Detailed information for compound 929882

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: Oc1ccc2c3c1O[C@@H]1[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-RVLOQZQWSA-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
Cavia porcellus Kappa opioid receptor Starlite/ChEMBL References
Rattus norvegicus Mu opioid receptor Starlite/ChEMBL References
Rattus norvegicus Delta opioid receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_139759 All targets in OG5_139759
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_139759 All targets in OG5_139759

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Delta opioid receptor   372 aa 386 aa 22.8 %
Schistosoma japonicum Rhodopsin, putative Mu opioid receptor   398 aa 328 aa 23.2 %
Brugia malayi hypothetical protein Kappa opioid receptor   380 aa 319 aa 21.6 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Kappa opioid receptor   380 aa 352 aa 20.2 %
Echinococcus granulosus allatostatin A receptor Delta opioid receptor   372 aa 302 aa 27.8 %
Onchocerca volvulus Phospholipase d-related homolog Kappa opioid receptor   380 aa 326 aa 20.9 %
Onchocerca volvulus Programmed cell death protein 5 homolog Mu opioid receptor   398 aa 323 aa 24.1 %
Onchocerca volvulus Mitogen-activated protein kinase kinase kinase 8 homolog Kappa opioid receptor   380 aa 395 aa 20.3 %
Onchocerca volvulus Kappa opioid receptor   380 aa 310 aa 24.2 %
Onchocerca volvulus Phosphoinositide 3-kinase adapter subunit homolog Kappa opioid receptor   380 aa 323 aa 22.6 %
Brugia malayi hypothetical protein Kappa opioid receptor   380 aa 320 aa 20.6 %
Echinococcus granulosus thyrotropin releasing hormone receptor Delta opioid receptor   372 aa 330 aa 24.5 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Delta opioid receptor   372 aa 366 aa 22.7 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Delta opioid receptor   372 aa 320 aa 25.6 %
Echinococcus multilocularis growth hormone secretagogue receptor type 1 Kappa opioid receptor   380 aa 306 aa 21.2 %
Echinococcus multilocularis allatostatin A receptor Delta opioid receptor   372 aa 302 aa 28.5 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Mu opioid receptor   398 aa 334 aa 23.1 %
Echinococcus granulosus somatostatin receptor Kappa opioid receptor   380 aa 342 aa 19.6 %
Onchocerca volvulus Delta opioid receptor   372 aa 316 aa 26.9 %
Schistosoma mansoni neuropeptide F-like receptor Mu opioid receptor   398 aa 335 aa 20.6 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Delta opioid receptor   372 aa 315 aa 28.6 %
Brugia malayi ORL1-like opioid receptor Delta opioid receptor   372 aa 300 aa 24.7 %
Schistosoma mansoni peptide (allatostatin)-like receptor Delta opioid receptor   372 aa 353 aa 29.2 %
Brugia malayi GnHR receptor homolog Delta opioid receptor   372 aa 313 aa 18.5 %
Schistosoma mansoni rhodopsin-like orphan GPCR Kappa opioid receptor   380 aa 379 aa 22.4 %
Onchocerca volvulus Delta opioid receptor   372 aa 344 aa 22.1 %
Onchocerca volvulus Delta opioid receptor   372 aa 349 aa 22.1 %
Loa Loa (eye worm) neuropeptide F receptor Delta opioid receptor   372 aa 317 aa 23.3 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Mu opioid receptor   398 aa 397 aa 22.7 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Delta opioid receptor   372 aa 330 aa 24.2 %
Onchocerca volvulus Delta opioid receptor   372 aa 353 aa 21.0 %

Obtained from network model

Ranking Plot


Putative Targets List


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

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -7.14 Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]-DADLE ChEMBL. 15743203
Ki (binding) = -6.57 Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]-U-69,593 ChEMBL. 15743203
Ki (binding) = -6.51 Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]-DAMGO ChEMBL. 15743203
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

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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