Detailed information for compound 182763

Basic information

Technical information
  • TDR Targets ID: 182763
  • Name: N-benzyl-4-[5-(4-fluorophenyl)-2-[(4-methylsu lfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl ]pyridin-2-amine
  • MW: 528.663 | Formula: C29H25FN4OS2
  • H donors: 2 H acceptors: 3 LogP: 6.52 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(cc1)c1nc([nH]c1c1ccnc(c1)NCc1ccccc1)SCc1ccc(cc1)[S+](C)[O-]
  • InChi: 1S/C29H25FN4OS2/c1-37(35)25-13-7-21(8-14-25)19-36-29-33-27(22-9-11-24(30)12-10-22)28(34-29)23-15-16-31-26(17-23)32-18-20-5-3-2-4-6-20/h2-17H,18-19H2,1H3,(H,31,32)(H,33,34)
  • InChiKey: KVXOCOUVUJHXOI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-benzyl-4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylthio]-1H-imidazol-4-yl]-2-pyridinamine
  • 4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylsulfanyl]-1H-imidazol-4-yl]-N-(phenylmethyl)pyridin-2-amine
  • benzyl-[4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylbenzyl)thio]-1H-imidazol-4-yl]-2-pyridyl]amine
  • 4-[5-(4-fluorophenyl)-2-[(4-methylsulfinylphenyl)methylthio]-1H-imidazol-4-yl]-N-(phenylmethyl)-2-pyridinamine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens mitogen-activated protein kinase 13 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis mitogen activated protein kinase 14 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
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 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
Trypanosoma brucei mitogen-activated protein kinase 3, putative 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
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
Trypanosoma congolense 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
Trypanosoma brucei gambiense mitogen-activated protein kinase 3, putative 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
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 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
Candida albicans MAP kinase involved in osmoregulation 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
Echinococcus granulosus mitogen activated protein kinase 11 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
Leishmania braziliensis mitogen-activated protein kinase 3, putative,map 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 13 365 aa 366 aa 30.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 0.0785 0.0785
Trypanosoma cruzi macrophage infectivity potentiator, precursor, putative 0.0216 0.1191 0.1213
Echinococcus multilocularis stress induced phosphoprotein 1 0.0033 0.0027 0.0027
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, putative 0.0216 0.1191 0.1191
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.1381 0.8624 0.8624
Loa Loa (eye worm) hypothetical protein 0.0033 0.0027 0.0028
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1567 0.9815 1
Schistosoma mansoni hypothetical protein 0.0216 0.1191 0.1191
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 0.0785 0.0785
Trypanosoma brucei TPR-repeat-containing chaperone protein DNAJ, putative 0.0033 0.0027 0.0028
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1596 1 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type (slyD) 0.0216 0.1191 0.1213
Onchocerca volvulus 0.0216 0.1191 0.9778
Trichomonas vaginalis conserved hypothetical protein 0.0216 0.1191 0.1213
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1567 0.9815 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0216 0.1191 0.1213
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-13 0.0216 0.1191 0.1213
Echinococcus granulosus FK506 binding protein 8 38 kDa 0.0216 0.1191 0.1191
Echinococcus multilocularis FK506 binding protein 8, 38 kDa 0.0245 0.1376 0.1376
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 0.0785 0.08
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 0.0785 0.0785
Loa Loa (eye worm) hypothetical protein 0.1356 0.8466 0.8626
Echinococcus multilocularis 0.0216 0.1191 0.1191
Schistosoma mansoni immunophilin 0.1596 1 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.1567 0.9815 1
Echinococcus granulosus mitogen activated protein kinase 14 0.0152 0.0785 0.0785
Leishmania major peptidyl-prolyl cis-trans isomerase, putative 0.0216 0.1191 0.1213
Mycobacterium tuberculosis Probable trigger factor (TF) protein Tig 0.0216 0.1191 0.5
Trypanosoma brucei FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0216 0.1191 0.1213
Schistosoma mansoni fk506 binding protein 0.0216 0.1191 0.1191
Mycobacterium leprae PROBABLE TRIGGER FACTOR (TF) PROTEIN TIG 0.0216 0.1191 0.5
Schistosoma mansoni DNAj homolog subfamily C member 0.0033 0.0027 0.0027
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0216 0.1191 0.1213
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.1567 0.9815 0.9815
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0216 0.1191 0.1213
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0152 0.0785 0.08
Schistosoma mansoni DNAj homolog subfamily C member 0.0033 0.0027 0.0027
Trypanosoma brucei hypothetical protein, conserved 0.0216 0.1191 0.1213
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0216 0.1191 0.5
Trypanosoma cruzi FKBP-type peptidylprolyl cis-trans isomerase, putative 0.0216 0.1191 0.1213
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.1567 0.9815 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1567 0.9815 1
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0152 0.0785 0.08
