Detailed information for compound 1503127

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 631.638 | Formula: C35H40Cl2N6O
  • H donors: 0 H acceptors: 2 LogP: 6.83 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCN1CCc2c3C1Cc1cccc(c1c3ccc2)OCc1nnn(c1)CCCN1CCN(CC1)c1cccc(c1Cl)Cl
  • InChi: 1S/C35H40Cl2N6O/c1-2-14-41-17-13-25-7-3-9-28-33(25)31(41)22-26-8-4-12-32(34(26)28)44-24-27-23-43(39-38-27)16-6-15-40-18-20-42(21-19-40)30-11-5-10-29(36)35(30)37/h3-5,7-12,23,31H,2,6,13-22,24H2,1H3
  • InChiKey: HHPXXUVAVCXMQF-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
Homo sapiens dopamine receptor D1 Starlite/ChEMBL References
Homo sapiens dopamine receptor D3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum 5-hydroxytryptamine receptor 1, putative Get druggable targets OG5_132667 All targets in OG5_132667
Schistosoma japonicum 5-hydroxytryptamine receptor, putative Get druggable targets OG5_132667 All targets in OG5_132667
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
Brugia malayi hypoxia-induced factor 1 0.0154 0.8369 0.8896
Loa Loa (eye worm) hypothetical protein 0.0074 0.1927 0.1785
Loa Loa (eye worm) MH2 domain-containing protein 0.0134 0.6734 0.7065
Loa Loa (eye worm) transcription factor SMAD2 0.0134 0.6734 0.7065
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0143 0.7474 0.7876
Schistosoma mansoni hypothetical protein 0.0074 0.1927 0.1927
Brugia malayi latrophilin 2 splice variant baaae 0.0074 0.1927 0.2048
Loa Loa (eye worm) hypothetical protein 0.0108 0.4667 0.4795
Loa Loa (eye worm) RNA binding protein 0.0143 0.7474 0.7876
Brugia malayi TAR-binding protein 0.0143 0.7474 0.7944
Brugia malayi Calcitonin receptor-like protein seb-1 0.0108 0.4667 0.4961
Loa Loa (eye worm) hypothetical protein 0.0167 0.9408 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0108 0.4667 0.4795
Brugia malayi hypothetical protein 0.0167 0.9408 1
Brugia malayi Cytochrome P450 family protein 0.0054 0.0301 0.032
Loa Loa (eye worm) hypoxia-induced factor 1 0.0154 0.8369 0.886
Loa Loa (eye worm) TAR-binding protein 0.0143 0.7474 0.7876
Schistosoma mansoni hypothetical protein 0.0175 1 1
Schistosoma mansoni tar DNA-binding protein 0.0143 0.7474 0.7474
Schistosoma mansoni tar DNA-binding protein 0.0143 0.7474 0.7474
Schistosoma mansoni tar DNA-binding protein 0.0143 0.7474 0.7474
Schistosoma mansoni tar DNA-binding protein 0.0143 0.7474 0.7474
Brugia malayi RNA binding protein 0.0143 0.7474 0.7944
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0108 0.4667 0.4961
Brugia malayi MH2 domain containing protein 0.0134 0.6734 0.7159
Schistosoma mansoni hypothetical protein 0.0175 1 1
Schistosoma mansoni tar DNA-binding protein 0.0143 0.7474 0.7474
Echinococcus multilocularis geminin 0.0175 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0143 0.7474 0.7944

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 40.49 % Displacement of [3H]spiperone from dopamine D2 receptor expressed in human HEK293 cells at 10 uM by liquid scintillation counter ChEMBL. 21334902
Ki (binding) = 35 nM Displacement of [3H]spiperone from dopamine D3 receptor expressed in human HEK293 cells by liquid scintillation counter ChEMBL. 21334902
Ki (binding) = 2007 nM Displacement of [3H]SCH23390 from dopamine D1 receptor expressed in human HEK293 cells by liquid scintillation counter ChEMBL. 21334902

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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