Detailed information for compound 223544

Basic information

Technical information
  • TDR Targets ID: 223544
  • Name: 6-(2-chloro-4-fluorophenyl)sulfanyl-1-(2,6-di chlorophenyl)-3,4-dihydropyrido[3,2-d]pyrimid in-2-one
  • MW: 454.733 | Formula: C19H11Cl3FN3OS
  • H donors: 1 H acceptors: 2 LogP: 5.59 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)Cl)Sc1ccc2c(n1)CNC(=O)N2c1c(Cl)cccc1Cl
  • InChi: 1S/C19H11Cl3FN3OS/c20-11-2-1-3-12(21)18(11)26-15-5-7-17(25-14(15)9-24-19(26)27)28-16-6-4-10(23)8-13(16)22/h1-8H,9H2,(H,24,27)
  • InChiKey: WDCXQMIUZVKFEE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-(2-chloro-4-fluoro-phenyl)sulfanyl-1-(2,6-dichlorophenyl)-3,4-dihydropyrido[3,2-d]pyrimidin-2-one
  • 6-[(2-chloro-4-fluorophenyl)thio]-1-(2,6-dichlorophenyl)-3,4-dihydropyrido[3,2-d]pyrimidin-2-one
  • 6-[(2-chloro-4-fluoro-phenyl)thio]-1-(2,6-dichlorophenyl)-3,4-dihydropyrido[3,2-d]pyrimidin-2-one
  • 6-(2-chloro-4-fluorophenyl)sulfanyl-1-(2,6-dichlorophenyl)-3,4-dihydropyrido[2,3-e]pyrimidin-2-one
  • 6-(2-chloro-4-fluoro-phenyl)sulfanyl-1-(2,6-dichlorophenyl)-3,4-dihydropyrido[2,3-e]pyrimidin-2-one
  • 6-[(2-chloro-4-fluorophenyl)thio]-1-(2,6-dichlorophenyl)-3,4-dihydropyrido[2,3-e]pyrimidin-2-one
  • 6-[(2-chloro-4-fluoro-phenyl)thio]-1-(2,6-dichlorophenyl)-3,4-dihydropyrido[2,3-e]pyrimidin-2-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase 14 Starlite/ChEMBL References
Homo sapiens mitogen-activated protein kinase 11 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma cruzi mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania donovani mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei gambiense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania infantum mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania braziliensis mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus granulosus mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania mexicana mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase Get druggable targets OG5_128610 All targets in OG5_128610
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Schistosoma japonicum ko:K04441 p38 MAP kinase, putative Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 11 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma congolense mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Echinococcus multilocularis mitogen activated protein kinase 14 Get druggable targets OG5_128610 All targets in OG5_128610
Brugia malayi P38 map kinase family protein 2 Get druggable targets OG5_128610 All targets in OG5_128610
Trypanosoma brucei mitogen-activated protein kinase 3, putative Get druggable targets OG5_128610 All targets in OG5_128610
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 11 364 aa 361 aa 33.0 %
Trypanosoma brucei mitogen-activated protein kinase 5 mitogen-activated protein kinase 14 360 aa 336 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0304 0.4103 0.4096
Mycobacterium tuberculosis Hypothetical protein 0.0247 0.3305 0.4418
Echinococcus granulosus fatty acid amide hydrolase 1 0.0086 0.1071 0.1421
Plasmodium falciparum replication protein A1, large subunit 0.0018 0.0121 0.011
Trichomonas vaginalis conserved hypothetical protein 0.0247 0.3305 1
Onchocerca volvulus 0.0519 0.7094 1
Loa Loa (eye worm) replication factor A 73 kDa subunit 0.0038 0.0399 0.052
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0727 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0519 0.7094 0.9501
Brugia malayi hypothetical protein 0.0247 0.3305 0.4418
Echinococcus multilocularis mitogen activated protein kinase 14 0.0304 0.4103 0.5488
Entamoeba histolytica replication factor A protein 1, putative 0.0016 0.0095 0.5
Echinococcus multilocularis replication protein A 70 kDa DNA binding 0.0038 0.0399 0.052
Echinococcus multilocularis mitogen activated protein kinase 14 0.0304 0.4103 0.5488
Brugia malayi dihydrofolate reductase family protein 0.0546 0.7466 1
Toxoplasma gondii replication factor-a protein 1 (rpa1) subfamily protein 0.0018 0.0121 0.0121
Wolbachia endosymbiont of Brugia malayi aspartyl/glutamyl-tRNA amidotransferase subunit A 0.001 0.0011 0.5
