Detailed information for compound 948206

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 466.452 | Formula: C26H21F3N2O3
  • H donors: 0 H acceptors: 2 LogP: 4.57 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(Oc1ccc(cc1)C12N(CCN1C(=O)c1c2cccc1)C(=O)c1cc(F)c(c(c1)F)F)C
  • InChi: 1S/C26H21F3N2O3/c1-15(2)34-18-9-7-17(8-10-18)26-20-6-4-3-5-19(20)25(33)31(26)12-11-30(26)24(32)16-13-21(27)23(29)22(28)14-16/h3-10,13-15H,11-12H2,1-2H3
  • InChiKey: JLSIPJIRHNZXIM-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 cholinergic receptor, muscarinic 5 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 tyrosine protein kinase Srms 0.0052 0.0078 0.02
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0109 0.0232 0.0596
Brugia malayi protein-tyrosine kinase 0.0052 0.0078 0.02
Loa Loa (eye worm) hypothetical protein 0.003 0.002 0.005
Loa Loa (eye worm) hypothetical protein 0.0025 0.0005 0.0013
Trypanosoma cruzi cdc2-related kinase 1 0.0058 0.0095 0.023
Loa Loa (eye worm) hypothetical protein 0.0075 0.0142 0.0364
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.147 0.3889 1
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0058 0.0095 0.023
Echinococcus granulosus tyrosine protein kinase Src42A 0.0055 0.0087 0.0225
Trypanosoma cruzi cdc2-related kinase 3 0.0058 0.0095 0.023
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0116 0.0252 0.0635
Echinococcus multilocularis rho associated protein kinase 0.016 0.0368 0.0946
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0029 0.0018 0.0046
Trichomonas vaginalis CMGC family protein kinase 0.147 0.3889 1
Echinococcus multilocularis cyclin dependent kinase 1 0.0058 0.0095 0.0243
Plasmodium falciparum glycogen synthase kinase 3 0.147 0.3889 0.3886
Echinococcus granulosus dual specificity testis-specific protein kinase 0.0025 0.0005 0.0013
Echinococcus multilocularis cyclin dependent kinase 0.0058 0.0095 0.0243
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0039 0.0044 0.0112
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0052 0.0078 0.02
Brugia malayi Immunoglobulin I-set domain containing protein 0.0025 0.0005 0.0013
Echinococcus multilocularis protein kinase shaggy 0.147 0.3889 1
Echinococcus granulosus protein kinase shaggy 0.147 0.3889 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.3745 1 1
Schistosoma mansoni copper/topaquinone oxidase 0.0174 0.0407 0.1046
Schistosoma mansoni protein kinase 0.0025 0.0005 0.0013
Echinococcus multilocularis c src tyrosine kinase 0.0026 0.001 0.0025
Echinococcus granulosus tyrosine protein kinase Lyn 0.0071 0.0129 0.0333
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0055 0.0087 0.0225
Echinococcus granulosus tyrosine protein kinase Fyn 0.0055 0.0087 0.0225
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0026 0.001 0.0025
Brugia malayi Immunoglobulin I-set domain containing protein 0.0173 0.0405 0.1041
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0058 0.0095 0.0243
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.0232 0.0489
Schistosoma mansoni tyrosine kinase 0.0026 0.001 0.0025
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.3745 1 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0109 0.0232 0.0583
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0109 0.0232 0.0596
Brugia malayi Protein kinase domain containing protein 0.0464 0.1184 0.3046
Loa Loa (eye worm) phosphatidylinositol 3 0.0036 0.0034 0.0089
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0116 0.0252 0.0542
Echinococcus granulosus tyrosine kinase 0.0052 0.0078 0.02
Echinococcus multilocularis activin receptor type 0.0025 0.0005 0.0013
Echinococcus granulosus amiloride sensitive amine oxidase 0.0174 0.0407 0.1046
Giardia lamblia Kinase, CMGC GSK 0.147 0.3889 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0058 0.0095 0.0243
Schistosoma mansoni hypothetical protein 0.0174 0.0407 0.1046
Entamoeba histolytica fatty acid elongase, putative 0.0486 0.1246 0.3203
Trypanosoma cruzi polo-like protein kinase, putative 0.0109 0.0232 0.0583
Echinococcus multilocularis tyrosine protein kinase Abl 0.0026 0.001 0.0025
