Detailed information for compound 1760621

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 523.271 | Formula: C21H16F2IN3O3
  • H donors: 3 H acceptors: 2 LogP: 4.45 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(=O)Nc1ccc(cc1)Oc1cc(F)cc(c1C(=O)N)Nc1ccc(cc1F)I
  • InChi: 1S/C21H16F2IN3O3/c1-11(28)26-14-3-5-15(6-4-14)30-19-9-12(22)8-18(20(19)21(25)29)27-17-7-2-13(24)10-16(17)23/h2-10,27H,1H3,(H2,25,29)(H,26,28)
  • InChiKey: SQSPYUBWJXOLHW-UHFFFAOYSA-N  

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 kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 Get druggable targets OG5_127304 All targets in OG5_127304
Cryptosporidium parvum protein kinase NPK2 Get druggable targets OG5_127304 All targets in OG5_127304
Candida albicans member of the HOG1 MAPK cascade Get druggable targets OG5_127304 All targets in OG5_127304
Leishmania mexicana protein kinase, putative,mitogen activated protein kinase, putative Get druggable targets OG5_127304 All targets in OG5_127304
Candida albicans likely MAP kinase kinase that can functionally substitute for S. cerevisiae STE7 (YDL159W) Get druggable targets OG5_127304 All targets in OG5_127304
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127304 All targets in OG5_127304
Echinococcus granulosus dual specificity mitogen activated protein Get druggable targets OG5_127304 All targets in OG5_127304
Trypanosoma congolense mitogen-activated protein kinase kinase 5 Get druggable targets OG5_127304 All targets in OG5_127304
Leishmania donovani mitogen-activated protein kinase kinase 5 Get druggable targets OG5_127304 All targets in OG5_127304
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127304 All targets in OG5_127304
Cryptosporidium hominis protein kinase NPK2 (EC 2.7.1.-) Get druggable targets OG5_127304 All targets in OG5_127304
Trypanosoma brucei gambiense protein kinase, putative,MAP kinase kinase, putative Get druggable targets OG5_127304 All targets in OG5_127304
Schistosoma mansoni protein kinase Get druggable targets OG5_127304 All targets in OG5_127304
Leishmania infantum mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 Get druggable targets OG5_127304 All targets in OG5_127304
Trypanosoma cruzi mitogen-activated protein kinase kinase 5 Get druggable targets OG5_127304 All targets in OG5_127304
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127304 All targets in OG5_127304
Candida albicans likely MAP kinase kinase that can functionally substitute for S. cerevisiae STE7 (YDL159W) Get druggable targets OG5_127304 All targets in OG5_127304
Giardia lamblia Kinase, STE STE20 Get druggable targets OG5_127304 All targets in OG5_127304
Brugia malayi Dual specificity mitogen-activated protein kinase kinase mek-2 Get druggable targets OG5_127304 All targets in OG5_127304
Schistosoma japonicum Dual specificity mitogen-activated protein kinase kinase 1, putative Get druggable targets OG5_127304 All targets in OG5_127304
Leishmania major mitogen-activated protein kinase kinase 5, putative;with=GeneDB:LmxM36.0860 Get druggable targets OG5_127304 All targets in OG5_127304
Loa Loa (eye worm) STE/STE7/MEK1 protein kinase Get druggable targets OG5_127304 All targets in OG5_127304
Schistosoma japonicum Dual specificity mitogen-activated protein kinase kinase 2, putative Get druggable targets OG5_127304 All targets in OG5_127304
Trypanosoma brucei mitogen-activated protein kinase kinase 5 Get druggable targets OG5_127304 All targets in OG5_127304
Echinococcus multilocularis dual specificity mitogen activated protein Get druggable targets OG5_127304 All targets in OG5_127304

