Detailed information for compound 1835191

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 448.554 | Formula: C27H32N2O4
  • H donors: 0 H acceptors: 1 LogP: 4.59 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1N1CCN(CC1)CCCCOc1ccc2c(c1)oc(=O)c1c2CCC1
  • InChi: 1S/C27H32N2O4/c1-31-25-10-3-2-9-24(25)29-16-14-28(15-17-29)13-4-5-18-32-20-11-12-22-21-7-6-8-23(21)27(30)33-26(22)19-20/h2-3,9-12,19H,4-8,13-18H2,1H3
  • InChiKey: ZOEBHIRPMYPPES-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Dopamine D3 receptor Starlite/ChEMBL References
Cavia porcellus Histamine H1 receptor Starlite/ChEMBL References
Rattus norvegicus Dopamine D2 receptor Starlite/ChEMBL References
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Starlite/ChEMBL References
Rattus norvegicus Serotonin 2a (5-HT2a) receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Serotonin 2a (5-HT2a) receptor   471 aa 435 aa 23.0 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Onchocerca volvulus Dopamine D3 receptor   446 aa 462 aa 26.0 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D3 receptor   446 aa 478 aa 22.8 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
Schistosoma mansoni biogenic amine receptor Dopamine D3 receptor   446 aa 455 aa 28.6 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Schistosoma mansoni biogenic amine receptor Histamine H1 receptor   488 aa 487 aa 25.5 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 436 aa 23.9 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Dopamine D3 receptor   446 aa 463 aa 25.5 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D3 receptor   446 aa 463 aa 29.8 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 429 aa 31.7 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D3 receptor   446 aa 501 aa 28.5 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H1 receptor   488 aa 484 aa 26.9 %
Echinococcus multilocularis alpha 1A adrenergic receptor Dopamine D3 receptor   446 aa 473 aa 21.6 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Serotonin 2a (5-HT2a) receptor   471 aa 405 aa 25.4 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Schistosoma mansoni biogenic amine (dopamine) receptor Histamine H1 receptor   488 aa 498 aa 26.1 %
Echinococcus multilocularis biogenic amine (5HT) receptor Dopamine D3 receptor   446 aa 499 aa 30.9 %
Loa Loa (eye worm) hypothetical protein Serotonin 1a (5-HT1a) receptor   422 aa 388 aa 26.5 %
Schistosoma mansoni biogenic amine (dopamine) receptor Histamine H1 receptor   488 aa 471 aa 24.8 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Serotonin 1a (5-HT1a) receptor   422 aa 410 aa 27.8 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis thioredoxin glutathione reductase 0.0062 0.0653 0.0653
Echinococcus granulosus tyrosine protein kinase Src42A 0.0019 0.0059 0.0059
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0062 0.0653 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0021 0.0097 0.5
Brugia malayi SRC-1 0.0021 0.0096 0.0096
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0016 0.0019 0.0019
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0668 0.8992 0.8992
Plasmodium falciparum thioredoxin reductase 0.0062 0.0653 1
Loa Loa (eye worm) hypothetical protein 0.0161 0.2024 0.2024
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0668 0.8992 0.8992
Loa Loa (eye worm) hypothetical protein 0.0161 0.2024 0.2024
Echinococcus multilocularis serotonin receptor 0.0161 0.2024 0.2024
Echinococcus multilocularis serotonin receptor 0.0161 0.2024 0.2024
Echinococcus granulosus biogenic amine 5HT receptor 0.0161 0.2024 0.2024
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0021 0.0096 0.0096
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0021 0.0096 0.0096
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0021 0.0096 0.0096
Treponema pallidum NADH oxidase 0.0021 0.0097 0.5
Brugia malayi glutathione reductase 0.0062 0.0653 0.0653
Echinococcus granulosus thioredoxin glutathione reductase 0.0062 0.0653 0.0653
Entamoeba histolytica protein kinase, putative 0.0017 0.0038 0.5
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0021 0.0097 0.0097
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0019 0.0059 0.0059
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0019 0.0067 0.0067
Toxoplasma gondii thioredoxin reductase 0.0062 0.0653 1
Trichomonas vaginalis glutathione reductase, putative 0.0021 0.0097 0.5
