Detailed information for compound 271201

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 344.382 | Formula: C22H17FN2O
  • H donors: 1 H acceptors: 1 LogP: 4.66 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1[nH]c(c(c1)c1ccc(cc1)F)c1ccncc1
  • InChi: 1S/C22H17FN2O/c1-26-19-8-4-16(5-9-19)21-14-20(15-2-6-18(23)7-3-15)22(25-21)17-10-12-24-13-11-17/h2-14,25H,1H3
  • InChiKey: VDNHZANZWRQIMI-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 14 Starlite/ChEMBL References
Homo sapiens glucagon receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Echinococcus multilocularis mitogen activated protein kinase 14 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 congolense 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:K04441 p38 MAP kinase, 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
Leishmania major 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
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 14 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
Leishmania braziliensis mitogen-activated protein kinase 3, putative,map 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
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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon receptor 477 aa 457 aa 25.4 %
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
Brugia malayi hypothetical protein 0.0097 0.0092 0.0094
Loa Loa (eye worm) DR-78 0.0086 0.0066 0.0068
Brugia malayi Nuclear hormone receptor-like 1 0.0097 0.0092 0.0094
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0183 0.031 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0183 0.031 1
Schistosoma mansoni coup transcription factor 0.0183 0.031 1
Loa Loa (eye worm) hypothetical protein 0.0183 0.031 0.0317
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0183 0.031 1
Brugia malayi orphan nuclear receptor NR2E1 0.0086 0.0066 0.0068
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0152 0.0231 0.0237
Echinococcus granulosus FTZ F1 alpha 0.0183 0.031 1
Brugia malayi steroid hormone receptor 0.0183 0.031 0.0317
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0183 0.031 0.0317
Loa Loa (eye worm) hypothetical protein 0.0097 0.0092 0.0094
Echinococcus granulosus ecdysone induced protein 78C 0.0183 0.031 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0183 0.031 0.0317
Loa Loa (eye worm) hypothetical protein 0.0183 0.031 0.0317
Schistosoma mansoni RAR-like nuclear receptor 0.0183 0.031 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.0066 0.0068
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0097 0.0092 0.1071
Brugia malayi photoreceptor-specific nuclear receptor 0.0183 0.031 0.0317
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0183 0.031 0.0317
Brugia malayi ecdysone receptor 0.0086 0.0066 0.0068
Loa Loa (eye worm) hypothetical protein 0.385 0.9539 0.9777
Brugia malayi Steroid receptor seven-up type 2 0.0183 0.031 0.0317
Brugia malayi hypothetical protein 0.0086 0.0066 0.0068
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0183 0.031 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0183 0.031 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0183 0.031 1
Loa Loa (eye worm) steroid hormone receptor 0.0183 0.031 0.0317
Loa Loa (eye worm) hypothetical protein 0.0086 0.0066 0.0068
Echinococcus multilocularis thyroid hormone receptor alpha 0.0183 0.031 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0183 0.031 0.0317
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0152 0.0231 0.5
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 0.0231 0.6778
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0183 0.031 0.0317
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 0.0231 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.0066 0.0068
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0183 0.031 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0086 0.0066 0.0068
Brugia malayi conserved hypotetical protein 0.0086 0.0066 0.0068
Loa Loa (eye worm) hypothetical protein 0.0086 0.0066 0.0068
Echinococcus multilocularis ecdysone induced protein 78C 0.0183 0.031 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.0066 0.0068
Loa Loa (eye worm) hypothetical protein 0.0086 0.0066 0.0068
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0183 0.031 0.0317
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0183 0.031 0.0317
Brugia malayi Nuclear hormone receptor-like 1 0.0183 0.031 0.0317
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0183 0.031 0.0317
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0097 0.0092 0.1071
Loa Loa (eye worm) hypothetical protein 0.0183 0.031 0.0317
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0097 0.0092 0.1071
Loa Loa (eye worm) hypothetical protein 0.0086 0.0066 0.0068
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0183 0.031 1
Loa Loa (eye worm) nuclear hormone receptor 0.0086 0.0066 0.0068
Brugia malayi hypothetical protein 0.0086 0.0066 0.0068
Loa Loa (eye worm) hypothetical protein 0.0183 0.031 0.0317
Brugia malayi nuclear receptor NHR-88 0.0086 0.0066 0.0068
Brugia malayi nuclear receptor NHR-67 0.0086 0.0066 0.0068
Loa Loa (eye worm) nuclear receptor nhr-7B 0.3937 0.9756 1
Loa Loa (eye worm) hypothetical protein 0.0086 0.0066 0.0068
Loa Loa (eye worm) hypothetical protein 0.0183 0.031 0.0317
Schistosoma mansoni retinoic acid receptor RXR 0.0183 0.031 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0183 0.031 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0183 0.031 0.0317
Loa Loa (eye worm) hypothetical protein 0.0086 0.0066 0.0068
Brugia malayi tailless protein 0.0086 0.0066 0.0068
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0183 0.031 1
Onchocerca volvulus Bile acid receptor homolog 0.0183 0.031 0.0245
Schistosoma mansoni steroid hormone receptor ad4bp 0.0183 0.031 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0097 0.0092 0.0094
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0183 0.031 1
Schistosoma mansoni thyroid hormone receptor 0.0183 0.031 1
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 0.0231 0.6778
Brugia malayi nuclear receptor RXR 0.0097 0.0092 0.0094
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0183 0.031 0.0317
Schistosoma mansoni thyroid hormone receptor 0.0183 0.031 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0183 0.031 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0183 0.031 0.0317
Brugia malayi nuclear hormone receptor 0.3937 0.9756 1
Onchocerca volvulus 0.0183 0.031 0.0245
Brugia malayi hypothetical protein 0.0097 0.0092 0.0094
Brugia malayi Nuclear hormone receptor E75 0.0086 0.0066 0.0068
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0183 0.031 1
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0152 0.0231 0.5
Loa Loa (eye worm) hypothetical protein 0.0086 0.0066 0.0068
Loa Loa (eye worm) hypothetical protein 0.0183 0.031 0.0317
Brugia malayi ecdysteroid receptor 0.0183 0.031 0.0317
Onchocerca volvulus Protein ultraspiracle homolog 0.0183 0.031 0.0245
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0183 0.031 0.0317
Brugia malayi P38 map kinase family protein 2 0.0152 0.0231 0.0237
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0183 0.031 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0183 0.031 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0183 0.031 0.0317
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0183 0.031 0.0317
Loa Loa (eye worm) hypothetical protein 0.0183 0.031 0.0317
Loa Loa (eye worm) hypothetical protein 0.0086 0.0066 0.0068
Loa Loa (eye worm) hypothetical protein 0.0086 0.0066 0.0068
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0183 0.031 1
Loa Loa (eye worm) hypothetical protein 0.0097 0.0092 0.0094
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0183 0.031 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0183 0.031 1
Schistosoma mansoni nuclear hormone receptor 0.0183 0.031 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0183 0.031 0.0317
Loa Loa (eye worm) hypothetical protein 0.0097 0.0092 0.0094
Echinococcus granulosus mitogen activated protein kinase 11 0.0152 0.0231 0.6778
Echinococcus multilocularis mitogen activated protein kinase 14 0.0152 0.0231 0.6778
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0183 0.031 0.0317
Brugia malayi nuclear receptor NHR-88 0.0183 0.031 0.0317
Loa Loa (eye worm) hypothetical protein 0.0097 0.0092 0.0094
Loa Loa (eye worm) hypothetical protein 0.0097 0.0092 0.0094
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0183 0.031 0.0317
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0183 0.031 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0183 0.031 0.0317
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0152 0.0231 0.5
Loa Loa (eye worm) hypothetical protein 0.0183 0.031 0.0317
Brugia malayi nuclear receptor RXR 0.0086 0.0066 0.0068
Echinococcus multilocularis FTZ F1 alpha 0.0183 0.031 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0097 0.0092 0.1071
Brugia malayi nuclear hormone receptor family member odr-7 0.0086 0.0066 0.0068
Echinococcus granulosus mitogen activated protein kinase 14 0.0152 0.0231 0.6778
Brugia malayi nuclear hormone receptor 0.0183 0.031 0.0317
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0183 0.031 0.0317
Brugia malayi Nuclear hormone receptor E75 0.0086 0.0066 0.0068
Loa Loa (eye worm) nuclear receptor NHR-67 0.0086 0.0066 0.0068
Echinococcus multilocularis mitogen activated protein kinase 11 0.0152 0.0231 0.6778
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0086 0.0066 0.0068
Loa Loa (eye worm) hypothetical protein 0.0086 0.0066 0.0068
Brugia malayi Nuclear hormone receptor-like 1 0.0097 0.0092 0.0094
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0183 0.031 0.0317