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.0232 0.0489
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0055 0.0087 0.0225
Echinococcus granulosus twitchin 0.0043 0.0053 0.0137
Echinococcus multilocularis neuroglian 0.0027 0.0011 0.0029
Giardia lamblia Kinase, CMGC CDK 0.0058 0.0095 0.0213
Loa Loa (eye worm) TK protein kinase 0.0038 0.0041 0.0105
Trichomonas vaginalis CAMK family protein kinase 0.0062 0.0105 0.0159
Loa Loa (eye worm) hypothetical protein 0.0042 0.0053 0.0136
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0055 0.0087 0.0225
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.3745 1 0.5
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0025 0.0005 0.0013
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0113 0.0243 0.0624
Entamoeba histolytica serine/threonine protein kinase, putative 0.0109 0.0232 0.0596
Entamoeba histolytica hypothetical protein 0.0093 0.0188 0.0484
Giardia lamblia Kinase, PLK 0.0109 0.0232 0.0566
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0056 0.009 0.0201
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0036 0.0034 0.0075
Brugia malayi serine/threonine-protein kinase plk-2 0.0109 0.0232 0.0596
Brugia malayi Stress-activated protein kinase jnk-1 0.0244 0.0593 0.1526
Echinococcus granulosus tyrosine protein kinase shark 0.0233 0.0565 0.1454
Trichomonas vaginalis CMGC family protein kinase 0.147 0.3889 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0116 0.0252 0.0635
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.3745 1 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.3745 1 0.5
Loa Loa (eye worm) TK protein kinase 0.0052 0.0078 0.02
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0055 0.0087 0.0225
Schistosoma mansoni serine/threonine protein kinase 0.016 0.0368 0.0946
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0025 0.0005 0.0013
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0058 0.0095 0.0243
Schistosoma mansoni tyrosine kinase 0.0055 0.0087 0.0225
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0116 0.0252 0.0542
Loa Loa (eye worm) phosphatidylinositol 3 0.0093 0.0188 0.0484
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0095 0.0132
Schistosoma mansoni serine/threonine protein kinase 0.0058 0.0095 0.0243
Brugia malayi intracellular kinase 0.147 0.3889 1
Schistosoma mansoni cell adhesion molecule 0.0028 0.0013 0.0034
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0058 0.0095 0.0243
Echinococcus multilocularis tyrosine protein kinase Blk 0.0052 0.0078 0.02
Loa Loa (eye worm) hypothetical protein 0.0025 0.0005 0.0013
Echinococcus multilocularis tyrosine protein kinase shark 0.0233 0.0565 0.1454
Trichomonas vaginalis CAMK family protein kinase 0.0062 0.0105 0.0159
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0244 0.0593 0.1526
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.0464 0.1184 0.3046
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0043 0.0053 0.0137
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0052 0.0078 0.02
Brugia malayi Fibronectin type III domain containing protein 0.0025 0.0005 0.0013
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0039 0.0044 0.0099
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.0232 0.0489
Entamoeba histolytica fatty acid elongase, putative 0.0486 0.1246 0.3203
Onchocerca volvulus Tyrosine kinase homolog 0.0148 0.0337 0.0867
Loa Loa (eye worm) CMGC/GSK protein kinase 0.147 0.3889 1
Trypanosoma brucei polo-like protein kinase 0.0109 0.0232 0.0583
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0026 0.001 0.0025
Entamoeba histolytica protein kinase domain containing protein 0.147 0.3889 1
Schistosoma mansoni vesicular amine transporter 0.0025 0.0005 0.0013
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.3745 1 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0055 0.0087 0.0225
Loa Loa (eye worm) hypothetical protein 0.0041 0.0049 0.0127
Entamoeba histolytica fatty acid elongase, putative 0.0486 0.1246 0.3203
Echinococcus granulosus tyrosine protein kinase Src64B 0.0055 0.0087 0.0225
