Detailed information for compound 926473

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 396.953 | Formula: C24H29ClN2O
  • H donors: 1 H acceptors: 0 LogP: 5.02 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN([C@@]1(CC[C@@]2(CC1)OCCc1c2[nH]c2c1cccc2)c1ccccc1)C.Cl
  • InChi: 1S/C24H28N2O.ClH/c1-26(2)23(18-8-4-3-5-9-18)13-15-24(16-14-23)22-20(12-17-27-24)19-10-6-7-11-21(19)25-22;/h3-11,25H,12-17H2,1-2H3;1H/t23-,24+;
  • InChiKey: YXTDUJJMGWZGOC-HQPOOZHGSA-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 opioid receptor, mu 1 Starlite/ChEMBL References

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
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0324 0.1313 0.3531
Loa Loa (eye worm) hypothetical protein 0.054 0.2937 0.2937
Loa Loa (eye worm) hypothetical protein 0.0324 0.1313 0.1313
Loa Loa (eye worm) hypothetical protein 0.0324 0.1313 0.1313
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0324 0.1313 0.1313
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0324 0.1313 0.1313
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.054 0.2937 0.7897
Onchocerca volvulus 0.1478 1 1
Loa Loa (eye worm) hypothetical protein 0.0507 0.2692 0.2692
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0324 0.1313 0.3531
Brugia malayi Cation transporter family protein 0.0324 0.1313 0.1313
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0324 0.1313 0.3531
Loa Loa (eye worm) hypothetical protein 0.1478 1 1
Loa Loa (eye worm) hypothetical protein 0.0324 0.1313 0.1313
Onchocerca volvulus Putative nachr subunit 0.054 0.2937 0.2937
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0324 0.1313 0.1313
Loa Loa (eye worm) hypothetical protein 0.0175 0.0189 0.0189
Loa Loa (eye worm) hypothetical protein 0.0507 0.2692 0.2692
Echinococcus granulosus glycine receptor subunit alpha 1 0.0324 0.1313 0.3531
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0644 0.372 1
Schistosoma mansoni nAChR subunit 0.0324 0.1313 0.1313
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0324 0.1313 0.1313
Echinococcus multilocularis glycine receptor subunit beta 0.0324 0.1313 0.3531
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0324 0.1313 0.1313
Loa Loa (eye worm) acetylcholinesterase 1 0.0507 0.2692 0.2692
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0507 0.2692 0.2692
Onchocerca volvulus 0.0324 0.1313 0.1313
Loa Loa (eye worm) hypothetical protein 0.0175 0.0189 0.0189
Loa Loa (eye worm) hypothetical protein 0.0324 0.1313 0.1313
Loa Loa (eye worm) hypothetical protein 0.0324 0.1313 0.1313
Loa Loa (eye worm) hypothetical protein 0.1329 0.8875 0.8875
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0324 0.1313 0.3531
Echinococcus multilocularis acetylcholinesterase 0.0507 0.2692 0.7238
Loa Loa (eye worm) hypothetical protein 0.0175 0.0189 0.0189
Loa Loa (eye worm) LGC-31 protein 0.0324 0.1313 0.1313
Loa Loa (eye worm) hypothetical protein 0.0324 0.1313 0.1313
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0324 0.1313 0.1313
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0324 0.1313 0.1313
Schistosoma mansoni nAChR subunit 0.0324 0.1313 0.1313
Echinococcus granulosus glycine receptor subunit alpha 1 0.0324 0.1313 0.3531
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0324 0.1313 0.1313
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0324 0.1313 0.1313
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.1478 1 1
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0324 0.1313 0.1313
Echinococcus granulosus tm gpcr rhodopsin 0.0644 0.372 1
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0324 0.1313 0.1313
Echinococcus granulosus nAChR subunit 0.0324 0.1313 0.3531
Echinococcus multilocularis nAChR subunit 0.0324 0.1313 0.3531
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0175 0.0189 0.0189
Loa Loa (eye worm) hypothetical protein 0.0324 0.1313 0.1313
Schistosoma mansoni nAChR subunit 0.0324 0.1313 0.1313
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0324 0.1313 0.3531
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0324 0.1313 0.3531
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0324 0.1313 0.1313
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0324 0.1313 0.3531
Echinococcus granulosus glycine receptor subunit beta 0.0324 0.1313 0.3531
Schistosoma mansoni nAChR subunit 0.0324 0.1313 0.1313
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0175 0.0189 0.0189
Loa Loa (eye worm) hypothetical protein 0.0324 0.1313 0.1313
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0324 0.1313 0.1313
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0324 0.1313 0.1313
Onchocerca volvulus 0.0175 0.0189 0.0189
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0324 0.1313 0.1313
Brugia malayi glutamate-gated chloride channel alpha3A subunit, putative 0.0175 0.0189 0.0189
Loa Loa (eye worm) hypothetical protein 0.0324 0.1313 0.1313
Echinococcus multilocularis carboxylesterase 5A 0.0507 0.2692 0.7238
