Detailed information for compound 1066911

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 450.643 | Formula: C25H34N6S
  • H donors: 1 H acceptors: 2 LogP: 4.22 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN([C@H]1CCc2c(C1)sc(n2)N)CCN1CCN(CC1)c1cccc2c1cccn2
  • InChi: 1S/C25H34N6S/c1-2-11-30(19-8-9-22-24(18-19)32-25(26)28-22)15-12-29-13-16-31(17-14-29)23-7-3-6-21-20(23)5-4-10-27-21/h3-7,10,19H,2,8-9,11-18H2,1H3,(H2,26,28)/t19-/m0/s1
  • InChiKey: JULCETCXZSSJNN-IBGZPJMESA-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 dopamine receptor D3 Starlite/ChEMBL References
Homo sapiens dopamine receptor D2 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
Brugia malayi hypothetical protein dopamine receptor D3 400 aa 392 aa 19.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Toxoplasma gondii NAC domain-containing protein 0.0036 0.6342 1
Trypanosoma brucei transcription factor BTF3, putative 0.0036 0.6342 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 1 1
Brugia malayi beta-NAC-like protein 0.0036 0.6342 0.6342
Entamoeba histolytica hypothetical protein 0.0036 0.6342 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 1 1
Plasmodium vivax basic transcription factor 3b, putative 0.0036 0.6342 1
Trypanosoma cruzi transcription factor btf3, putative 0.0036 0.6342 1
Leishmania major basic transcription factor 3a, putative 0.0036 0.6342 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.6342 0.5
Entamoeba histolytica transcription factor BTF3, putative 0.0036 0.6342 0.5
Trypanosoma cruzi transcription factor btf3, putative 0.0036 0.6342 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 1 1
Loa Loa (eye worm) ICD-1 protein 0.0036 0.6342 0.4751
Brugia malayi hypothetical protein 0.0026 0.3031 0.3031
Plasmodium falciparum basic transcription factor 3b, putative 0.0036 0.6342 1
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.6342 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.6342 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 0.528 nM Agonist activity at human dopamine D3 receptor expressed in mouse AtT-20 cells assessed as stimulation of [35S]GTPgamma binding ChEMBL. 20038106
EC50 (functional) = 13.5 nM Agonist activity at human dopamine D2L receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding ChEMBL. 20038106
Emax (functional) = 101 % Agonist activity at human dopamine D3 receptor expressed in mouse AtT-20 cells assessed as stimulation of [35S]GTPgamma binding relative to 100 uM dopamine ChEMBL. 20038106
Emax (functional) = 104 % Agonist activity at human dopamine D2L receptor expressed in CHO cells assessed as stimulation of [35S]GTPgamma binding relative to 1 mM dopamine ChEMBL. 20038106
Ki (binding) = 1.21 nM Displacement of [3H]spiperone from human dopamine D3 receptor expressed in HEK293 cells ChEMBL. 20038106
Ki (binding) = 57.7 nM Displacement of [3H]spiperone from human dopamine D2L receptor expressed in HEK293 cells ChEMBL. 20038106

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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