Echinococcus granulosus activin receptor type 0.0025 0.0005 0.0013
Echinococcus multilocularis cyclin dependent kinase 1 0.0058 0.0095 0.0243
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0055 0.0087 0.0225
Echinococcus multilocularis cyclin dependent kinase 5 0.0058 0.0095 0.0243
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.008 0.0154 0.0287
Echinococcus granulosus cyclin dependent kinase 5 0.0058 0.0095 0.0243
Schistosoma mansoni tyrosine kinase 0.0026 0.001 0.0025
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0075 0.0142 0.0364
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0095 0.0132
Loa Loa (eye worm) CMGC/GSK protein kinase 0.147 0.3889 1
Brugia malayi SRC-1 0.0055 0.0087 0.0225
Entamoeba histolytica protein kinase, putative 0.0029 0.0018 0.0046
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0039 0.0044 0.0112
Loa Loa (eye worm) SRC-1 0.0055 0.0087 0.0225
Echinococcus multilocularis Immunoglobulin 0.0025 0.0005 0.0013
Entamoeba histolytica fatty acid elongase, putative 0.0486 0.1246 0.3203
Schistosoma mansoni serine/threonine protein kinase 0.0109 0.0232 0.0596
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0055 0.0087 0.0225
Echinococcus granulosus defective proboscis extension response 0.0025 0.0005 0.0013
Onchocerca volvulus 0.0137 0.0307 0.0788
Echinococcus multilocularis roundabout 2 0.003 0.002 0.005
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.008 0.0154 0.0287
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0026 0.001 0.0025
Schistosoma mansoni kinase 0.0063 0.0108 0.0278
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0055 0.0087 0.0225
Loa Loa (eye worm) hypothetical protein 0.0028 0.0013 0.0034
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0173 0.0405 0.1041
Brugia malayi Protein kinase domain containing protein 0.0058 0.0095 0.0243
Loa Loa (eye worm) hypothetical protein 0.0025 0.0005 0.0013
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0095 0.0132
Echinococcus multilocularis Immunoglobulin 0.0025 0.0005 0.0013
Echinococcus granulosus Immunoglobulin 0.0025 0.0005 0.0013
Schistosoma mansoni tyrosine kinase 0.0233 0.0565 0.1454
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0109 0.0232 0.0596
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.147 0.3889 1
Entamoeba histolytica fatty acid elongase, putative 0.0486 0.1246 0.3203
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0116 0.0252 0.0648
Plasmodium falciparum protein kinase 5 0.0058 0.0095 0.009
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0055 0.0087 0.0225
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0025 0.0005 0.0013
Giardia lamblia Kinase, CMGC GSK 0.147 0.3889 1
Echinococcus granulosus rho-associated protein kinase 1 0.016 0.0368 0.0946
Trypanosoma brucei cdc2-related kinase 3 0.0058 0.0095 0.023
Echinococcus multilocularis amiloride sensitive amine oxidase 0.0174 0.0407 0.1046
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0055 0.0087 0.0225
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.147 0.3889 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0075 0.0142 0.0364
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0093 0.0188 0.0484
Trypanosoma cruzi cdc2-related kinase 1 0.0058 0.0095 0.023
Onchocerca volvulus 0.147 0.3889 1
Toxoplasma gondii hypothetical protein 0.0088 0.0175 0.0438
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0075 0.0142 0.0364
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.0232 0.0489
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0058 0.0095 0.0243
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.0232 0.0489
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0039 0.0044 0.0112
Echinococcus multilocularis dual specificity testis specific protein kinase 0.0025 0.0005 0.0013
Loa Loa (eye worm) hypothetical protein 0.0025 0.0005 0.0013
Plasmodium vivax glycogen synthase kinase 3, putative 0.147 0.3889 0.383
Echinococcus granulosus c src tyrosine kinase 0.0026 0.001 0.0025
Entamoeba histolytica protein kinase, putative 0.147 0.3889 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0052 0.0078 0.02