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0324 0.1313 0.1313
Loa Loa (eye worm) ACC-1 protein 0.0324 0.1313 0.1313
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.054 0.2937 0.2937
Echinococcus granulosus acetylcholinesterase 0.0507 0.2692 0.7238
Echinococcus granulosus carboxylesterase 5A 0.0507 0.2692 0.7238
Loa Loa (eye worm) carboxylesterase 0.0507 0.2692 0.2692
Schistosoma mansoni nAChR subunit 0.0324 0.1313 0.1313
Loa Loa (eye worm) hypothetical protein 0.1478 1 1
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0324 0.1313 0.1313
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0324 0.1313 0.3531
Loa Loa (eye worm) hypothetical protein 0.0324 0.1313 0.1313
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.054 0.2937 0.7897
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.054 0.2937 0.7897
Onchocerca volvulus 0.0324 0.1313 0.1313
Brugia malayi excitatory GABA receptor EXP-1A 0.0324 0.1313 0.1313
Onchocerca volvulus 0.1478 1 1
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0175 0.0189 0.0189
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0324 0.1313 0.1313
Loa Loa (eye worm) hypothetical protein 0.0324 0.1313 0.1313
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0324 0.1313 0.3531
Echinococcus granulosus glycine receptor subunit beta 0.0324 0.1313 0.3531
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0324 0.1313 0.1313
Loa Loa (eye worm) hypothetical protein 0.0175 0.0189 0.0189
Onchocerca volvulus 0.0324 0.1313 0.1313
Echinococcus multilocularis acetylcholinesterase 0.0507 0.2692 0.7238
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.054 0.2937 0.2937
Loa Loa (eye worm) ACC-1 protein 0.0324 0.1313 0.1313
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.1478 1 1
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.054 0.2937 0.7897
Schistosoma mansoni nAChR subunit 0.0324 0.1313 0.1313
Brugia malayi Carboxylesterase family protein 0.0507 0.2692 0.2692
Schistosoma mansoni nicotinic acetylcholine receptor alpha 0.0175 0.0189 0.0189
Echinococcus multilocularis nAChR subunit 0.0175 0.0189 0.0508
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0175 0.0189 0.0189
Loa Loa (eye worm) hypothetical protein 0.0324 0.1313 0.1313
Entamoeba histolytica hypothetical protein 0.0175 0.0189 0.5
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0324 0.1313 0.1313
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0324 0.1313 0.3531
Brugia malayi Cation transporter family protein 0.0324 0.1313 0.1313
Loa Loa (eye worm) GABA receptor subunit 0.0175 0.0189 0.0189
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0324 0.1313 0.1313
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0324 0.1313 0.3531
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0324 0.1313 0.1313
Loa Loa (eye worm) hypothetical protein 0.0324 0.1313 0.1313
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0324 0.1313 0.3531
Echinococcus granulosus acetylcholinesterase 0.0507 0.2692 0.7238
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0324 0.1313 0.1313
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0324 0.1313 0.1313
Loa Loa (eye worm) hypothetical protein 0.0324 0.1313 0.1313
Loa Loa (eye worm) hypothetical protein 0.0175 0.0189 0.0189
Loa Loa (eye worm) hypothetical protein 0.0175 0.0189 0.0189
Loa Loa (eye worm) hypothetical protein 0.0324 0.1313 0.1313
Schistosoma mansoni nAChR subunit 0.0324 0.1313 0.1313
Schistosoma mansoni neurotransmitter gated ion channel 0.0175 0.0189 0.0189
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.054 0.2937 0.7897
Loa Loa (eye worm) hypothetical protein 0.0324 0.1313 0.1313
Onchocerca volvulus 0.1478 1 1
Onchocerca volvulus 0.0175 0.0189 0.0189
Loa Loa (eye worm) hypothetical protein 0.0175 0.0189 0.0189
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.054 0.2937 0.7897
Echinococcus granulosus glycine receptor subunit alpha 1 0.0324 0.1313 0.3531
Echinococcus granulosus nAChR subunit 0.0175 0.0189 0.0508
Echinococcus multilocularis glycine receptor subunit beta 0.0324 0.1313 0.3531
Brugia malayi Carboxylesterase family protein 0.0507 0.2692 0.2692
Loa Loa (eye worm) hypothetical protein 0.0175 0.0189 0.0189

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 30 % Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells at 1 uM after 90 mins ChEMBL. 25147602
Inhibition (binding) = 30 % Displacement of [3H]nociceptin from human NOP receptor expressed in CHO-K1 cells at 1 uM by scintillation proximity assay ChEMBL. 25147603
Ki (binding) = 310 nM Displacement of [3H]Naloxone from human mu opioid receptor receptor expressed in CHO-K1 cells after 90 mins ChEMBL. 25147602
Ki (binding) = 310 nM Displacement of [3H]naloxone from human MOP receptor expressed in CHO-K1 cells by scintillation proximity assay ChEMBL. 25147603

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

2 literature references were collected for this gene.

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