Detailed information for compound 1171670

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 430.514 | Formula: C27H27FN2O2
  • H donors: 1 H acceptors: 1 LogP: 5.87 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(F)ccc1c1cccc(c1)Cn1ccc2c1cc(cc2)NC(=O)C(C)(C)C
  • InChi: 1S/C27H27FN2O2/c1-27(2,3)26(31)29-22-10-8-19-12-13-30(24(19)16-22)17-18-6-5-7-20(14-18)23-11-9-21(28)15-25(23)32-4/h5-16H,17H2,1-4H3,(H,29,31)
  • InChiKey: BYPRYRAYQLEVHL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cannabinoid receptor 1 (brain) 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
Brugia malayi glutathione reductase 0.0229 0.2968 0.5946
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0079 0.0874 0.1997
Echinococcus granulosus glutamate synthase 0.0021 0.0058 0.0195
Mycobacterium tuberculosis Probable oxidoreductase 0.058 0.789 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0079 0.0874 0.4053
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0663 0.0663
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0054 0.0514 0.1116
Echinococcus granulosus pyridine nucleotide disulfide oxidoreductase 0.0021 0.0058 0.0195
Echinococcus multilocularis tar DNA binding protein 0.0064 0.0663 0.2224
Echinococcus granulosus sulfide:quinone oxidoreductase 0.0021 0.0058 0.0195
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0663 0.0663
Schistosoma mansoni smad1 5 8 and 0.0025 0.012 0.012
Plasmodium vivax glutathione reductase, putative 0.0229 0.2968 1
Toxoplasma gondii NADPH-glutathione reductase 0.0079 0.0874 0.2803
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0021 0.0058 0.0195
Trypanosoma cruzi trypanothione reductase, putative 0.0229 0.2968 0.7122
Leishmania major trypanothione reductase 0.0229 0.2968 0.7122
Loa Loa (eye worm) MH2 domain-containing protein 0.0373 0.4992 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0511 0.1024
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase family protein 0.0021 0.0058 0.0116
Entamoeba histolytica hypothetical protein 0.0151 0.1873 1
Schistosoma mansoni disulfide oxidoreductase 0.0021 0.0058 0.0058
Trichomonas vaginalis glutathione reductase, putative 0.0079 0.0874 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0079 0.0874 0.1997
Schistosoma mansoni smad 0.0025 0.012 0.012
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0522 0.7075 0.8958
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0313 0.4144 1
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0079 0.0874 0.1042
Mycobacterium ulcerans hypothetical protein 0.0165 0.2071 1
Echinococcus granulosus thioredoxin glutathione reductase 0.023 0.2984 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0511 0.1024
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0079 0.0874 0.4053
Echinococcus multilocularis apoptosis inducing factor 1 mitochondrial 0.0021 0.0058 0.0195
Echinococcus granulosus TGF beta signal transducer SmadC 0.0025 0.012 0.0401
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.058 0.789 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0275 0.055
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0663 0.0663
Echinococcus granulosus tar DNA binding protein 0.0064 0.0663 0.2224
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0025 0.012 0.0401
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.058 0.789 1
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0079 0.0874 0.2803
Echinococcus granulosus mothers against decapentaplegic 5 0.0025 0.012 0.0401
Brugia malayi MH1 domain containing protein 0.0025 0.012 0.024
Brugia malayi N-terminal motif family protein 0.0195 0.2494 0.4996
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0079 0.0874 1
Brugia malayi MH2 domain containing protein 0.0025 0.012 0.024
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0079 0.0874 0.1997
Echinococcus multilocularis sulfide:quinone oxidoreductase 0.0021 0.0058 0.0195
Schistosoma mansoni hypothetical protein 0.0021 0.0058 0.0058
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.0663 0.1329
Plasmodium falciparum glutathione reductase 0.0229 0.2968 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0021 0.0058 0.0195
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0044 0.0379 0.0786
Mycobacterium tuberculosis Probable dehydrogenase 0.0522 0.7075 0.8958
Schistosoma mansoni smad1 5 8 and 0.0025 0.012 0.012
Schistosoma mansoni transcription factor LCR-F1 0.0151 0.1873 0.1873
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0275 0.055
Loa Loa (eye worm) transcription factor SMAD2 0.0373 0.4992 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0079 0.0874 0.2803
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0079 0.0874 0.1751
Giardia lamblia NADH oxidase lateral transfer candidate 0.0079 0.0874 1
Schistosoma mansoni hypothetical protein 0.0151 0.1873 0.1873
Loa Loa (eye worm) Smad1 0.0025 0.012 0.024
Echinococcus granulosus apoptosis inducing factor 1 mitochondrial 0.0021 0.0058 0.0195
Loa Loa (eye worm) glutathione reductase 0.0229 0.2968 0.5946
Brugia malayi TAR-binding protein 0.0064 0.0663 0.1329
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0079 0.0874 0.1997
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0044 0.0379 0.0786
Trypanosoma cruzi trypanothione reductase, putative 0.0079 0.0874 0.1997
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0313 0.4144 1
Mycobacterium tuberculosis Probable reductase 0.0522 0.7075 0.8958
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0079 0.0874 0.2929
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0079 0.0874 0.1997
Brugia malayi NADPH:adrenodoxin oxidoreductase, mitochondrial precursor 0.0021 0.0058 0.0116
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0313 0.4144 1
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase family protein 0.0021 0.0058 0.0116
Brugia malayi MH2 domain containing protein 0.0025 0.012 0.024
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0079 0.0874 0.1997
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0044 0.0379 0.0786
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0079 0.0874 0.1997
