Detailed information for compound 177411

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 440.577 | Formula: C29H32N2O2
  • H donors: 2 H acceptors: 1 LogP: 5.63 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=CC[C@]12Cc3c4ccccc4[nH]c3[C@]3([C@]42CCN(C1Cc1c4c(O3)c(cc1)O)C)C)C
  • InChi: 1S/C29H32N2O2/c1-17(2)11-12-28-16-20-19-7-5-6-8-21(19)30-26(20)27(3)29(28)13-14-31(4)23(28)15-18-9-10-22(32)25(33-27)24(18)29/h5-11,23,30,32H,12-16H2,1-4H3/t23?,27-,28-,29-/m0/s1
  • InChiKey: MKCNXIXFBHSWPM-CAQJENOZSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens opioid receptor, kappa 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, mu 1 Starlite/ChEMBL References
Homo sapiens opioid receptor, delta 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

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

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
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0187 0.262 1
Loa Loa (eye worm) thioredoxin reductase 0.0046 0.029 0.1107
Giardia lamblia PHD finger protein 15 0.0028 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0187 0.262 1
Brugia malayi hypothetical protein 0.0099 0.1164 0.4443
Loa Loa (eye worm) hypothetical protein 0.0088 0.0989 0.3777
Loa Loa (eye worm) hypothetical protein 0.0088 0.0989 0.3777
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0187 0.262 0.262
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0099 0.1164 0.4443
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0104 0.1259 0.8342
Brugia malayi hypothetical protein 0.0088 0.0989 0.3777
Brugia malayi conserved hypotetical protein 0.0088 0.0989 0.3777
Schistosoma mansoni coup transcription factor 0.0187 0.262 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.1164 0.4443
Loa Loa (eye worm) glutathione reductase 0.0046 0.029 0.1107
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0187 0.262 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0088 0.0989 0.0989
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0331 0.1263
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0104 0.1259 0.8342
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0088 0.0989 0.3777
Brugia malayi nuclear receptor NHR-67 0.0088 0.0989 0.3777
Schistosoma mansoni nuclear receptor 0.0088 0.0989 0.3777
Loa Loa (eye worm) hypothetical protein 0.0088 0.0989 0.3777
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0088 0.0989 0.0989
Plasmodium vivax thioredoxin reductase, putative 0.0046 0.029 1
Brugia malayi ecdysone receptor 0.0088 0.0989 0.3777
Brugia malayi jmjC domain containing protein 0.0034 0.0098 0.0374
Entamoeba histolytica hypothetical protein 0.0035 0.0109 0.5
Brugia malayi ecdysteroid receptor 0.0187 0.262 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0088 0.0989 0.0989
Echinococcus granulosus nuclear receptor nhr 48 0.0088 0.0989 0.0989
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0088 0.0989 0.3777
Loa Loa (eye worm) steroid hormone receptor 0.0187 0.262 1
Brugia malayi Nuclear hormone receptor-like 1 0.0099 0.1164 0.4443
Echinococcus granulosus ecdysone induced protein 78C 0.0187 0.262 0.262
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0099 0.1164 0.4443
Loa Loa (eye worm) hypothetical protein 0.0187 0.262 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0187 0.262 0.262
Loa Loa (eye worm) hypothetical protein 0.0187 0.262 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0187 0.262 0.262
Echinococcus multilocularis FTZ F1 alpha 0.0187 0.262 0.262
Brugia malayi Nuclear hormone receptor-like 1 0.0099 0.1164 0.4443
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0187 0.262 0.262
Echinococcus granulosus FTZ F1 alpha 0.0187 0.262 0.262
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0092 0.1061 0.1061
Mycobacterium tuberculosis Probable oxidoreductase 0.0116 0.1451 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.1164 0.4443
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0116 0.1451 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0187 0.262 1
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0109 0.0417
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0187 0.262 0.262