Echinococcus granulosus mitogen activated protein kinase 11 0.0304 0.4103 0.5488
Treponema pallidum aspartyl/glutamyl-tRNA amidotransferase subunit A 0.001 0.0011 0.5
Brugia malayi amidase 0.0086 0.1071 0.1421
Loa Loa (eye worm) hypothetical protein 0.0086 0.1071 0.1421
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0304 0.4103 0.4096
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0727 1 1
Echinococcus granulosus fatty acid amide hydrolase 1 0.0086 0.1071 0.1421
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0546 0.7466 1
Mycobacterium ulcerans thymidylate synthase 0.0519 0.7094 0.9501
Schistosoma mansoni dihydrofolate reductase 0.0546 0.7466 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0086 0.1071 0.1421
Echinococcus multilocularis thymidylate synthase 0.0519 0.7094 0.9501
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0727 1 1
Brugia malayi Dihydrofolate reductase 0.0546 0.7466 1
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0036 0.0373 0.0789
Leishmania major replication factor A, 51kDa subunit, putative 0.0018 0.0121 0.011
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0247 0.3305 0.3297
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0519 0.7094 0.9501
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0304 0.4103 0.5488
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0086 0.1071 0.1421
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0546 0.7466 1
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0304 0.4103 0.4096
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0304 0.4103 0.4096
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0727 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0519 0.7094 0.9501
Schistosoma mansoni amidase 0.0086 0.1071 0.1421
Echinococcus multilocularis mitogen activated protein kinase 11 0.0304 0.4103 0.5488
Trypanosoma cruzi Replication factor A protein 1 0.0018 0.0121 0.011
Plasmodium vivax replication protein A1, large subunit, putative 0.0018 0.0121 0.011
Schistosoma mansoni replication factor A 1 rfa1 0.0038 0.0399 0.052
Echinococcus multilocularis dihydrofolate reductase 0.0546 0.7466 1
Schistosoma mansoni fatty-acid amide hydrolase 0.0086 0.1071 0.1421
Echinococcus granulosus mitogen activated protein kinase 14 0.0304 0.4103 0.5488
Echinococcus granulosus thymidylate synthase 0.0519 0.7094 0.9501
Echinococcus granulosus dihydrofolate reductase 0.0546 0.7466 1
Echinococcus multilocularis mitogen activated protein kinase 11 0.0304 0.4103 0.5488
Chlamydia trachomatis dihydrofolate reductase 0.0546 0.7466 1
Brugia malayi thymidylate synthase 0.0519 0.7094 0.9501
Brugia malayi P38 map kinase family protein 2 0.0304 0.4103 0.5488
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0038 0.0399 0.0871
Loa Loa (eye worm) thymidylate synthase 0.0519 0.7094 0.9501
Brugia malayi replication factor A 73 kDa subunit 0.0038 0.0399 0.052
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0038 0.0399 0.0871
Loa Loa (eye worm) dihydrofolate reductase 0.0546 0.7466 1
Echinococcus granulosus replication protein A 70 kDa DNA binding 0.0038 0.0399 0.052
Trypanosoma brucei Replication factor A protein 1 0.0018 0.0121 0.011
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0727 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0546 0.7466 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11 nM Inhibitory activity against Mitogen-activated protein kinase p38 alpha ChEMBL. 14592489
IC50 (binding) = 11 nM Inhibitory activity against Mitogen-activated protein kinase p38 alpha ChEMBL. 14592489
IC50 (binding) < 30 nM Inhibitory activity against Mitogen-activated protein kinase p38 alpha ChEMBL. 14592489
IC50 (binding) < 30 nM Inhibitory activity against Mitogen-activated protein kinase p38 alpha ChEMBL. 14592489
IC50 (binding) = 57 nM Inhibitory activity against mitogen-activated protein kinase p38 beta ChEMBL. 14592489
IC50 (binding) = 57 nM Inhibitory activity against mitogen-activated protein kinase p38 beta ChEMBL. 14592489

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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