Detailed information for compound 1899329

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 396.354 | Formula: C20H27Cl2N3O
  • H donors: 1 H acceptors: 1 LogP: 3.49 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN[C@H]2[C@H]1[C@H](CCC2)N1CCCC1)Cc1ccc(c(c1)Cl)Cl
  • InChi: 1S/C20H27Cl2N3O/c21-15-7-6-14(12-16(15)22)13-19(26)25-11-8-23-17-4-3-5-18(20(17)25)24-9-1-2-10-24/h6-7,12,17-18,20,23H,1-5,8-11,13H2/t17-,18+,20+/m1/s1
  • InChiKey: LWDJYEJRZVMWMH-HBFSDRIKSA-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
Homo sapiens opioid receptor, delta 1 Starlite/ChEMBL References
Cavia porcellus Kappa 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
Brugia malayi ORL1-like opioid receptor Kappa opioid receptor   380 aa 312 aa 25.3 %
Onchocerca volvulus Programmed cell death protein 5 homolog Kappa opioid receptor   380 aa 316 aa 22.2 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Kappa opioid receptor   380 aa 334 aa 25.4 %
Onchocerca volvulus Kappa opioid receptor   380 aa 310 aa 24.2 %
Brugia malayi GnHR receptor homolog Kappa opioid receptor   380 aa 341 aa 20.2 %
Echinococcus multilocularis growth hormone secretagogue receptor type 1 Kappa opioid receptor   380 aa 306 aa 21.2 %
Echinococcus granulosus somatostatin receptor Kappa opioid receptor   380 aa 342 aa 19.6 %
Echinococcus multilocularis allatostatin A receptor Kappa opioid receptor   380 aa 313 aa 27.2 %
Onchocerca volvulus Kappa opioid receptor   380 aa 374 aa 27.5 %
Onchocerca volvulus Kappa opioid receptor   380 aa 310 aa 25.8 %
Echinococcus granulosus thyrotropin releasing hormone receptor Kappa opioid receptor   380 aa 392 aa 25.8 %
Echinococcus granulosus allatostatin A receptor Kappa opioid receptor   380 aa 317 aa 28.4 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Kappa opioid receptor   380 aa 403 aa 23.3 %
Brugia malayi hypothetical protein Kappa opioid receptor   380 aa 319 aa 21.6 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Kappa opioid receptor   380 aa 389 aa 25.7 %
Onchocerca volvulus Mitogen-activated protein kinase kinase kinase 8 homolog Kappa opioid receptor   380 aa 395 aa 20.3 %
Brugia malayi hypothetical protein Kappa opioid receptor   380 aa 320 aa 20.6 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Kappa opioid receptor   380 aa 313 aa 26.2 %
Schistosoma japonicum ko:K04255 opsin 4 (melanopsin), putative Kappa opioid receptor   380 aa 352 aa 20.2 %
Schistosoma japonicum ko:K04134 cholinergic receptor, invertebrate, putative Kappa opioid receptor   380 aa 326 aa 25.2 %
Schistosoma mansoni rhodopsin-like orphan GPCR Kappa opioid receptor   380 aa 379 aa 22.4 %
Onchocerca volvulus Kappa opioid receptor   380 aa 310 aa 27.4 %
Onchocerca volvulus Phospholipase d-related homolog Kappa opioid receptor   380 aa 326 aa 20.9 %
Schistosoma japonicum Rhodopsin, putative Kappa opioid receptor   380 aa 329 aa 23.1 %
Onchocerca volvulus Phosphoinositide 3-kinase adapter subunit homolog Kappa opioid receptor   380 aa 323 aa 22.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Amiloride-sensitive sodium channel family protein 0.0065 0.0405 0.0598
Brugia malayi Sugar transporter family protein 0.0226 0.3107 0.4581
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0226 0.3107 0.3107
Loa Loa (eye worm) amiloride-sensitive sodium channel family protein 0.0065 0.0405 0.0598
Trichomonas vaginalis conserved hypothetical protein 0.0226 0.3107 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0226 0.3107 0.3107
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0226 0.3107 0.3107
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0226 0.3107 0.3107
Onchocerca volvulus 0.0065 0.0405 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 0.6781 1
Loa Loa (eye worm) hypothetical protein 0.0445 0.6781 1
Echinococcus granulosus solute carrier family 2 facilitated glucose 0.0226 0.3107 0.3107
Plasmodium vivax hexose transporter 0.0226 0.3107 0.5
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 0.6781 1
Schistosoma mansoni glucose transport protein 0.0226 0.3107 1
Echinococcus granulosus General substrate transporter 0.0194 0.2574 0.2574
Schistosoma mansoni glucose transport protein 0.0226 0.3107 1
Leishmania major C-8 sterol isomerase-like protein 0.0445 0.6781 1
Schistosoma mansoni hypothetical protein 0.0226 0.3107 1
Loa Loa (eye worm) sugar transporter 0.0226 0.3107 0.4581
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0636 1 1
Toxoplasma gondii facilitative glucose transporter GT1 0.0226 0.3107 0.5
Echinococcus multilocularis solute carrier family 2, facilitated glucose 0.0226 0.3107 0.3107
Schistosoma mansoni glucose transport protein 0.0226 0.3107 1
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0226 0.3107 0.3107
Echinococcus multilocularis General substrate transporter 0.0194 0.2574 0.2574
Plasmodium falciparum hexose transporter 0.0226 0.3107 0.5
Loa Loa (eye worm) hypothetical protein 0.0227 0.3133 0.462
Echinococcus multilocularis solute carrier family 2 facilitated glucose 0.0226 0.3107 0.3107
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0445 0.6781 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Displacement of [3H]-(+)-Pentazocine from sigma1 receptor in guinea pig brain membrane at 1 uM ChEMBL. 24856182
IC50 (binding) > 1 uM Displacement of [3H]-deltorphin 2 from human delta-opioid receptor transfected in CHO-K1 cell by scintillation counting ChEMBL. 24856182
IC50 (binding) > 1 uM Displacement of [3H]-naloxone from human mu-opioid receptor transfected in CHO-K1 cell by scintillation counting ChEMBL. 24856182
Ki (binding) = 2.1 nM Displacement of [3H]U-69593 from kappa-opioid receptor in guinea pig brain membrane ChEMBL. 24856182

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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