Schistosoma mansoni thyroid hormone receptor 0.0187 0.262 1
Brugia malayi nuclear receptor NHR-88 0.0187 0.262 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0088 0.0989 0.0989
Schistosoma mansoni steroid hormone receptor ad4bp 0.0187 0.262 1
Brugia malayi Nuclear hormone receptor E75 0.0088 0.0989 0.3777
Loa Loa (eye worm) hypothetical protein 0.0088 0.0989 0.3777
Loa Loa (eye worm) hypothetical protein 0.0187 0.262 1
Loa Loa (eye worm) DR-78 0.0088 0.0989 0.3777
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0099 0.1164 0.1164
Loa Loa (eye worm) hypothetical protein 0.0088 0.0989 0.3777
Loa Loa (eye worm) hypothetical protein 0.0187 0.262 1
Brugia malayi nuclear receptor NHR-88 0.0088 0.0989 0.3777
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0187 0.262 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0187 0.262 0.262
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0187 0.262 1
Plasmodium falciparum glutathione reductase 0.0046 0.029 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0104 0.1259 0.8342
Brugia malayi hypothetical protein 0.0099 0.1164 0.4443
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0187 0.262 1
Plasmodium falciparum thioredoxin reductase 0.0046 0.029 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0088 0.0989 0.3777
Brugia malayi jmjC domain containing protein 0.0092 0.1061 0.4049
Brugia malayi hypothetical protein 0.0035 0.0109 0.0417
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0187 0.262 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0109 0.0109
Brugia malayi tailless protein 0.0088 0.0989 0.3777
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0187 0.262 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0088 0.0989 0.0989
Echinococcus multilocularis thyroid hormone receptor alpha 0.0187 0.262 0.262
Loa Loa (eye worm) hypothetical protein 0.0048 0.0331 0.1263
Brugia malayi nuclear receptor RXR 0.0099 0.1164 0.4443
Onchocerca volvulus Protein ultraspiracle homolog 0.0187 0.262 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.0989 0.3777
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0187 0.262 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0187 0.262 0.262
Loa Loa (eye worm) hypothetical protein 0.0187 0.262 1
Schistosoma mansoni thyroid hormone receptor 0.0187 0.262 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0187 0.262 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0187 0.262 1
Brugia malayi Steroid receptor seven-up type 2 0.0187 0.262 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0634 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0088 0.0989 0.0989
Onchocerca volvulus 0.0088 0.0989 0.3777
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0088 0.0989 0.0989
Schistosoma mansoni nuclear hormone receptor 0.0088 0.0989 0.3777
Loa Loa (eye worm) hypothetical protein 0.0088 0.0989 0.3777
Schistosoma mansoni nuclear receptor nhr-48 0.0088 0.0989 0.3777
Loa Loa (eye worm) nuclear receptor NHR-67 0.0088 0.0989 0.3777
Brugia malayi nuclear hormone receptor 0.0187 0.262 1
Entamoeba histolytica hypothetical protein 0.0035 0.0109 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0187 0.262 0.262
Echinococcus multilocularis lysine specific demethylase 5A 0.0034 0.0098 0.0098
Schistosoma mansoni jumonji domain containing protein 0.0073 0.0747 0.2851
Loa Loa (eye worm) hypothetical protein 0.0187 0.262 1
Brugia malayi nuclear hormone receptor 0.0088 0.0989 0.3777
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0187 0.262 1
Entamoeba histolytica hypothetical protein 0.0035 0.0109 0.5
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0088 0.0989 0.3777
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0088 0.0989 0.0989
Brugia malayi photoreceptor-specific nuclear receptor 0.0187 0.262 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0187 0.262 0.262
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0187 0.262 0.262
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0088 0.0989 0.3777
Schistosoma mansoni nuclear receptor 0.0088 0.0989 0.3777
Schistosoma mansoni nuclear hormone receptor 0.0088 0.0989 0.3777
