Detailed information for compound 1835003

Basic information

Technical information
  • TDR Targets ID: 1835003
  • Name: 3-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-met hylsulfanylpyrido[2,1-b]pyrimidin-4-imine
  • MW: 393.911 | Formula: C17H16ClN3O2S2
  • H donors: 0 H acceptors: 2 LogP: 3.29 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1nc2ccccn2c(=N)c1S(=O)(=O)c1cc(C)c(cc1C)Cl
  • InChi: 1S/C17H16ClN3O2S2/c1-10-9-13(11(2)8-12(10)18)25(22,23)15-16(19)21-7-5-4-6-14(21)20-17(15)24-3/h4-9,19H,1-3H3
  • InChiKey: MUEZMSLOVAZPOA-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-(4-chloro-2,5-dimethyl-phenyl)sulfonyl-2-methylsulfanyl-pyrido[2,1-b]pyrimidin-4-imine
  • 3-(4-chloro-2,5-dimethylphenyl)sulfonyl-2-(methylthio)-4-pyrido[2,1-b]pyrimidinimine
  • [3-(4-chloro-2,5-dimethyl-phenyl)sulfonyl-2-(methylthio)pyrido[2,1-b]pyrimidin-4-ylidene]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens 5-hydroxytryptamine (serotonin) receptor 6, G protein-coupled Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus tm gpcr rhodopsin Get druggable targets OG5_145685 All targets in OG5_145685
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily Get druggable targets OG5_145685 All targets in OG5_145685

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
Leishmania major dihydrofolate reductase-thymidylate synthase 0.3115 0.5303 0.5
Schistosoma mansoni tyrosine kinase 0.0556 0.0823 0.0823
Echinococcus granulosus tyrosine protein kinase Lyn 0.0087 0.0002 0.0002
Onchocerca volvulus Netrin receptor homolog 0.0127 0.0072 0.0655
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0717 0.1106 0.1106
Loa Loa (eye worm) hypothetical protein 0.0127 0.0072 0.0072
Echinococcus granulosus thymidylate synthase 0.0717 0.1106 0.1106
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0127 0.0072 0.0072
Loa Loa (eye worm) hypothetical protein 0.0127 0.0072 0.0072
Echinococcus multilocularis Ankyrin 0.0127 0.0072 0.0072
Schistosoma mansoni tyrosine kinase 0.0567 0.0843 0.0843
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.3115 0.5303 0.5
Echinococcus multilocularis netrin receptor unc 5 0.0127 0.0072 0.0072
Brugia malayi Death domain containing protein 0.0127 0.0072 0.0072
Brugia malayi Protein kinase domain containing protein 0.0128 0.0075 0.0075
Schistosoma mansoni netrin receptor unc5 0.0127 0.0072 0.0072
Echinococcus granulosus tm gpcr rhodopsin 0.1003 0.1606 0.1606
Echinococcus granulosus Ankyrin 0.0127 0.0072 0.0072
Brugia malayi hypothetical protein 0.0341 0.0448 0.0448
Brugia malayi Immunoglobulin I-set domain containing protein 0.0127 0.0072 0.0072
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0127 0.0072 0.0072
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0717 0.1106 0.0689
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.3115 0.5303 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.3115 0.5303 1
Echinococcus multilocularis tyrosine protein kinase shark 0.0567 0.0843 0.0843
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.3115 0.5303 0.5
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.1003 0.1606 0.1606
Echinococcus granulosus netrin receptor unc 5 0.0127 0.0072 0.0072
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0127 0.0072 0.0072
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.3115 0.5303 0.5
Brugia malayi Uncoordinated protein 44 0.0127 0.0072 0.0072
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0127 0.0072 0.0072
Schistosoma mansoni ankyrin 23/unc44 0.0127 0.0072 0.0072
Loa Loa (eye worm) thymidylate synthase 0.0717 0.1106 0.1106
Schistosoma mansoni hypothetical protein 0.0127 0.0072 0.0072
Onchocerca volvulus 0.0717 0.1106 1
Brugia malayi thymidylate synthase 0.0717 0.1106 0.1106
Echinococcus granulosus death domain containing protein 0.0127 0.0072 0.0072
Echinococcus multilocularis thymidylate synthase 0.0717 0.1106 0.1106
Echinococcus granulosus tyrosine protein kinase shark 0.0567 0.0843 0.0843
Trichomonas vaginalis conserved hypothetical protein 0.0341 0.0448 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 50 nM Displacement of [3H]LSD from human cloned 5-HT6 receptor expressed in HeLa cells ChEMBL. 24495863
Inhibition (binding) Antagonist activity at human cloned 5-HT6 receptor expressed in HeLa cells assessed as inhibition of 5-HT-stimulated conversion of [alpha-33P]ATP to [33P]cAMP ChEMBL. 24495863
T1/2 (ADMET) = 4.1 min Half life in human liver microsomes at 0.5 uM in presence of NADPH ChEMBL. 24495863

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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