Detailed information for compound 1757331

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 344.771 | Formula: C17H14ClFN4O
  • H donors: 1 H acceptors: 3 LogP: 3.42 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(cc1)c1n(C)nc(c1C)C(=O)Nc1ccnc(c1)Cl
  • InChi: 1S/C17H14ClFN4O/c1-10-15(17(24)21-13-7-8-20-14(18)9-13)22-23(2)16(10)11-3-5-12(19)6-4-11/h3-9H,1-2H3,(H,20,21,24)
  • InChiKey: HHQNDKZHVIQITA-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 glutamate receptor, metabotropic 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) glutamate receptor Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus granulosus metabotropic glutamate receptor 5 Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus granulosus metabotropic glutamate receptor 2 Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum ko:K04606 glutamate receptor, metabotropic 3, putative Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus multilocularis metabotropic glutamate receptor 5 Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma mansoni metabotropic glutamate receptor Get druggable targets OG5_127095 All targets in OG5_127095
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative Get druggable targets OG5_127095 All targets in OG5_127095
Brugia malayi Metabotropic glutamate receptor precursor. Get druggable targets OG5_127095 All targets in OG5_127095
Echinococcus multilocularis metabotropic glutamate receptor 2 Get druggable targets OG5_127095 All targets in OG5_127095
Schistosoma japonicum Metabotropic glutamate receptor precursor, putative Get druggable targets OG5_127095 All targets in OG5_127095
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127095 All targets in OG5_127095

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
Brugia malayi Csnk2b protein 0.0441 0.2129 0.2108
Plasmodium vivax glycogen synthase kinase 3, putative 0.0068 0.0213 0.0025
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0044 0.0092 0.0066
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0063 0.0188 0.0162
Loa Loa (eye worm) hypothetical protein 0.0195 0.0865 0.0841
Trypanosoma brucei Casein kinase II 0.1974 1 1
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0063 0.0188 0.0188
Entamoeba histolytica hypothetical protein 0.0216 0.0975 0.0802
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.1974 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0078 0.0263 0.0263
Toxoplasma gondii CMGC kinase, CK2 family 0.1974 1 1
Echinococcus multilocularis protein kinase shaggy 0.0068 0.0213 0.0213
Brugia malayi intracellular kinase 0.0068 0.0213 0.0187
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0078 0.0263 0.0237
Echinococcus multilocularis casein kinase ii subunit beta 0.0441 0.2129 0.2129
Trichomonas vaginalis CMGC family protein kinase 0.1974 1 1
Brugia malayi Protein kinase domain containing protein 0.0063 0.0188 0.0162
Trichomonas vaginalis casein kinase II beta chain, putative 0.0129 0.0526 0.0344
Echinococcus multilocularis death associated protein kinase 1 0.0912 0.4544 0.4544
Trichomonas vaginalis casein kinase II beta chain, putative 0.0441 0.2129 0.1978
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0441 0.2129 0.1978
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0068 0.0213 0.0187
Plasmodium vivax casein kinase II beta chain, putative 0.0441 0.2129 0.1978
Loa Loa (eye worm) CMGC/DYRK/DYRK2 protein kinase 0.0246 0.113 0.1106
Brugia malayi Protein kinase domain containing protein 0.0177 0.0771 0.0747
Trichomonas vaginalis CMGC family protein kinase 0.1974 1 1
Echinococcus granulosus cGMP dependent protein kinase 0.0032 0.0026 0.0026
Echinococcus granulosus death associated protein kinase 1 0.0655 0.3225 0.3225
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0068 0.0213 0.0187
Entamoeba histolytica protein kinase domain containing protein 0.0216 0.0975 0.0802
Trichomonas vaginalis CMGC family protein kinase 0.0246 0.113 0.096
Plasmodium vivax casein kinase II beta chain, putative 0.0441 0.2129 0.1978
Echinococcus granulosus dual specificity 0.0246 0.113 0.113
Trichomonas vaginalis casein kinase II beta chain, putative 0.0441 0.2129 0.1978
