Detailed information for compound 206059

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 392.535 | Formula: C28H28N2
  • H donors: 0 H acceptors: 0 LogP: 6.05 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)CCN1C2CCC1c1c(C2)n(c2c1cccc2)Cc1ccccc1
  • InChi: 1S/C28H28N2/c1-3-9-21(10-4-1)17-18-29-23-15-16-26(29)28-24-13-7-8-14-25(24)30(27(28)19-23)20-22-11-5-2-6-12-22/h1-14,23,26H,15-20H2
  • InChiKey: CIMSZEBDSUDLPA-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 D2 receptor Starlite/ChEMBL References
Homo sapiens sigma non-opioid intracellular receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania major C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania donovani C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma brucei gambiense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania mexicana C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania infantum C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Leishmania braziliensis C-8 sterol isomerase-like protein Get druggable targets OG5_131051 All targets in OG5_131051
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
Trypanosoma congolense C-8 sterol isomerase, putative Get druggable targets OG5_131051 All targets in OG5_131051
Brugia malayi ERG2 and Sigma1 receptor like protein Get druggable targets OG5_131051 All targets in OG5_131051
Candida albicans sterol C8-C7 isomerase Get druggable targets OG5_131051 All targets in OG5_131051
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis g protein coupled receptor Dopamine D2 receptor   444 aa 465 aa 21.5 %
Echinococcus granulosus biogenic amine 5HT receptor Dopamine D2 receptor   444 aa 429 aa 31.7 %
Schistosoma japonicum Octopamine receptor, putative Dopamine D2 receptor   444 aa 456 aa 29.4 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Dopamine D2 receptor   444 aa 476 aa 24.2 %
Schistosoma mansoni biogenic amine receptor Dopamine D2 receptor   444 aa 452 aa 30.1 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Dopamine D2 receptor   444 aa 432 aa 30.8 %
Loa Loa (eye worm) hypothetical protein Dopamine D2 receptor   444 aa 433 aa 21.2 %
Onchocerca volvulus RB1-inducible coiled-coil protein 1 homolog Dopamine D2 receptor   444 aa 474 aa 23.4 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Dopamine D2 receptor   444 aa 440 aa 30.0 %
Echinococcus multilocularis serotonin receptor Dopamine D2 receptor   444 aa 428 aa 31.3 %
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor Dopamine D2 receptor   444 aa 487 aa 23.8 %
Schistosoma mansoni amine GPCR Dopamine D2 receptor   444 aa 424 aa 32.1 %
Schistosoma mansoni biogenic amine (dopamine) receptor Dopamine D2 receptor   444 aa 494 aa 26.3 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Dopamine D2 receptor   444 aa 386 aa 19.7 %
Onchocerca volvulus Dopamine D2 receptor   444 aa 418 aa 23.0 %
Echinococcus granulosus g protein coupled receptor Dopamine D2 receptor   444 aa 457 aa 21.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi hypothetical protein 0.0246 0.0926 0.4412
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0037 0.0021 0.0098
Mycobacterium tuberculosis Hypothetical protein 0.0246 0.0926 0.2652
Brugia malayi thymidylate synthase 0.0518 0.2098 1
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0427 0.1705 0.1705
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0211 0.0774 0.1716
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0518 0.2098 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0037 0.0021 0.0098
Echinococcus multilocularis dihydrofolate reductase 0.0211 0.0774 0.3687
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0729 0.301 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0518 0.2098 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0729 0.301 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0037 0.0021 0.0098
Trypanosoma brucei ingi protein (ORF1) 0.0035 0.0012 0.0039
Loa Loa (eye worm) thymidylate synthase 0.0518 0.2098 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0729 0.301 1
Giardia lamblia Ribonuclease H 0.0032 0 0.5
Brugia malayi Dihydrofolate reductase 0.0211 0.0774 0.3687
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0012 0.0039
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0518 0.2098 0.2098
Trypanosoma brucei unspecified product 0.0035 0.0012 0.0039
Chlamydia trachomatis dihydrofolate reductase 0.0211 0.0774 1
Onchocerca volvulus 0.0518 0.2098 1
Trypanosoma brucei ingi protein (ORF1) 0.0035 0.0012 0.0039
Loa Loa (eye worm) hypothetical protein 0.0445 0.1782 0.8494
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0211 0.0774 0.17
Schistosoma mansoni dihydrofolate reductase 0.0211 0.0774 0.0774
Mycobacterium ulcerans thymidylate synthase 0.0518 0.2098 1
Schistosoma mansoni voltage-gated potassium channel 0.004 0.0036 0.0035
Trypanosoma brucei C-8 sterol isomerase, putative 0.0445 0.1782 0.592
Echinococcus granulosus dihydrofolate reductase 0.0211 0.0774 0.3687
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0729 0.301 1
Schistosoma mansoni hypothetical protein 0.012 0.0381 0.038
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0211 0.0774 0.17
Loa Loa (eye worm) hypothetical protein 0.0227 0.0844 0.402
Leishmania major C-8 sterol isomerase-like protein 0.0445 0.1782 0.592
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0246 0.0926 0.3075
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.0011 0.011
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0037 0.0021 0.01
Loa Loa (eye worm) dihydrofolate reductase 0.0211 0.0774 0.3688
Trichomonas vaginalis conserved hypothetical protein 0.0246 0.0926 1
Trypanosoma brucei retrotransposon hot spot protein 4 (RHS4), interrupted 0.0035 0.0012 0.0039
Trypanosoma brucei RNA helicase, putative 0.012 0.0381 0.1264
Schistosoma mansoni voltage-gated potassium channel 0.004 0.0036 0.0035
Echinococcus multilocularis thymidylate synthase 0.0518 0.2098 1
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0445 0.1782 0.592
Brugia malayi dihydrofolate reductase family protein 0.0211 0.0774 0.3687
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0729 0.301 0.5
Treponema pallidum DNA polymerase III subunit alpha 0.0148 0.05 1
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0445 0.1782 0.8494
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.0011 0.011
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0729 0.301 1
Echinococcus granulosus thymidylate synthase 0.0518 0.2098 1
Wolbachia endosymbiont of Brugia malayi DNA polymerase III alpha subunit 0.0148 0.05 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 482 nM Binding affinity against sigma sites in guinea pig membrane using [3H]-DTG as the radioligand ChEMBL. 8426363
IC50 (binding) = 482 nM Binding affinity against sigma sites in guinea pig membrane using [3H]-DTG as the radioligand ChEMBL. 8426363
IC50 (binding) = 487 nM Binding affinity against sigma sites in guinea pig membrane using [3H]-(+)-3-PPP as the radioligand ChEMBL. 8426363
IC50 (binding) = 487 nM Binding affinity against sigma sites in guinea pig membrane using [3H]-(+)-3-PPP as the radioligand ChEMBL. 8426363
Ki (binding) = 1.62 uM Binding affinity against D2 receptor in rat corpus striatum using [3H]-sulpiride as the radioligand ChEMBL. 8426363
Ki (binding) = 1.62 uM Binding affinity against D2 receptor in rat corpus striatum using [3H]-sulpiride as the radioligand ChEMBL. 8426363

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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