Loa Loa (eye worm) hypothetical protein 0.0088 0.0989 0.3777
Trypanosoma brucei trypanothione reductase 0.0046 0.029 0.5
Brugia malayi Nuclear hormone receptor E75 0.0088 0.0989 0.3777
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0079 0.0301
Loa Loa (eye worm) hypothetical protein 0.0088 0.0989 0.3777
Loa Loa (eye worm) hypothetical protein 0.0187 0.262 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0046 0.029 0.029
Loa Loa (eye worm) nuclear hormone receptor 0.0088 0.0989 0.3777
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0187 0.262 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0109 0.0109
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0092 0.1061 0.1061
Echinococcus granulosus jumonji domain containing protein 0.0039 0.0183 0.0183
Brugia malayi steroid hormone receptor 0.0187 0.262 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.1164 0.4443
Onchocerca volvulus Bile acid receptor homolog 0.0187 0.262 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0088 0.0989 0.3777
Echinococcus granulosus thioredoxin glutathione reductase 0.0046 0.029 0.029
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0187 0.262 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0088 0.0989 0.3777
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0187 0.262 1
Plasmodium vivax glutathione reductase, putative 0.0046 0.029 1
Brugia malayi glutathione reductase 0.0046 0.029 0.1107
Loa Loa (eye worm) hypothetical protein 0.0088 0.0989 0.3777
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0099 0.1164 0.1164
Onchocerca volvulus 0.0187 0.262 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0187 0.262 1
Toxoplasma gondii thioredoxin reductase 0.0046 0.029 1
Trypanosoma cruzi trypanothione reductase, putative 0.0046 0.029 0.5
Echinococcus multilocularis jumonji domain containing protein 0.0039 0.0183 0.0183
Brugia malayi Thioredoxin reductase 0.0046 0.029 0.1107
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0187 0.262 0.262
Entamoeba histolytica hypothetical protein 0.0035 0.0109 0.5
Brugia malayi nuclear hormone receptor family member nhr-6 0.0088 0.0989 0.3777
Loa Loa (eye worm) hypothetical protein 0.0088 0.0989 0.3777
Schistosoma mansoni zinc finger protein 0.0088 0.0989 0.3777
Loa Loa (eye worm) hypothetical protein 0.0088 0.0989 0.3777
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0187 0.262 1
Mycobacterium tuberculosis Probable reductase 0.0104 0.1259 0.8342
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0187 0.262 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0104 0.1259 0.8342
Brugia malayi nuclear receptor RXR 0.0088 0.0989 0.3777
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0187 0.262 1
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0104 0.1259 0.8342
Onchocerca volvulus 0.0088 0.0989 0.3777
Schistosoma mansoni nuclear hormone receptor 0.0187 0.262 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0187 0.262 0.262
Schistosoma mansoni RAR-like nuclear receptor 0.0187 0.262 1
Loa Loa (eye worm) hypothetical protein 0.0187 0.262 1
Brugia malayi hypothetical protein 0.0088 0.0989 0.3777
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0187 0.262 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0331 0.1263
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0187 0.262 0.262
Loa Loa (eye worm) hypothetical protein 0.0033 0.0079 0.0301
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0187 0.262 1
Echinococcus granulosus lysine specific demethylase 5A 0.0034 0.0098 0.0098
Echinococcus granulosus thyroid hormone receptor alpha 0.0088 0.0989 0.0989
Loa Loa (eye worm) hypothetical protein 0.0048 0.0333 0.1271
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0098 0.0374
Leishmania major trypanothione reductase 0.0046 0.029 0.5
Loa Loa (eye worm) hypothetical protein 0.0099 0.1164 0.4443
Echinococcus multilocularis nuclear receptor nhr 48 0.0088 0.0989 0.0989
Loa Loa (eye worm) hypothetical protein 0.0099 0.1164 0.4443
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0187 0.262 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0187 0.262 1
