Detailed information for compound 211423

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 378.939 | Formula: C20H31ClN4O
  • H donors: 1 H acceptors: 2 LogP: 4.29 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)c1ncccc1Cl)N[C@@H]1CC[C@H](CC1)C(C)(C)C
  • InChi: 1S/C20H31ClN4O/c1-20(2,3)15-6-8-16(9-7-15)23-19(26)25-13-11-24(12-14-25)18-17(21)5-4-10-22-18/h4-5,10,15-16H,6-9,11-14H2,1-3H3,(H,23,26)/t15-,16-
  • InChiKey: OYWBBTWPTZBRPZ-WKILWMFISA-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
Rattus norvegicus Vanilloid receptor 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
Echinococcus multilocularis lamin dm0 0.0032 0.0193 0.0248
Loa Loa (eye worm) thymidylate synthase 0.0671 0.776 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0193 0.0248
Wolbachia endosymbiont of Brugia malayi AICAR transformylase/IMP cyclohydrolase PurH 0.0282 0.316 1
Echinococcus granulosus intermediate filament protein 0.0032 0.0193 0.0248
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0417 0.4755 0.3468
Mycobacterium ulcerans bifunctional phosphoribosylaminoimidazolecarboxamide formyltransferase/IMP cyclohydrolase 0.0282 0.316 0.3872
Brugia malayi Intermediate filament tail domain containing protein 0.0032 0.0193 0.0224
Loa Loa (eye worm) dihydrofolate reductase 0.0417 0.4755 0.6128
Echinococcus granulosus dihydrofolate reductase 0.0417 0.4755 0.6128
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0417 0.4755 0.5997
Brugia malayi thymidylate synthase 0.0671 0.776 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0186 0.024
Loa Loa (eye worm) transcription factor SMAD2 0.0139 0.147 0.1894
Echinococcus multilocularis dihydrofolate reductase 0.0417 0.4755 0.6128
Mycobacterium tuberculosis Hypothetical protein 0.0319 0.3597 0.095
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0671 0.776 1
Brugia malayi MH2 domain containing protein 0.0139 0.147 0.1873
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0032 0.0193 0.0248
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.002 0.0025
Brugia malayi Dihydrofolate reductase 0.0417 0.4755 0.6118
Loa Loa (eye worm) intermediate filament protein 0.0032 0.0193 0.0248
Trichomonas vaginalis conserved hypothetical protein 0.0319 0.3597 0.5
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0671 0.776 1
Schistosoma mansoni dihydrofolate reductase 0.0417 0.4755 0.6029
Echinococcus multilocularis musashi 0.0032 0.0193 0.0248
Echinococcus granulosus lamin 0.0032 0.0193 0.0248
Brugia malayi hypothetical protein 0.0319 0.3597 0.4622
Brugia malayi intermediate filament protein 0.0032 0.0193 0.0224
Brugia malayi dihydrofolate reductase family protein 0.0417 0.4755 0.6118
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0861 1 1
Schistosoma mansoni aspartate carbamoyltransferase 0.0037 0.0254 0.0081
Mycobacterium ulcerans thymidylate synthase 0.0671 0.776 1
Onchocerca volvulus 0.0671 0.776 1
Echinococcus granulosus thymidylate synthase 0.0671 0.776 1
Echinococcus granulosus lamin dm0 0.0032 0.0193 0.0248
Echinococcus multilocularis thymidylate synthase 0.0671 0.776 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0861 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0139 0.147 0.1894
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0861 1 1
Chlamydia trachomatis dihydrofolate reductase 0.0417 0.4755 0.5
Echinococcus multilocularis lamin 0.0032 0.0193 0.0248
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0861 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0417 0.4755 0.3468
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0671 0.776 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0861 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.9 nM Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line ChEMBL. 14505681
IC50 (functional) = 3.9 nM Vanilloid receptor subtype 1 antagonist activity based on its ability to block capsaicin-induced (CAP) activation of the rat VR1 channel in a HEK293 cell line ChEMBL. 14505681
IC50 (functional) = 17.2 nM Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line ChEMBL. 14505681
IC50 (functional) = 17.2 nM Vanilloid receptor subtype 1 antagonist activity based on its ability to block low pH-induced activation of the rat VR1 channel in a HEK293 cell line ChEMBL. 14505681

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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