Echinococcus granulosus cGMP dependent protein kinase 1 0.0032 0.0026 0.0026
Trypanosoma brucei cdc2-related kinase 3 0.0063 0.0188 0.0178
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0177 0.0771 0.0747
Trichomonas vaginalis casein kinase II beta chain, putative 0.0441 0.2129 0.1978
Echinococcus multilocularis expressed conserved protein 0.0032 0.0026 0.0026
Giardia lamblia Kinase, CMGC GSK 0.0068 0.0213 0.0025
Trichomonas vaginalis protein kinase ck2-beta, putative 0.0129 0.0526 0.0344
Echinococcus multilocularis dual specificity 0.0246 0.113 0.113
Loa Loa (eye worm) glutamate receptor 0.0049 0.0115 0.0089
Plasmodium falciparum casein kinase II beta chain 0.0441 0.2129 0.2108
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0073 0.0237 0.005
Plasmodium vivax unspecified product 0.1974 1 1
Echinococcus granulosus casein kinase ii subunit alpha 0.1974 1 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0078 0.0263 0.0237
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0073 0.0237 0.005
Schistosoma mansoni serine/threonine protein kinase 0.0177 0.0771 0.0747
Schistosoma mansoni voltage-gated potassium channel 0.0085 0.03 0.0274
Echinococcus multilocularis dual specificity 0.0246 0.113 0.113
Entamoeba histolytica protein kinase, putative 0.0246 0.113 0.096
Trichomonas vaginalis casein kinase II beta chain, putative 0.0129 0.0526 0.0344
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0177 0.0771 0.0747
Brugia malayi cell division control protein 2 homolog 0.0063 0.0188 0.0162
Trichomonas vaginalis CMGC family protein kinase 0.0246 0.113 0.096
Echinococcus granulosus cyclin dependent kinase 0.0063 0.0188 0.0188
Loa Loa (eye worm) hypothetical protein 0.006 0.0173 0.0147
Entamoeba histolytica casein kinase, putative 0.1974 1 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0216 0.0975 0.0802
Trypanosoma brucei cdc2-related kinase 1 0.0063 0.0188 0.0178
Brugia malayi Metabotropic glutamate receptor precursor. 0.0049 0.0115 0.0089
Echinococcus granulosus cGMP dependent protein kinase 1 0.0032 0.0026 0.0026
Toxoplasma gondii cell-cycle-associated protein kinase DYRK2, putative 0.0246 0.113 0.1106
Trichomonas vaginalis CMGC family protein kinase 0.1974 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0441 0.2129 0.1978
Schistosoma mansoni serine/threonine protein kinase 0.0063 0.0188 0.0162
Echinococcus granulosus cyclin dependent kinase 1 0.0063 0.0188 0.0188
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0068 0.0213 0.0213
Trichomonas vaginalis casein kinase II beta chain, putative 0.0129 0.0526 0.0344
Echinococcus multilocularis cyclin dependent kinase 1 0.0063 0.0188 0.0188
Leishmania major protein kinase ck2 regulatory subunit, putative 0.0441 0.2129 0.2108
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0216 0.0975 0.0965
Schistosoma mansoni serine/threonine protein kinase 0.0063 0.0188 0.0162
Toxoplasma gondii ck2 beta subunit 0.0441 0.2129 0.2108
Trypanosoma brucei dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0246 0.113 0.112
Schistosoma mansoni serine/threonine protein kinase 0.0246 0.113 0.1106
Trichomonas vaginalis CMGC family protein kinase 0.0246 0.113 0.096
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0177 0.0771 0.0747
Schistosoma mansoni casein kinase II beta subunit 0.0441 0.2129 0.2108
Trichomonas vaginalis casein kinase II beta chain, putative 0.0441 0.2129 0.1978
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0068 0.0213 0.0187
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0068 0.0213 0.0025
Trypanosoma cruzi casein kinase II, putative 0.1974 1 1
Trypanosoma cruzi Casein kinase II subunit beta, putative 0.0441 0.2129 0.1978
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0129 0.0526 0.0344
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0068 0.0213 0.0187
Brugia malayi Homeodomain interacting protein kinase protein 1 0.0742 0.3673 0.3656
Giardia lamblia Kinase, CMGC CK2 0.1974 1 1
Trypanosoma brucei protein kinase, putative 0.0068 0.0213 0.0202
Giardia lamblia Casein kinase II beta chain 0.0129 0.0526 0.0344