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0116 0.1451 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0187 0.262 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0099 0.1164 0.4443
Schistosoma mansoni jumonji/arid domain-containing protein 0.0034 0.0098 0.0374
Brugia malayi orphan nuclear receptor NR2E1 0.0088 0.0989 0.3777
Schistosoma mansoni hypothetical protein 0.0035 0.0109 0.0417
Brugia malayi Nuclear hormone receptor-like 1 0.0187 0.262 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0088 0.0989 0.0989
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0187 0.262 0.262
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0187 0.262 1
Loa Loa (eye worm) hypothetical protein 0.0088 0.0989 0.3777
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0331 0.1263
Loa Loa (eye worm) jmjC domain-containing protein 0.0034 0.0098 0.0374
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0116 0.1451 1
Schistosoma mansoni hypothetical protein 0.0033 0.0079 0.0301
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0187 0.262 1
Schistosoma mansoni retinoic acid receptor RXR 0.0187 0.262 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.0496 0.1895

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 90.1 nM Agonistic activity towards Opioid receptor delta 1 ChEMBL. 12825957
EC50 (functional) = 90.1 nM Agonistic activity towards Opioid receptor delta 1 ChEMBL. 12825957
EC50 (functional) = 945 nM Agonistic activity towards Opioid receptor kappa 1 ChEMBL. 12825957
EC50 (functional) = 945 nM Agonistic activity towards Opioid receptor kappa 1 ChEMBL. 12825957
EC50 (functional) = 1201 nM Effective concentration agonistic activity towards Opioid receptor mu 1 ChEMBL. 12825957
EC50 (functional) = 1201 nM Effective concentration agonistic activity towards Opioid receptor mu 1 ChEMBL. 12825957
Ki (binding) = 4.9 nM Ratio of mu/delta-opioid receptors Binding affinity ChEMBL. 12825957
Ki (binding) = 8.6 nM Ratio of kappa/delta-opioid receptors Binding affinity ChEMBL. 12825957
Ki (binding) = 51.4 nM Binding affinity for human Opioid receptor delta 1 transfected into chinese hamster ovary cells by displacing [3H]-CI-DPDPE radioligand ChEMBL. 12825957
Ki (binding) = 51.4 nM Binding affinity for human Opioid receptor delta 1 transfected into chinese hamster ovary cells by displacing [3H]-CI-DPDPE radioligand ChEMBL. 12825957
Ki (binding) = 254 nM Binding affinity for human Opioid receptor mu 1 transfected into chinese hamster ovary cells by displacing [3H]-DAMGO radioligand ChEMBL. 12825957
Ki (binding) = 254 nM Binding affinity for human Opioid receptor mu 1 transfected into chinese hamster ovary cells by displacing [3H]-DAMGO radioligand ChEMBL. 12825957
Ki (binding) = 440 nM Binding affinity in recombinant human Opioid receptor kappa 1 transfected into chinese hamster ovary cells by displacing [3H]-U-69,593 radioligand ChEMBL. 12825957
Ki (binding) = 440 nM Binding affinity in recombinant human Opioid receptor kappa 1 transfected into chinese hamster ovary cells by displacing [3H]-U-69,593 radioligand ChEMBL. 12825957
Stimulation (functional) = 31 % % stimulation of [35S]-GTP-gammaS, binding of compound in recombinant human Opioid receptor kappa 1 transfected into CHO cells ChEMBL. 12825957
Stimulation (functional) = 31 % % stimulation of [35S]-GTP-gammaS, binding of compound in recombinant human Opioid receptor kappa 1 transfected into CHO cells ChEMBL. 12825957
Stimulation (functional) = 43 % % stimulation of [35S]-GTP-gammaS, binding in recombinant human Opioid receptor delta 1 transfected into CHO cells ChEMBL. 12825957
Stimulation (functional) = 43 % % stimulation of [35S]-GTP-gammaS, binding in recombinant human Opioid receptor delta 1 transfected into CHO cells ChEMBL. 12825957
Stimulation (functional) = 72 % % stimulation of [35S]-GTP-gammaS, binding in recombinant human Opioid receptor mu 1 transfected into CHO cells ChEMBL. 12825957
Stimulation (functional) = 72 % % stimulation of [35S]-GTP-gammaS, binding in recombinant human Opioid receptor mu 1 transfected into CHO cells ChEMBL. 12825957

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.