Detailed information for compound 347823

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 498.659 | Formula: C31H38N4O2
  • H donors: 1 H acceptors: 2 LogP: 5.41 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)CCC1N2CCN(C1)CC[C@@H]1CC[C@H](CC1)NC(=O)c1cnc2c(c1)cccc2
  • InChi: 1S/C31H38N4O2/c1-37-28-12-13-30-24(19-28)8-11-27-21-34(16-17-35(27)30)15-14-22-6-9-26(10-7-22)33-31(36)25-18-23-4-2-3-5-29(23)32-20-25/h2-5,12-13,18-20,22,26-27H,6-11,14-17,21H2,1H3,(H,33,36)/t22-,26-,27?
  • InChiKey: RWFCYOCCQCJYSP-JZGZJDTKSA-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
Rattus norvegicus Dopamine D3 receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Dopamine D3 receptor   446 aa 462 aa 26.0 %
Echinococcus multilocularis alpha 1A adrenergic receptor Dopamine D3 receptor   446 aa 473 aa 21.6 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Dopamine D3 receptor   446 aa 489 aa 22.9 %
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) Dopamine D3 receptor   446 aa 463 aa 25.5 %
Echinococcus granulosus alpha 1A adrenergic receptor Dopamine D3 receptor   446 aa 460 aa 21.1 %
Loa Loa (eye worm) TYRA-2 protein Dopamine D3 receptor   446 aa 494 aa 24.3 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D3 receptor   446 aa 426 aa 28.6 %
Schistosoma mansoni biogenic amine receptor Dopamine D3 receptor   446 aa 455 aa 28.6 %
Schistosoma mansoni amine GPCR Dopamine D3 receptor   446 aa 420 aa 31.4 %
Loa Loa (eye worm) hypothetical protein Dopamine D3 receptor   446 aa 425 aa 21.4 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D3 receptor   446 aa 463 aa 29.8 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D3 receptor   446 aa 478 aa 22.8 %
Onchocerca volvulus Dopamine D3 receptor   446 aa 434 aa 19.4 %
Echinococcus multilocularis biogenic amine (5HT) receptor Dopamine D3 receptor   446 aa 499 aa 30.9 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D3 receptor   446 aa 501 aa 28.5 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Dihydrofolate reductase 0.135 1 1
Chlamydia trachomatis dihydrofolate reductase 0.135 1 0.5
Schistosoma mansoni dihydrofolate reductase 0.135 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.1249 0.8883 0.5
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.1249 0.8883 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.135 1 1
Echinococcus granulosus dihydrofolate reductase 0.135 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.1249 0.8883 0.5
Onchocerca volvulus 0.045 0 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.1249 0.8883 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.135 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.135 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.1249 0.8883 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.1249 0.8883 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.135 1 1
Echinococcus multilocularis dihydrofolate reductase 0.135 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 51 nM Displacement of [3H]PD 128907 from rat ventral striatal membrane dopamine D3-like receptor ChEMBL. 16290142
Ki (binding) = 51 nM Displacement of [3H]PD 128907 from rat ventral striatal membrane dopamine D3-like receptor ChEMBL. 16290142
Ki (binding) = 1360 nM Displacement of [3H]spiperone from rat brain dopamine D2-like receptor ChEMBL. 16290142
Ki (binding) > 50000 nM Displacement of [3H]SCH 23390 from rat caudate putamen dopamine D1-like receptor ChEMBL. 16290142
Ratio Ki (binding) = 27 Selectivity ratio for dopamine D2-like receptor over dopamine D3 receptor ChEMBL. 16290142
Ratio Ki (binding) > 980 Selectivity ratio for dopamine D1-like receptor over dopamine D3 receptor ChEMBL. 16290142

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.