Schistosoma mansoni serine/threonine protein kinase 0.0742 0.3673 0.3656
Loa Loa (eye worm) casein kinase II 0.0129 0.0526 0.0501
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0216 0.0975 0.0951
Trichomonas vaginalis CMGC family protein kinase 0.1974 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0068 0.0213 0.0025
Trichomonas vaginalis casein kinase II beta chain, putative 0.0441 0.2129 0.1978
Trichomonas vaginalis casein kinase II beta chain, putative 0.0129 0.0526 0.0344
Onchocerca volvulus Casein kinase II subunit beta homolog 0.0441 0.2129 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.006 0.0173 0.0173
Trichomonas vaginalis casein kinase II beta chain, putative 0.0129 0.0526 0.0344
Echinococcus multilocularis homeodomain interacting protein kinase 3 0.0742 0.3673 0.3673
Entamoeba histolytica protein kinase, putative 0.0216 0.0975 0.0802
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0068 0.0213 0.0187
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0441 0.2129 0.1978
Giardia lamblia Casein kinase II beta chain 0.0441 0.2129 0.1978
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0129 0.0526 0.0344
Echinococcus multilocularis cyclin dependent kinase 0.0063 0.0188 0.0188
Entamoeba histolytica protein kinase, putative 0.0068 0.0213 0.0025
Trichomonas vaginalis CMGC family protein kinase 0.1974 1 1
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0177 0.0771 0.0771
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.1974 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0078 0.0263 0.0263
Trichomonas vaginalis CMGC family protein kinase 0.1974 1 1
Entamoeba histolytica protein kinase domain containing protein 0.0068 0.0213 0.0025
Trichomonas vaginalis CMGC family protein kinase 0.0246 0.113 0.096
Leishmania major casein kinase II, putative 0.1974 1 1
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0041 0.0075 0.0075
Giardia lamblia Kinase, CMGC GSK 0.0068 0.0213 0.0025
Brugia malayi Dual-specificity tyrosine-phosphorylation regulated kinase 2 0.0246 0.113 0.1106
Trichomonas vaginalis CMGC family protein kinase 0.1974 1 1
Loa Loa (eye worm) CMGC/DYRK/HIPK protein kinase 0.0742 0.3673 0.3656
Entamoeba histolytica protein kinase domain containing protein 0.1974 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0063 0.0188 0.0162
Trichomonas vaginalis casein kinase II beta chain, putative 0.0129 0.0526 0.0344
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0063 0.0188 0.0162
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0063 0.0188 0.0162
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0068 0.0213 0.0213
Entamoeba histolytica protein kinase domain containing protein 0.0742 0.3673 0.3552
Echinococcus multilocularis cyclin dependent kinase 5 0.0063 0.0188 0.0188
Trichomonas vaginalis casein kinase II beta chain, putative 0.0441 0.2129 0.1978
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0177 0.0771 0.2915
Trichomonas vaginalis casein kinase II beta chain, putative 0.0441 0.2129 0.1978
Trypanosoma cruzi dual specificity tyrosine-phosphorylation-regulated kinase 2, putative 0.0246 0.113 0.096
Echinococcus granulosus dual specificity 0.0246 0.113 0.113
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0032 0.0026 0.0026
Trichomonas vaginalis CMGC family protein kinase 0.0068 0.0213 0.0025
Entamoeba histolytica protein kinase domain containing protein 0.0068 0.0213 0.0025
Leishmania major protein kinase, putative,dual-specificity protein kinase, putative 0.0246 0.113 0.1106
Echinococcus granulosus protein kinase shaggy 0.0068 0.0213 0.0213
Trichomonas vaginalis protein kinase ck2-beta, putative 0.0129 0.0526 0.0344
Echinococcus multilocularis casein kinase ii subunit alpha 0.1974 1 1
Trichomonas vaginalis casein kinase II beta chain, putative 0.0441 0.2129 0.1978
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0216 0.0975 0.0802
Trichomonas vaginalis casein kinase II beta chain, putative 0.0129 0.0526 0.0344
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0056 0.015 0.0124
Trichomonas vaginalis casein kinase II beta chain, putative 0.0441 0.2129 0.1978
Echinococcus multilocularis metabotropic glutamate receptor 5 0.006 0.0173 0.0173