Echinococcus granulosus tyrosine protein kinase HCK 0.0038 0.0041 0.0105
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0116 0.0252 0.0648
Echinococcus granulosus neuroglian 0.0027 0.0011 0.0029
Schistosoma mansoni nephrin 0.0027 0.0011 0.0029
Schistosoma mansoni serine/threonine protein kinase 0.0244 0.0593 0.1526
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.147 0.3889 1
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0058 0.0095 0.023
Trypanosoma cruzi cdc2-related kinase 3 0.0058 0.0095 0.023
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0116 0.0252 0.0648
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0116 0.0252 0.0542
Giardia lamblia Kinase, CMGC CDK 0.0058 0.0095 0.0213
Loa Loa (eye worm) hypothetical protein 0.0025 0.0005 0.0013
Entamoeba histolytica protein kinase, putative 0.0038 0.0041 0.0105
Onchocerca volvulus 0.0144 0.0326 0.0838
Echinococcus granulosus tyrosine protein kinase Fyn 0.0055 0.0087 0.0225
Echinococcus granulosus tyrosine protein kinase Src42A 0.0043 0.0053 0.0137
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0116 0.0252 0.0648
Brugia malayi hypothetical protein 0.0025 0.0005 0.0013
Entamoeba histolytica protein kinase domain containing protein 0.0025 0.0005 0.0013
Brugia malayi Tyrosine-protein kinase abl-1 0.0026 0.001 0.0025
Entamoeba histolytica protein kinase domain containing protein 0.147 0.3889 1
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.0232 0.0489
Echinococcus granulosus cyclin dependent kinase 0.0058 0.0095 0.0243
Schistosoma mansoni tyrosine kinase 0.0219 0.0529 0.1359
Echinococcus granulosus tyrosine protein kinase Blk 0.0052 0.0078 0.02
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0039 0.0044 0.0099
Schistosoma mansoni protein kinase 0.0025 0.0005 0.0013
Trypanosoma brucei cdc2-related kinase 1 0.0058 0.0095 0.023
Echinococcus granulosus tyrosine protein kinase Fyn 0.0055 0.0087 0.0225
Schistosoma mansoni serine/threonine protein kinase 0.0058 0.0095 0.0243
Brugia malayi cell division control protein 2 homolog 0.0058 0.0095 0.0243
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0039 0.0044 0.0112
Echinococcus granulosus cyclin dependent kinase 1 0.0058 0.0095 0.0243
Echinococcus multilocularis tyrosine protein kinase HCK 0.0038 0.0041 0.0105
Echinococcus granulosus c-Jun N-terminal kinases 0.0244 0.0593 0.1526
Trypanosoma brucei protein kinase, putative 0.147 0.3889 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0028 0.0013 0.0034
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0116 0.0252 0.0648
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0244 0.0593 0.1526
Onchocerca volvulus Serine\/threonine kinase homolog 0.0109 0.0232 0.0596
Echinococcus granulosus glycogen synthase kinase 3 beta 0.147 0.3889 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0109 0.0232 0.0583
Trichomonas vaginalis CAMK family protein kinase 0.0109 0.0232 0.0489
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0055 0.0087 0.0225
Loa Loa (eye worm) hypothetical protein 0.003 0.002 0.005
Schistosoma mansoni protein kinase 0.0025 0.0005 0.0013
Entamoeba histolytica cell division protein kinase 2, putative 0.0058 0.0095 0.0243
Echinococcus granulosus roundabout 2 0.003 0.002 0.005
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.3745 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0025 0.0005 0.0013
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0058 0.0095 0.023
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.147 0.3889 1
Onchocerca volvulus 0.016 0.0368 0.0946
Schistosoma mansoni tyrosine kinase 0.0055 0.0087 0.0225

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2.4 uM Negative allosteric modulation of human muscarinic acetylcholine receptor M5 expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization incubated for 150 secs prior to acetylcholine induction by Fluo4AM staining-based fluorescence assay ChEMBL. 25542588

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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