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0511 0.1024
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0079 0.0874 0.2803
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0522 0.7075 0.8958
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0079 0.0874 0.2803
Entamoeba histolytica hypothetical protein 0.0151 0.1873 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0025 0.012 0.012
Plasmodium falciparum thioredoxin reductase 0.0229 0.2968 1
Echinococcus multilocularis glutamate synthase 0.0021 0.0058 0.0195
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0079 0.0874 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0025 0.012 0.024
Brugia malayi Thioredoxin reductase 0.0229 0.2968 0.5946
Plasmodium falciparum glutathione reductase 0.0079 0.0874 0.2803
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0058 0.0579 0.116
Toxoplasma gondii thioredoxin reductase 0.0229 0.2968 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0025 0.012 0.024
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0079 0.0874 0.1997
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0079 0.0874 0.2803
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0079 0.0874 0.1997
Echinococcus multilocularis thioredoxin glutathione reductase 0.023 0.2984 1
Loa Loa (eye worm) RNA binding protein 0.0064 0.0663 0.1329
Schistosoma mansoni hypothetical protein 0.0037 0.0275 0.0275
Leishmania major mitochondrial DNA polymerase beta 0.0313 0.4144 1
Echinococcus multilocularis NADPH:adrenodoxin oxidoreductase 0.0021 0.0058 0.0195
Loa Loa (eye worm) hypothetical protein 0.0195 0.2494 0.4996
Echinococcus multilocularis pyridine nucleotide disulfide oxidoreductase 0.0021 0.0058 0.0195
Brugia malayi MH1 domain containing protein 0.0025 0.012 0.024
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0511 0.1024
Echinococcus granulosus smad 0.0025 0.012 0.0401
Loa Loa (eye worm) TAR-binding protein 0.0064 0.0663 0.1329
Toxoplasma gondii hypothetical protein 0.005 0.047 0.1415
Brugia malayi hypothetical protein 0.0151 0.1873 0.3752
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.0663 0.1329
Echinococcus multilocularis smad 0.0025 0.012 0.0401
Entamoeba histolytica hypothetical protein 0.0151 0.1873 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0021 0.0058 0.0195
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0151 0.1873 0.6279
Loa Loa (eye worm) pyridine nucleotide-disufhide oxidoreductase 0.0021 0.0058 0.0116
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0522 0.7075 0.8958
Loa Loa (eye worm) programmed cell death 8 0.0021 0.0058 0.0116
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0079 0.0874 0.1997
Brugia malayi Smad1 0.0025 0.012 0.024
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0044 0.0379 0.0786
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0148 0.1837 0.4353
Schistosoma mansoni sulfide quinone reductase 0.0021 0.0058 0.0058
Brugia malayi MH2 domain containing protein 0.0373 0.4992 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0079 0.0874 0.1997
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0229 0.2968 0.3716
Echinococcus multilocularis mothers against decapentaplegic 5 0.0025 0.012 0.0401
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0058 0.0579 0.116
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0079 0.0874 1
Schistosoma mansoni glutamate synthase 0.0021 0.0058 0.0058
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0079 0.0874 0.2929
Echinococcus granulosus Smad4 0.0025 0.012 0.0401
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0148 0.1837 0.4353
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0079 0.0874 0.1997
Entamoeba histolytica hypothetical protein 0.0151 0.1873 1
Schistosoma mansoni smad1 5 8 and 0.0025 0.012 0.012
Trichomonas vaginalis mercuric reductase, putative 0.0079 0.0874 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0663 0.0663
Plasmodium falciparum thioredoxin reductase 0.0079 0.0874 0.2803
Brugia malayi RNA binding protein 0.0064 0.0663 0.1329
Plasmodium vivax thioredoxin reductase, putative 0.0229 0.2968 1
Echinococcus granulosus NADPH:adrenodoxin oxidoreductase 0.0021 0.0058 0.0195
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0079 0.0874 0.0874
Treponema pallidum NADH oxidase 0.0079 0.0874 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.0663 0.0663
Schistosoma mansoni Smad4 0.0025 0.012 0.012
Schistosoma mansoni sulfide quinone reductase 0.0021 0.0058 0.0058
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0195 0.2494 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0021 0.0058 0.0195
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0522 0.7075 0.8958
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0079 0.0874 0.4053
Schistosoma mansoni glutamate synthase 0.0021 0.0058 0.0058
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0151 0.1873 0.6279
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0148 0.1837 0.4353
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0522 0.7075 0.8958
Brugia malayi glutamate synthase 0.0021 0.0058 0.0116
Schistosoma mansoni glutamate synthase 0.0021 0.0058 0.0058
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.058 0.789 1
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0079 0.0874 0.1997
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0079 0.0874 0.1997
Loa Loa (eye worm) hypothetical protein 0.0021 0.0058 0.0116
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0079 0.0874 0.1997
Trypanosoma brucei trypanothione reductase 0.0229 0.2968 0.7122
Loa Loa (eye worm) thioredoxin reductase 0.0229 0.2968 0.5946
Echinococcus multilocularis Smad4 0.0025 0.012 0.0401
Mycobacterium tuberculosis Conserved hypothetical protein 0.0165 0.2071 0.257
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0079 0.0874 0.1997

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.058 uM Displacement of [3H]CC55940 human cannabinoid CB1 receptor expressed in CHO cells by luciferase reporter gene assay ChEMBL. 20719511

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.