Detailed information for compound 1110473

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 350.638 | Formula: C16H13BrClNO
  • H donors: 0 H acceptors: 0 LogP: 4.59 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2c(cc1Cl)CCN=C2c1cccc(c1)Br
  • InChi: 1S/C16H13BrClNO/c1-20-15-9-13-10(8-14(15)18)5-6-19-16(13)11-3-2-4-12(17)7-11/h2-4,7-9H,5-6H2,1H3
  • InChiKey: NLBDGEQENFDEJW-UHFFFAOYSA-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
Homo sapiens mitogen-activated protein kinase 10 Starlite/ChEMBL References
Homo sapiens mitogen-activated protein kinase 14 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani mitogen-activated protein kinase 3, putative 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
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
Echinococcus granulosus c-Jun N-terminal kinases Get druggable targets OG5_129677 All targets in OG5_129677
Leishmania infantum 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
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
Schistosoma japonicum ko:K04440 c-Jun N-terminal kinase, putative Get druggable targets OG5_129677 All targets in OG5_129677
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
Candida albicans MAP kinase involved in osmoregulation Get druggable targets OG5_128610 All targets in OG5_128610
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129677 All targets in OG5_129677
Trypanosoma brucei mitogen-activated protein 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
Schistosoma japonicum IPR000164,Histone H3;IPR009072,Histone-fold,domain-containing Get druggable targets OG5_129677 All targets in OG5_129677
Echinococcus multilocularis mitogen activated protein kinase 11 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
Brugia malayi Stress-activated protein kinase jnk-1 Get druggable targets OG5_129677 All targets in OG5_129677
Echinococcus multilocularis c Jun NH2 terminal kinase Get druggable targets OG5_129677 All targets in OG5_129677
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase Get druggable targets OG5_129677 All targets in OG5_129677
Echinococcus granulosus 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
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 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 major 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 14 360 aa 336 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni fatty-acid amide hydrolase 0.1232 1 1
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0279 0.117 0.117
Mycobacterium ulcerans hypothetical protein 0.0772 0.5736 0.5
Plasmodium falciparum lysophospholipase, putative 0.0772 0.5736 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.1232 1 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0772 0.5736 0.5
Trypanosoma cruzi monoglyceride lipase, putative 0.0772 0.5736 1
Plasmodium vivax PST-A protein 0.0772 0.5736 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0772 0.5736 0.5
Plasmodium falciparum lysophospholipase, putative 0.0772 0.5736 0.5
Brugia malayi Stress-activated protein kinase jnk-1 0.0279 0.117 0.117
Mycobacterium tuberculosis Possible lysophospholipase 0.0772 0.5736 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0772 0.5736 0.5
Plasmodium falciparum esterase, putative 0.0772 0.5736 0.5
Schistosoma mansoni amidase 0.1232 1 1
Mycobacterium ulcerans lysophospholipase 0.0772 0.5736 0.5
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0279 0.117 0.117
Loa Loa (eye worm) hypothetical protein 0.1232 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0772 0.5736 0.5
Leishmania major monoglyceride lipase, putative 0.0772 0.5736 1
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0772 0.5736 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0772 0.5736 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0772 0.5736 0.5
Echinococcus multilocularis fatty acid amide hydrolase 1 0.1232 1 1
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0772 0.5736 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.1232 1 1
Echinococcus granulosus c-Jun N-terminal kinases 0.0279 0.117 0.117
Plasmodium falciparum lysophospholipase, putative 0.0772 0.5736 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0772 0.5736 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.1232 1 1
Trypanosoma brucei monoglyceride lipase, putative 0.0772 0.5736 1
Trichomonas vaginalis conserved hypothetical protein 0.0772 0.5736 0.5
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0772 0.5736 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0772 0.5736 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 4.8 Inhibition of histidine-tagged human recombinant p38alpha after 120 mins by TR-FRET assay ChEMBL. 19303774
IC50 (binding) = 5 Inhibition of N-terminal His(6)-tagged truncated human JNK3 transfected in baculovirus expression system by fluorescence anisotropy ChEMBL. 19303774

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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