Echinococcus granulosus tyrosine protein kinase HCK 0.0017 0.0038 0.0038
Echinococcus granulosus tyrosine protein kinase Fyn 0.0021 0.0096 0.0096
Leishmania major trypanothione reductase 0.0062 0.0653 0.0561
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0021 0.0096 0.0096
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0.0097 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0021 0.0096 0.0096
Schistosoma mansoni tyrosine kinase 0.0021 0.0096 0.0096
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0.0097 0.5
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0021 0.0097 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0161 0.2024 0.2024
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0021 0.0097 0.5
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0021 0.0097 0.0097
Echinococcus granulosus tyrosine protein kinase Blk 0.0019 0.0067 0.0067
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0021 0.0096 0.0096
Trichomonas vaginalis mercuric reductase, putative 0.0021 0.0097 0.5
Plasmodium falciparum glutathione reductase 0.0062 0.0653 1
Trypanosoma brucei trypanothione reductase 0.0062 0.0653 0.0561
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0019 0.0067 0.0067
Loa Loa (eye worm) TK protein kinase 0.0019 0.0067 0.0067
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0016 0.0019 0.0019
Echinococcus multilocularis tyrosine protein kinase HCK 0.0017 0.0038 0.0038
Giardia lamblia NADH oxidase lateral transfer candidate 0.0021 0.0097 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0021 0.0096 0.0096
Schistosoma mansoni tyrosine kinase 0.0021 0.0096 0.0096
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0021 0.0097 0.0097
Loa Loa (eye worm) glutathione reductase 0.0062 0.0653 0.0653
Loa Loa (eye worm) TK protein kinase 0.0017 0.0038 0.0038
Plasmodium vivax thioredoxin reductase, putative 0.0062 0.0653 1
Loa Loa (eye worm) SRC-1 0.0021 0.0096 0.0096
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0021 0.0097 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0021 0.0096 0.0096
Echinococcus granulosus tyrosine protein kinase Src42A 0.0021 0.0096 0.0096
Trypanosoma cruzi trypanothione reductase, putative 0.0062 0.0653 0.0561
Brugia malayi Thioredoxin reductase 0.0062 0.0653 0.0653
Plasmodium vivax glutathione reductase, putative 0.0062 0.0653 1
Echinococcus multilocularis tyrosine protein kinase Blk 0.0019 0.0067 0.0067
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0021 0.0096 0.0096
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0021 0.0096 0.0096
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0021 0.0096 0.0096
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0021 0.0096 0.0096
Loa Loa (eye worm) thioredoxin reductase 0.0062 0.0653 0.0653
Echinococcus granulosus tyrosine kinase 0.0019 0.0067 0.0067
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0021 0.0097 0.5
Schistosoma mansoni lysosomal protective protein precursor (cathepsin A) (carboxypeptidase 0.0073 0.081 0.081
Brugia malayi protein-tyrosine kinase 0.0019 0.0067 0.0067
Echinococcus granulosus tyrosine protein kinase Src64B 0.0021 0.0096 0.0096
Echinococcus granulosus tyrosine protein kinase Lyn 0.0021 0.0096 0.0096
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0021 0.0096 0.0096
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0021 0.0097 0.0097
Echinococcus multilocularis tyrosine protein kinase Srms 0.0019 0.0067 0.0067

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.2 nM Displacement of [3H]8-OH-DPAT from 5HT1A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting ChEMBL. 24487191
Ki (binding) = 3.9 nM Displacement of [3H]Ketanserin from 5HT2A receptor in Sprague-Dawley rat brain cortex homogenate after 30 mins by liquid scintillation counting ChEMBL. 24487191
Ki (binding) = 5.6 nM Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley rat striatum homogenate after 30 mins by liquid scintillation counting ChEMBL. 24487191
Ki (binding) = 178.3 nM Displacement of [3H]7-OH-DPA from dopamine D3 receptor in Sprague-Dawley rat olfactory tubercle homogenate after 60 mins by liquid scintillation counting ChEMBL. 24487191
Ki (binding) = 699.1 nM Displacement of [3H]mepyramine from histamine H1 receptor in guinea pig cerebellum homogenate after 60 mins by liquid scintillation counting ChEMBL. 24487191

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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