Detailed information for compound 278802

Basic information

Technical information
  • TDR Targets ID: 278802
  • Name: propyl 2-(3-chlorophenyl)-4,6-diethyl-5-hexyl sulfanylcarbonylpyridine-3-carboxylate
  • MW: 476.071 | Formula: C26H34ClNO3S
  • H donors: 0 H acceptors: 3 LogP: 8.25 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCSC(=O)c1c(CC)nc(c(c1CC)C(=O)OCCC)c1cccc(c1)Cl
  • InChi: 1S/C26H34ClNO3S/c1-5-9-10-11-16-32-26(30)22-20(7-3)23(25(29)31-15-6-2)24(28-21(22)8-4)18-13-12-14-19(27)17-18/h12-14,17H,5-11,15-16H2,1-4H3
  • InChiKey: APMWCJWGZQDHJU-UHFFFAOYSA-N  

Network

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Synonyms

  • propyl 2-(3-chlorophenyl)-4,6-diethyl-5-hexylsulfanylcarbonyl-pyridine-3-carboxylate
  • 2-(3-chlorophenyl)-4,6-diethyl-5-[(hexylthio)-oxomethyl]-3-pyridinecarboxylic acid propyl ester
  • 2-(3-chlorophenyl)-4,6-diethyl-5-(hexylthio)carbonyl-nicotin propyl ester
  • 2-(3-chlorophenyl)-4,6-diethyl-5-(hexylthio)carbonyl-nicotinic acid propyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adenosine A3 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 granulosus dihydrofolate reductase 0.0563 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0387 0.6342 0.5
Brugia malayi Dihydrofolate reductase 0.0563 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0387 0.6342 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.0563 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0387 0.6342 0.5
Chlamydia trachomatis dihydrofolate reductase 0.0563 1 0.5
Onchocerca volvulus 0.0172 0.187 0.5
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0387 0.6342 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0563 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0172 0.187 0.187
Schistosoma mansoni dihydrofolate reductase 0.0563 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0563 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0563 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0082 0 0.5
Echinococcus multilocularis dihydrofolate reductase 0.0563 1 1
Brugia malayi thymidylate synthase 0.0172 0.187 0.187
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0387 0.6342 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0387 0.6342 0.5

Activities

Activity type Activity value Assay description Source Reference
Displacement (binding) = 10 % Displacement of specific [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes at 10 e-4M ChEMBL. 10052977
Displacement (binding) = 10 % Displacement of specific [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes at 10 e-4M ChEMBL. 10052977
Ki (binding) = 220 nM Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells ChEMBL. 10052977
Ki (binding) = 220 nM Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells ChEMBL. 10052977
Ki (binding) = 113000 nM Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes. ChEMBL. 10052977
Ki (binding) = 113000 nM Displacement of specific [3H]-CGS- 21680R-PIA binding to Adenosine A1 receptor in rat brain membranes. ChEMBL. 10052977
Log Ki (binding) = 6.66 uM Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells ChEMBL. 10052977
Log Ki (binding) = 6.66 uM Displacement of specific [125 I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK cells ChEMBL. 10052977
Ratio (binding) = 510 Ratio of binding affinities for rat A1 receptor against human A3 receptor, [Ki(rA1) / Ki (hA3)]. ChEMBL. 10052977

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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