Detailed information for compound 208399

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 502.603 | Formula: C33H30N2O3
  • H donors: 2 H acceptors: 3 LogP: 5.08 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1ccc2c3c1OC1[C@@]43CCN([C@@H](C2)[C@]4(O)Cc2c1nc1ccccc1c2c1ccccc1)CC1CC1
  • InChi: 1S/C33H30N2O3/c36-25-13-12-21-16-26-33(37)17-23-27(20-6-2-1-3-7-20)22-8-4-5-9-24(22)34-29(23)31-32(33,28(21)30(25)38-31)14-15-35(26)18-19-10-11-19/h1-9,12-13,19,26,31,36-37H,10-11,14-18H2/t26-,31?,32+,33-/m1/s1
  • InChiKey: RGTDBBNDZCCUAV-HYXRUMHWSA-N  

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
Entamoeba histolytica aldose reductase, putative 0.0343 0.2548 0.5
Toxoplasma gondii hypoxanthine-xanthine-guanine phosphoribosyl transferase HXGPRT 0.0483 0.6135 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0483 0.6135 1
Echinococcus granulosus aldo keto reductase 0.0343 0.2548 0.2548
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0343 0.2548 0.2548
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0483 0.6135 1
Echinococcus multilocularis aldo keto reductase 0.0343 0.2548 0.2548
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0343 0.2548 0.2548
Mycobacterium tuberculosis Hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (imp pyrophosphor 0.037 0.3236 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0343 0.2548 0.2548
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0343 0.2548 0.2548
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0483 0.6135 0.6135
Plasmodium falciparum hypoxanthine-guanine phosphoribosyltransferase 0.0483 0.6135 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0343 0.2548 0.2548
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase, putative 0.0483 0.6135 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0343 0.2548 0.7876
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0343 0.2548 0.2548
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0343 0.2548 0.2548
Echinococcus multilocularis aldo keto reductase 0.0343 0.2548 0.2548
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0343 0.2548 0.2548
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0483 0.6135 0.6135
Loa Loa (eye worm) hypothetical protein 0.0343 0.2548 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0343 0.2548 0.2548
Echinococcus granulosus aldo keto reductase 0.0343 0.2548 0.2548
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0343 0.2548 0.2548
Echinococcus multilocularis aldo keto reductase 0.0343 0.2548 0.2548
Echinococcus granulosus hypothetical protein 0.0343 0.2548 0.2548
Trichomonas vaginalis hypoxanthine-guanine phosphoribosyltransferase, putative 0.0483 0.6135 1
Leishmania major xanthine phosphoribosyltransferase 0.0483 0.6135 1
Loa Loa (eye worm) oxidoreductase 0.0343 0.2548 0.5
Loa Loa (eye worm) oxidoreductase 0.0343 0.2548 0.5
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0483 0.6135 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0343 0.2548 0.2548
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0343 0.2548 0.2548
Onchocerca volvulus 0.0483 0.6135 1
Loa Loa (eye worm) oxidoreductase 0.0343 0.2548 0.5
Leishmania major hypoxanthine-guanine phosphoribosyltransferase 0.0483 0.6135 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0343 0.2548 0.2548
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0343 0.2548 0.2548
Echinococcus granulosus hypoxanthine guanine phosphoribosyltransferase 0.0483 0.6135 0.6135
Echinococcus multilocularis hypoxanthine guanine phosphoribosyltransferase 0.0483 0.6135 0.6135
Brugia malayi Phosphoribosyl transferase domain containing protein 0.0483 0.6135 1
Schistosoma mansoni hypoxanthine-guanine phosphoribosyltransferase 0.0483 0.6135 1
Entamoeba histolytica aldose reductase, putative 0.0343 0.2548 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0343 0.2548 0.2548
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0634 1 1
Mycobacterium ulcerans hypoxanthine-guanine phosphoribosyltransferase Hpt 0.0483 0.6135 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0343 0.2548 0.2548
Plasmodium vivax hypoxanthine-guanine phosphoribosyltransferase, putative 0.0483 0.6135 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0343 0.2548 0.2548
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0343 0.2548 0.2548
Echinococcus multilocularis aldo keto reductase 0.0343 0.2548 0.2548
Entamoeba histolytica aldose reductase, putative 0.0343 0.2548 0.5
Giardia lamblia Guanine phosphoribosyltransferase 0.0483 0.6135 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0343 0.2548 0.2548
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0483 0.6135 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0343 0.2548 0.2548
Trypanosoma brucei hypoxanthine-guanine phosphoribosyltransferase 0.0483 0.6135 1
Mycobacterium leprae Probable hypoxanthine-guanine phosphoribosyltransferase Hpt (HGPRT) (HGPRTase) (hypoxanthine phosphoribosyltransferase) (IMP pho 0.037 0.3236 1
Loa Loa (eye worm) oxidoreductase 0.0343 0.2548 0.5
Loa Loa (eye worm) oxidoreductase 0.0343 0.2548 0.5
Echinococcus granulosus aldo keto reductase 0.0343 0.2548 0.2548
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0483 0.6135 1
Trypanosoma cruzi hypoxanthine-guanine phosphoribosyltransferase, putative 0.0483 0.6135 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 73 nM Binding affinity for Opioid receptor delta 1 was determined by inhibition of binding of [3H]-DADLE (1.3-2.0 nM) to rat brain membranes ChEMBL. 10479286
Ki (binding) = 272 nM Binding affinity for Opioid receptor kappa 1 was determined by inhibition of binding of [3H]U69,593 (1.2-2.2 nM) to guinea pig brain membranes ChEMBL. 10479286
Ki (binding) = 308 nM Binding affinity for Opioid receptor mu 1 was determined by inhibition of binding of [3H]-DAMGO (1.4-3 nM) to rat brain membranes ChEMBL. 10479286
Selectivity ratio (binding) = 3.7 Selectivity ratio of binding affinity towards kappa of guinea pig brain membrane to delta receptors of rat brain membranes ChEMBL. 10479286
Selectivity ratio (binding) = 4.2 Selectivity ratio of binding affinity towards mu to delta receptors of rat brain membranes ChEMBL. 10479286

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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