Detailed information for compound 101806

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 347.41 | Formula: C21H21N3O2
  • H donors: 1 H acceptors: 2 LogP: 2.18 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1ccc2c(c1)[C@@H]1CN(C[C@H]1CO2)Cc1ccc(cc1)NC(=O)C
  • InChi: 1S/C21H21N3O2/c1-14(25)23-18-5-2-15(3-6-18)10-24-11-17-13-26-21-7-4-16(9-22)8-19(21)20(17)12-24/h2-8,17,20H,10-13H2,1H3,(H,23,25)/t17-,20+/m0/s1
  • InChiKey: BIMVUZQTSDREEH-FXAWDEMLSA-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 D2 Starlite/ChEMBL References
Homo sapiens dopamine receptor D3 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
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0656 0.2953 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0431 0.139 0.5
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0656 0.2953 0.2953
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0656 0.2953 0.5
Echinococcus multilocularis sodium channel protein 0.0239 0.0049 0.0049
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0656 0.2953 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0698 0.3243 1
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0431 0.139 0.4708
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0656 0.2953 1
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0239 0.0049 0.0165
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0656 0.2953 1
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0656 0.2953 1
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0431 0.139 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0656 0.2953 1
Trichomonas vaginalis Sialidase-1 precursor, putative 0.0698 0.3243 1
Echinococcus granulosus sodium channel protein 0.0239 0.0049 0.0165
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0656 0.2953 0.8434
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0656 0.2953 1
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0656 0.2953 0.5
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0656 0.2953 0.8434
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0656 0.2953 0.5
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0656 0.2953 0.5
Onchocerca volvulus 0.0431 0.139 0.5
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0431 0.139 0.4708
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0656 0.2953 1
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0656 0.2953 0.5
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0656 0.2953 0.5
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0431 0.139 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -7.7 Ability to displace [125I]-iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells. ChEMBL. 10450981
Ki (binding) = -7.5 Ability to displace [125I]-iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells. ChEMBL. 10450981
Log Ki (binding) = 7.5 Ability to displace [125I]-iodosulpiride from human dopamine D2 (hD2) receptor transfected into CHO cells. ChEMBL. 10450981
Log Ki (binding) = 7.7 Ability to displace [125I]-iodosulpiride from human dopamine D3 (hD3) receptor transfected into CHO cells. ChEMBL. 10450981

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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