Detailed information for compound 1983284

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 538.615 | Formula: C31H31FN6O2
  • H donors: 2 H acceptors: 3 LogP: 5.3 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cccc(c1CN1CC(CCC1C1CC1)NC(=O)c1ccc2c(c1)c(n[nH]2)c1ccc2n(c1)ccn2)F
  • InChi: 1S/C31H31FN6O2/c1-40-28-4-2-3-25(32)24(28)18-38-17-22(9-11-27(38)19-5-6-19)34-31(39)20-7-10-26-23(15-20)30(36-35-26)21-8-12-29-33-13-14-37(29)16-21/h2-4,7-8,10,12-16,19,22,27H,5-6,9,11,17-18H2,1H3,(H,34,39)(H,35,36)
  • InChiKey: YDTYYMZZBCKIOD-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
Mus musculus mitogen-activated protein kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440,map kinase Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum ko:K04371 extracellular signal-regulated kinase 1/2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase-like orf Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 2, putative Get druggable targets OG5_126781 All targets in OG5_126781
Brugia malayi MAP kinase sur-1 Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania mexicana mitogen-activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense protein kinase, putative,tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma brucei gambiense mitogen-activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus granulosus mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen-activated protein kinase 4 Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma congolense tyrosine protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium hominis MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania braziliensis mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania donovani mitogen activated protein kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Echinococcus multilocularis mitogen activated protein kinase 3 Get druggable targets OG5_126781 All targets in OG5_126781
Giardia lamblia Kinase, CMGC MAPK Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans MAP kinase implicated in PKC1-controlled signalling pathway Get druggable targets OG5_126781 All targets in OG5_126781
Candida albicans Serine/threonine protein kinase of MAP kinase family Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania infantum mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma japonicum Mitogen-activated protein kinase 3, putative Get druggable targets OG5_126781 All targets in OG5_126781
Cryptosporidium parvum MAPK, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen activated protein kinase 4, putative Get druggable targets OG5_126781 All targets in OG5_126781
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_126781 All targets in OG5_126781
Leishmania major mitogen activated protein kinase, putative,map kinase, putative Get druggable targets OG5_126781 All targets in OG5_126781
Trypanosoma cruzi mitogen-activated protein kinase 11, putative Get druggable targets OG5_126781 All targets in OG5_126781
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 1 358 aa 361 aa 33.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0101 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0101 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0101 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0101 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0101 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0101 0.5 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0101 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0101 0.5 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0101 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0101 0.5 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0101 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0101 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0101 0.5 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0101 0.5 0.5
Onchocerca volvulus 0.0101 0.5 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0101 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0101 0.5 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0101 0.5 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0101 0.5 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0101 0.5 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0101 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0101 0.5 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0101 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0101 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0101 0.5 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0101 0.5 0.5
Schistosoma mansoni coup transcription factor 0.0101 0.5 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0101 0.5 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0101 0.5 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0101 0.5 0.5
Schistosoma mansoni thyroid hormone receptor 0.0101 0.5 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0101 0.5 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0101 0.5 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0101 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0101 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0101 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0101 0.5 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0101 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0101 0.5 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0101 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0101 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0101 0.5 0.5
Brugia malayi nuclear hormone receptor 0.0101 0.5 0.5
Brugia malayi steroid hormone receptor 0.0101 0.5 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0101 0.5 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0101 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0101 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0101 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0101 0.5 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0101 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0101 0.5 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0101 0.5 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0101 0.5 0.5
Echinococcus granulosus FTZ F1 alpha 0.0101 0.5 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0101 0.5 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0101 0.5 0.5
Brugia malayi nuclear receptor NHR-88 0.0101 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0101 0.5 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0101 0.5 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0101 0.5 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0101 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0101 0.5 0.5
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0101 0.5 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0101 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0101 0.5 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0101 0.5 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0101 0.5 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0101 0.5 0.5
Schistosoma mansoni nuclear hormone receptor 0.0101 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0101 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 49.32 nM BindingDB_Patents: IMAP Assay. Condition 1: Activated ERK2 activity was also determined in the IMAP assay format using the procedure outlined above. 1 µl of 25× compound was added to 140 of kinase buffer containing 0.25 ng fully phosphorylated, active Mouse ERK2 protein. Following a 30 minute incubation, the reactions were initiated by addition of 10 µl of kinase buffer containing 1 µM ERK2 IMAP substrate peptide (0.9 µM unlabeled IPTTPITTTYFFFK-CONH2 and 100 nM IPTTPITTTYFFFK(5-carboxyfluorescein)-CONH2) and 30 µM ATP. Reactions proceeded for 30 minutes before termination by addition of 60 µl IMAP detection beads in binding buffer. Plates were read as above after 30 minute binding equilibration. Active compounds were reconfirmed in an independent assay. ChEMBL. No reference

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

No literature references available for this target.

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