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5.552 Antagonist activity at human glucagon receptor ChEMBL. No reference
IC50 (binding) uM Binding affinity towards glucagon receptor as inhibition of 125 I-glucagon binding to murine glucagon receptor (mGLUR) expressed in CHO cells without Mg+2; ND=No data ChEMBL. 10201821
IC50 (binding) uM Binding affinity towards glucagon receptor determined by reduction in binding of 125 I-glucagon to the human glucagon receptor (hGLUR) expressed on CHO cells in presence of Mg+2. ChEMBL. 10201821
IC50 (binding) uM Binding affinity towards glucagon receptor determined by reduction in binding of 125 I-glucagon to the murine glucagon receptor (mGLUR) expressed on CHO cells in presence of Mg+2. ChEMBL. 10201821
IC50 (binding) 0 uM Binding affinity towards glucagon receptor determined by reduction in binding of 125 I-glucagon to the human glucagon receptor (hGLUR) expressed on CHO cells in presence of Mg+2. ChEMBL. 10201821
IC50 (binding) 0 uM Binding affinity towards glucagon receptor as inhibition of 125 I-glucagon binding to murine glucagon receptor (mGLUR) expressed in CHO cells without Mg+2; ND=No data ChEMBL. 10201821
IC50 (binding) 0 uM Binding affinity towards glucagon receptor determined by reduction in binding of 125 I-glucagon to the murine glucagon receptor (mGLUR) expressed on CHO cells in presence of Mg+2. ChEMBL. 10201821
IC50 (binding) = 0.59 uM Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2 ChEMBL. 10201821
IC50 (binding) = 0.59 uM Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2 ChEMBL. 10201821
IC50 (binding) = 2.8 uM Inhibitory activity against p38-alpha kinase ChEMBL. 10201821
IC50 (binding) = 2.8 uM Inhibitory activity against p38-alpha kinase ChEMBL. 10201821
ND (binding) 0 Selectivity ratio of binding between human glucagon receptor (hGLUR) with Mg+2 and the value of p38 kinase. ChEMBL. 10201821

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.