Chlamydia trachomatis peptidyl-prolyl cis-trans isomerase 0.0216 0.1191 0.5
Toxoplasma gondii peptidyl-prolyl isomerase FKBP12, putative 0.0216 0.1191 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0216 0.1191 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0216 0.1191 0.1213
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-33, BmFKBP-33 0.0216 0.1191 0.121
Trichomonas vaginalis conserved hypothetical protein 0.0216 0.1191 0.1213
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-30 0.0216 0.1191 0.1213
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.1567 0.9815 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.1381 0.8624 0.8624
Giardia lamblia Hypothetical protein 0.0216 0.1191 0.1213
Loa Loa (eye worm) FKBP5 protein 0.1567 0.9815 1
Trichomonas vaginalis immunophilin, putative 0.1567 0.9815 1
Onchocerca volvulus 0.022 0.1218 1
Schistosoma mansoni immunophilin 0.1596 1 1
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.1567 0.9815 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0216 0.1191 1
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.1567 0.9815 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0216 0.1191 0.1213
Leishmania major hypothetical protein, conserved 0.0033 0.0027 0.0028
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 0.0785 0.08
Trypanosoma brucei macrophage infectivity potentiator, precursor, putative 0.0216 0.1191 0.1213
Wolbachia endosymbiont of Brugia malayi FKBP-type peptidylprolyl isomerase 0.0216 0.1191 0.5
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0216 0.1191 0.1213
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.1567 0.9815 1
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.1596 1 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0216 0.1191 0.1213
Plasmodium vivax peptidyl-prolyl cis-trans isomerase, putative 0.0216 0.1191 0.1213
Leishmania major peptidyl-prolyl cis-trans isomerase, macrophage infectivity potentiator precursor, putative 0.0216 0.1191 0.1213
Onchocerca volvulus 0.0033 0.0027 0.0224
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0216 0.1191 0.1191
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-30, BmFKBP-30 0.0216 0.1191 0.121
Echinococcus multilocularis fk506 binding protein 0.1567 0.9815 0.9815
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1567 0.9815 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.1567 0.9815 1
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase, putative 0.0216 0.1191 0.1213
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.1596 1 1
Trichomonas vaginalis fk506-binding protein, putative 0.1567 0.9815 1
Trichomonas vaginalis fk506-binding protein, putative 0.0216 0.1191 0.1213
Trichomonas vaginalis fk506-binding protein, putative 0.0216 0.1191 0.1213
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0152 0.0785 0.08
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-13, BmFKBP-13 0.0216 0.1191 0.121
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-33 0.0216 0.1191 0.1213
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 0.0785 0.0785
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.1572 0.9842 1
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.1567 0.9815 1
Trichomonas vaginalis fk506 binding protein, putative 0.0216 0.1191 0.1213
Leishmania major fk506-binding protein 1-like protein 0.1567 0.9815 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.1567 0.9815 1
Leishmania major peptidylprolyl isomerase-like protein 0.1567 0.9815 1
Toxoplasma gondii peptidyl-prolyl cis-trans isomerase, FKBP-type domain-containing protein 0.0216 0.1191 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.1567 0.9815 0.9815
Leishmania major stress-inducible protein STI1 homolog 0.0033 0.0027 0.0028
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.1567 0.9815 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.1567 0.9815 0.9973
Echinococcus granulosus FK506 binding protein 2 0.0216 0.1191 0.1191
Schistosoma mansoni immunophilin 0.1381 0.8624 0.8624
Brugia malayi P38 map kinase family protein 2 0.0152 0.0785 0.0797
Leishmania major FKBP-type peptidyl-prolyl cis-trans isomerase, putative 0.0216 0.1191 0.1213
Echinococcus granulosus mitogen activated protein kinase 11 0.0152 0.0785 0.0785
Echinococcus granulosus stress induced phosphoprotein 1 0.0033 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.0216 0.1191 0.1213
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.1567 0.9815 1
Trichomonas vaginalis O-linked N-acetylglucosamine transferase, ogt, putative 0.0033 0.0027 0.0028

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.47 uM Inhibitory activity against induction of IL-1-beta release in PBMCs ChEMBL. 12852754
IC50 (functional) = 0.47 uM Inhibitory activity against induction of IL-1-beta release in PBMCs ChEMBL. 12852754
IC50 (binding) = 1.45 uM Inhibitory activity against mitogen-activated protein kinase p38 at 10 e-4 to 10 e-8 M concentration ChEMBL. 12852754
IC50 (binding) = 1.45 uM Inhibitory activity against mitogen-activated protein kinase p38 at 10 e-4 to 10 e-8 M concentration ChEMBL. 12852754
IC50 (functional) = 2 uM Inhibitory activity of the compound against TNF-alpha release in PBM cells ChEMBL. 12852754
IC50 (functional) = 2 uM Inhibitory activity of the compound against TNF-alpha release in PBM cells ChEMBL. 12852754

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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