Detailed information for compound 172454

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.508 | Formula: C24H30N2O
  • H donors: 0 H acceptors: 1 LogP: 4.32 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)CN1CCC(CC1)CC(=O)N1C(C)Cc2c1cccc2
  • InChi: 1S/C24H30N2O/c1-18-6-5-7-21(14-18)17-25-12-10-20(11-13-25)16-24(27)26-19(2)15-22-8-3-4-9-23(22)26/h3-9,14,19-20H,10-13,15-17H2,1-2H3
  • InChiKey: RYPURVOUHFFJCE-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
Rattus norvegicus Adrenergic receptor alpha-1 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
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans dihydrofolate reductase DfrA 1.2194 1 1
Schistosoma mansoni serine/threonine protein kinase 0.2654 0.0313 0.0313
Schistosoma mansoni serine/threonine kinase 0.7963 0.5704 0.5704
Echinococcus granulosus serine:threonine protein kinase MARK2 0.2654 0.0313 0.0313
Echinococcus granulosus calcium activated potassium channel 0.2654 0.0313 0.0313
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.8293 0.6039 0.5
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.8293 0.6039 0.5
Echinococcus multilocularis hypothetical protein 0.2634 0.0292 0.0292
Schistosoma mansoni hypothetical protein 0.2634 0.0292 0.0292
Echinococcus granulosus maternal embryonic leucine zipper kinase 0.5329 0.3028 0.3028
Schistosoma mansoni serine/threonine protein kinase 0.2654 0.0313 0.0313
Schistosoma mansoni serine/threonine protein kinase 0.2654 0.0313 0.0313
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.8293 0.6039 0.5
Trichomonas vaginalis CAMK family protein kinase 0.7963 0.5704 1
Chlamydia trachomatis dihydrofolate reductase 1.2194 1 0.5
Brugia malayi Kinase associated domain 1 family protein 0.2634 0.0292 0.0292
Loa Loa (eye worm) CAMK/CAMKL/MELK protein kinase 0.7963 0.5704 0.5704
Schistosoma mansoni hypothetical protein 0.2634 0.0292 0.0292
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.2654 0.0313 0.0313
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.8293 0.6039 0.5
Onchocerca volvulus 0.2347 0 0.5
Schistosoma mansoni dihydrofolate reductase 1.2194 1 1
Echinococcus granulosus serine:threonine protein kinase MARK2 0.2654 0.0313 0.0313
Echinococcus multilocularis calcium activated potassium channel 0.2654 0.0313 0.0313
Echinococcus multilocularis maternal embryonic leucine zipper kinase 0.5329 0.3028 0.3028
Schistosoma mansoni serine/threonine protein kinase 0.2654 0.0313 0.0313
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.2654 0.0313 0.0313
Loa Loa (eye worm) hypothetical protein 0.2634 0.0292 0.0292
Brugia malayi Dihydrofolate reductase 1.2194 1 1
Echinococcus granulosus dihydrofolate reductase 1.2194 1 1
Loa Loa (eye worm) dihydrofolate reductase 1.2194 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 1.2194 1 1
Echinococcus multilocularis dihydrofolate reductase 1.2194 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 1.2194 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.8293 0.6039 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.8293 0.6039 0.5
Schistosoma mansoni serine/threonine protein kinase 0.2654 0.0313 0.0313
Brugia malayi Protein kinase domain containing protein 0.7963 0.5704 0.5704

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 5 nM Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand ChEMBL. 12372512
Ki (binding) = 5 nM Binding affinity towards human dopamine D4 receptor was determined via standard competitive displacement assays using [3H]-YM 09151 as radioligand ChEMBL. 12372512
Ki (binding) = 95 nM Binding affinity towards Alpha-1 adrenergic receptor via standard competitive displacement assay using rat brain homogenate with [3H]-prazosin as radioligand ChEMBL. 12372512
Ki (binding) = 95 nM Binding affinity towards Alpha-1 adrenergic receptor via standard competitive displacement assay using rat brain homogenate with [3H]-prazosin as radioligand ChEMBL. 12372512
Ki (binding) = 166 nM Binding affinity towards human dopamine D2 receptor, using [3H]-YM-09151 as a radioligand ChEMBL. 12372512
Ki (binding) = 166 nM Binding affinity towards human dopamine D2 receptor, using [3H]-YM-09151 as a radioligand ChEMBL. 12372512

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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