Detailed information for compound 1047706

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 533.061 | Formula: C30H33ClN4O3
  • H donors: 0 H acceptors: 3 LogP: 6.71 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: [O-][N+](=O)c1cccc(c1)c1noc(c1)CCCCN1CCN(CC1)C(c1ccccc1)c1ccccc1.Cl
  • InChi: 1S/C30H32N4O3.ClH/c35-34(36)27-15-9-14-26(22-27)29-23-28(37-31-29)16-7-8-17-32-18-20-33(21-19-32)30(24-10-3-1-4-11-24)25-12-5-2-6-13-25;/h1-6,9-15,22-23,30H,7-8,16-21H2;1H
  • InChiKey: HTBUIOMSRILIRR-UHFFFAOYSA-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 D4 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
Brugia malayi hypothetical protein 0.0077 0.0527 0.0527
Onchocerca volvulus 0.0162 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0162 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0077 0.0527 0.0527
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0162 1 1
Echinococcus granulosus thymidylate synthase 0.0162 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0162 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0162 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0162 1 1
Giardia lamblia CDC8 0.0072 0 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0162 1 1
Echinococcus multilocularis thymidylate synthase 0.0162 1 1
Chlamydia trachomatis thymidylate kinase 0.0072 0 0.5
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0072 0 0.5
Loa Loa (eye worm) thymidylate synthase 0.0162 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0162 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0077 0.0527 1
Mycobacterium ulcerans thymidylate synthase 0.0162 1 1
Entamoeba histolytica Thymidylate kinase, putative 0.0072 0 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0162 1 1
Mycobacterium tuberculosis Hypothetical protein 0.0077 0.0527 0.0527
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0162 1 1
Treponema pallidum thymidylate kinase (tmk) 0.0072 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 19 nM Displacement of the radioligand [3H]-YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells ChEMBL. 11992769
Ki (binding) = 1522 nM Displacement of the radioligand [3H]-spiperone from the cloned human Dopamine receptor D2 long expressed in CHO cells ChEMBL. 11992769
Ki (binding) = 2314 nM Displacement of the radioligand [3H]-spiperone from the cloned human dopamine receptor D4 expressed in CHO cells ChEMBL. 11992769

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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