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 multilocularis nuclear receptor 2DBD gamma 0.0211 0.0522 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0211 0.0522 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0211 0.0522 1
Echinococcus granulosus FTZ F1 alpha 0.0211 0.0522 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0211 0.0522 0.0557
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0211 0.0522 0.0557
Loa Loa (eye worm) hypothetical protein 0.0211 0.0522 0.0557
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0211 0.0522 0.0557
Loa Loa (eye worm) hypothetical protein 0.0211 0.0522 0.0557
Brugia malayi nuclear receptor NHR-88 0.0211 0.0522 0.0557
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0211 0.0522 1
Schistosoma mansoni retinoic acid receptor RXR 0.0211 0.0522 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0211 0.0522 0.0557
Echinococcus granulosus ecdysone induced protein 78C 0.0211 0.0522 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0211 0.0522 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0211 0.0522 0.0557
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0211 0.0522 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0211 0.0522 0.0557
Loa Loa (eye worm) hypothetical protein 0.1738 0.885 0.9443
Loa Loa (eye worm) hypothetical protein 0.0211 0.0522 0.0557
Brugia malayi Steroid receptor seven-up type 2 0.0211 0.0522 0.0557
Brugia malayi ecdysteroid receptor 0.0211 0.0522 0.0557
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0211 0.0522 1
Brugia malayi Nuclear hormone receptor-like 1 0.0211 0.0522 0.0557
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0211 0.0522 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0211 0.0522 1
Loa Loa (eye worm) hypothetical protein 0.0211 0.0522 0.0557
Echinococcus multilocularis FTZ F1 alpha 0.0211 0.0522 1
Loa Loa (eye worm) hypothetical protein 0.0211 0.0522 0.0557
Schistosoma mansoni coup transcription factor 0.0211 0.0522 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0211 0.0522 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0211 0.0522 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0211 0.0522 0.0557
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0211 0.0522 0.0557
Loa Loa (eye worm) steroid hormone receptor 0.0211 0.0522 0.0557
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0211 0.0522 0.0557
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0211 0.0522 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.1834 0.9372 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0211 0.0522 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0211 0.0522 1
Brugia malayi nuclear hormone receptor 0.0211 0.0522 0.0557
Schistosoma mansoni steroid hormone receptor ad4bp 0.0211 0.0522 1
Loa Loa (eye worm) hypothetical protein 0.0211 0.0522 0.0557
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0211 0.0522 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0211 0.0522 0.0557
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0211 0.0522 0.0557
Brugia malayi steroid hormone receptor 0.0211 0.0522 0.0557
Schistosoma mansoni RAR-like nuclear receptor 0.0211 0.0522 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0211 0.0522 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0211 0.0522 0.0557
Brugia malayi photoreceptor-specific nuclear receptor 0.0211 0.0522 0.0557
Schistosoma mansoni thyroid hormone receptor 0.0211 0.0522 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0211 0.0522 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0211 0.0522 0.0557
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0211 0.0522 0.0557
Brugia malayi nuclear hormone receptor 0.1834 0.9372 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0211 0.0522 0.0557
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0211 0.0522 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0211 0.0522 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0211 0.0522 0.0557
Schistosoma mansoni nuclear hormone receptor 0.0211 0.0522 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0211 0.0522 0.0557
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0211 0.0522 0.0557
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0211 0.0522 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0211 0.0522 0.0557
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0211 0.0522 0.0557
Loa Loa (eye worm) hypothetical protein 0.0211 0.0522 0.0557
Loa Loa (eye worm) hypothetical protein 0.0211 0.0522 0.0557
Schistosoma mansoni thyroid hormone receptor 0.0211 0.0522 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0211 0.0522 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 539 nM Inhibition of MEK1 (unknown origin) after 2 hrs by fluorescence assay ChEMBL. 23474388
IC50 (functional) = 808 nM Antiproliferative activity against human A375 cells expressing BRAF V600E mutant after 72 hrs by Cell titer-glo assay ChEMBL. 23474388

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23474388

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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