0.1482
Echinococcus multilocularis adenine phosphoribosyltransferase 0.0091 0.1482 0.1482
Trichomonas vaginalis hypoxanthine-guanine phosphoribosyltransferase, putative 0.0389 0.8303 1
Brugia malayi Cytochrome P450 family protein 0.0026 0.0003 0.0003
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0389 0.8303 1
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0389 0.8303 0.8303
Brugia malayi Cytochrome P450 family protein 0.0026 0.0003 0.0003
Loa Loa (eye worm) cytochrome P450 family protein 0.0026 0.0003 0.0003
Loa Loa (eye worm) orotate phosphoribosyltransferase 0.0091 0.1482 0.1708
Echinococcus multilocularis uridine 5' monophosphate synthase 0.0091 0.1482 0.1482
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0091 0.1482 0.1782
Schistosoma mansoni hypothetical protein 0.0031 0.011 0.0132
Toxoplasma gondii hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT 0.0389 0.8303 1
Trypanosoma brucei orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0091 0.1482 0.1784
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0389 0.8303 0.8303
Echinococcus multilocularis snurportin 1 0.0281 0.5843 0.5843
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0389 0.8303 1
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0389 0.8303 1
Giardia lamblia Guanine phosphoribosyltransferase 0.0389 0.8303 1
Echinococcus granulosus uridine 5' monophosphate synthase 0.0091 0.1482 0.1482
Loa Loa (eye worm) hypothetical protein 0.0046 0.044 0.0508
Trypanosoma brucei Adenine phosphoribosyltransferase, putative 0.0091 0.1482 0.1784
Loa Loa (eye worm) runx1 0.0051 0.056 0.0645
Plasmodium falciparum hypoxanthine-guanine phosphoribosyltransferase 0.0389 0.8303 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0389 0.8303 1
Brugia malayi Adenine phosphoribosyltransferase 0.0091 0.1482 0.1708
Leishmania major hypoxanthine-guanine phosphoribosyltransferase 0.0389 0.8303 1
Echinococcus multilocularis neuropeptide receptor A26 0.0463 1 1
Schistosoma mansoni Adenine phosphoribosyltransferase 0.0091 0.1482 0.1784
Trypanosoma cruzi orotidine-5-phosphate decarboxylase/orotate phosphoribosyltransferase, putative 0.0091 0.1482 0.1782
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0389 0.8303 1
Trypanosoma brucei cytochrome P450, putative 0.0026 0.0003 0.0003
Mycobacterium ulcerans orotate phosphoribosyltransferase 0.0091 0.1482 0.1782
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0389 0.8303 1
Treponema pallidum hypothetical protein 0.0091 0.1482 0.5
Loa Loa (eye worm) CYP4Cod1 0.0026 0.0003 0.0003
Loa Loa (eye worm) hypothetical protein 0.0405 0.8672 1
Brugia malayi latrophilin 2 splice variant baaae 0.0031 0.011 0.0127

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 1.2 ug ml-1 In vitro antibacterial activity against S. aureus 011HT3 ChEMBL. 10522710
MIC (functional) = 1.2 ug ml-1 In vitro antibacterial activity against S. epidermidis 012GO39 OxaTei-R ChEMBL. 10522710
MIC (functional) = 2.5 ug ml-1 In vitro antibacterial activity against S. pyogenes O2A1UC1 ChEMBL. 10522710
MIC (functional) = 5 ug ml-1 In vitro antibacterial activity against S. aureus 011GO76 OfloOxaEry-R ChEMBL. 10522710
MIC (functional) = 10 ug ml-1 In vitro antibacterial activity against S. aureus 011HT1 Nov-R ChEMBL. 10522710
MIC (functional) = 10 ug ml-1 In vitro antibacterial activity against E. faecium 02D31P2 VanTeiEry-R ChEMBL. 10522710
Ratio (binding) = 0.28 In vitro inhibition of supercoiling activity of E. coli DNA gyrase as the ratio of IC50 of Novobiocin and IC50 of compound ChEMBL. 10522710
Ratio (binding) = 0.28 In vitro inhibition of supercoiling activity of E. coli DNA gyrase as the ratio of IC50 of Novobiocin and IC50 of compound ChEMBL. 10522710

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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