Loa Loa (eye worm) Csnk2b protein 0.0441 0.2129 0.2108
Loa Loa (eye worm) hypothetical protein 0.0042 0.0079 0.0052
Trypanosoma brucei Casein kinase II subunit beta, putative 0.0441 0.2129 0.2121
Trichomonas vaginalis casein kinase II beta chain, putative 0.0441 0.2129 0.1978
Echinococcus granulosus dual specificity 0.0216 0.0975 0.0975
Trichomonas vaginalis casein kinase II beta chain, putative 0.0129 0.0526 0.0344
Loa Loa (eye worm) hypothetical protein 0.0195 0.0865 0.0841
Trichomonas vaginalis CMGC family protein kinase 0.0246 0.113 0.096
Trichomonas vaginalis casein kinase II beta chain, putative 0.0441 0.2129 0.1978
Trichomonas vaginalis casein kinase II beta chain, putative 0.0441 0.2129 0.1978
Entamoeba histolytica protein kinase, putative 0.0216 0.0975 0.0802
Echinococcus multilocularis dual specificity 0.0246 0.113 0.113
Echinococcus multilocularis dual specificity 0.0216 0.0975 0.0975
Plasmodium falciparum glycogen synthase kinase 3 0.0068 0.0213 0.0187
Giardia lamblia Kinase, CMGC DYRK 0.0246 0.113 0.096
Trichomonas vaginalis casein kinase II beta chain, putative 0.0441 0.2129 0.1978
Brugia malayi Protein kinase domain containing protein 0.0216 0.0975 0.0951
Brugia malayi casein kinase II, putaitve 0.0129 0.0526 0.0501
Trichomonas vaginalis casein kinase II beta chain, putative 0.0129 0.0526 0.0344
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0063 0.0188 0.0162
Plasmodium falciparum casein kinase II beta chain 0.0441 0.2129 0.2108
Echinococcus granulosus dual specificity 0.0246 0.113 0.113
Trichomonas vaginalis casein kinase II beta chain, putative 0.0129 0.0526 0.0344
Echinococcus granulosus homeodomain interacting protein kinase 3 0.0742 0.3673 0.3673
Toxoplasma gondii casein kinase ii regulatory subunit protein 0.0441 0.2129 0.2108
Trichomonas vaginalis casein kinase II beta chain, putative 0.0129 0.0526 0.0344
Entamoeba histolytica casein kinase II regulatory subunit family protein 0.0441 0.2129 0.1978
Plasmodium falciparum protein kinase 5 0.0063 0.0188 0.0162
Schistosoma mansoni voltage-gated potassium channel 0.0085 0.03 0.0274
Trichomonas vaginalis casein kinase II beta chain, putative 0.0129 0.0526 0.0344
Echinococcus granulosus cyclin dependent kinase 5 0.0063 0.0188 0.0188
Trichomonas vaginalis casein kinase II beta chain, putative 0.0441 0.2129 0.1978
Plasmodium falciparum casein kinase 2, alpha subunit 0.1974 1 1
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0216 0.0975 0.0951
Trypanosoma cruzi Casein kinase II subunit beta, putative 0.0441 0.2129 0.1978
Trichomonas vaginalis CMGC family protein kinase 0.0246 0.113 0.096
Echinococcus granulosus casein kinase ii subunit beta 0.0441 0.2129 0.2129
Entamoeba histolytica protein kinase domain containing protein 0.0246 0.113 0.096
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0177 0.0771 0.0771
Loa Loa (eye worm) hypothetical protein 0.0067 0.021 0.0184
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0032 0.0026 0.0026
Schistosoma mansoni metabotropic glutamate receptor 0.0041 0.0075 0.0048
Echinococcus multilocularis cyclin dependent kinase 1 0.0063 0.0188 0.0188
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0063 0.0188 0.0162
Schistosoma mansoni serine/threonine protein kinase 0.0216 0.0975 0.0951
Onchocerca volvulus Casein kinase II subunit beta homolog 0.0441 0.2129 1
Schistosoma mansoni protein kinase 0.1974 1 1
Echinococcus granulosus metabotropic glutamate receptor 2 0.0041 0.0075 0.0075
Trichomonas vaginalis casein kinase II beta chain, putative 0.0129 0.0526 0.0344

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 39.1 % Antidepressant activity in ICR mouse assessed as decrease in immobility time at 10 mg/kg, po administered 1 hr before test measured for 4 mins following training for 2 mins by forced swimming test ChEMBL. 23434029
IC50 (binding) = 56.3 nM Negative allosteric modulation of human mGluR5 expressed in HEK293 cells assessed as calcium mobilization by FLIPR assay ChEMBL. 23434029

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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