Detailed information for compound 572210

Basic information

Technical information
  • TDR Targets ID: 572210
  • Name: 2-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl] chroman-7-yl]oxy-N,N-dimethyl-ethanamine hydr ochloride
  • MW: 429.903 | Formula: C22H27ClF3NO2
  • H donors: 0 H acceptors: 0 LogP: 6.05 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCOc1ccc2c(c1)OC(CC2c1cccc(c1)C(F)(F)F)(C)C)C.Cl
  • InChi: 1S/C22H26F3NO2.ClH/c1-21(2)14-19(15-6-5-7-16(12-15)22(23,24)25)18-9-8-17(13-20(18)28-21)27-11-10-26(3)4;/h5-9,12-13,19H,10-11,14H2,1-4H3;1H
  • InChiKey: BXRCZHAPEXTREH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1-benzopyran-7-yl]oxy]-N,N-dimethylethanamine hydrochloride
  • 2-[[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrochromen-7-yl]oxy]-N,N-dimethyl-ethanamine hydrochloride
  • 2-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]chroman-7-yl]oxyethyl-dimethyl-amine hydrochloride
  • 2-[[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]-3,4-dihydrochromen-7-yl]oxy]-N,N-dimethylethanamine hydrochloride
  • BRL 16644
  • 2-[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]chroman-7-yl]oxy-N,N-dimethylethanamine hydrochloride
  • 2-[[2,2-dimethyl-4-[3-(trifluoromethyl)phenyl]-7-chromanyl]oxy]-N,N-dimethylethanamine hydrochloride
  • 59257-18-0
  • ETHANAMINE, N,N-DIMETHYL-2-((2,2-DIMETHYL-4-(3-(TRIFLUOROMETHYL)PHENYL)-3,4-DIHY
  • Ethanamine, N,N-dimethyl-2-((2,2-dimethyl-4-(3-(trifluoromethyl)phenyl)-3,4-dihydro-2H-1-benzopyran-7-yl)oxy)-, hydrochloride

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0224 0.3092 0.9773
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0114 0.1378 0.4455
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0034 0.0129 0.0416
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0059 0.0507 0.164
Echinococcus granulosus geminin 0.0164 0.2147 0.2147
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0126 0.1565 1
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0042 0.0042
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0224 0.3092 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0034 0.0129 0.0416
Echinococcus granulosus purine nucleoside phosphorylase 0.0126 0.1565 0.1565
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0034 0.0129 0.0416
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0034 0.0129 0.0416
Brugia malayi Pre-SET motif family protein 0.0029 0.0042 0.0152
Echinococcus multilocularis purine nucleoside phosphorylase 0.0126 0.1565 0.1565
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0547 0.0547
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0114 0.1378 0.4455
Trypanosoma cruzi trypanothione reductase, putative 0.0099 0.1142 0.3692
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0224 0.3092 1
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0034 0.0129 0.0416
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0042 0.0042
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0034 0.0129 0.0129
Echinococcus multilocularis purine nucleoside phosphorylase 0.0126 0.1565 0.1565
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0507 0.164
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0547 0.0547
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0042 0.0364
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0507 0.0507
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0034 0.0129 0.1126
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0099 0.1142 0.3692
Mycobacterium tuberculosis Probable oxidoreductase 0.0114 0.1378 0.4455
Schistosoma mansoni hypothetical protein 0.0164 0.2147 0.2147
Plasmodium falciparum lysophospholipase, putative 0.0224 0.3092 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0126 0.1565 0.1565
Toxoplasma gondii aldehyde dehydrogenase 0.0059 0.0507 0.4441
Loa Loa (eye worm) hypothetical protein 0.0029 0.0042 0.0152
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0082 0.0869 0.0869
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0034 0.0129 0.0416
Mycobacterium tuberculosis Probable reductase 0.0089 0.0983 0.3179
Loa Loa (eye worm) thioredoxin reductase 0.0099 0.1142 0.4182
Trypanosoma brucei monoglyceride lipase, putative 0.0224 0.3092 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0034 0.0129 0.5
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0126 0.1565 0.5061
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0224 0.3092 0.9773
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0034 0.0129 0.0416
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0224 0.3092 0.9773
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0507 0.164
Mycobacterium tuberculosis Probable dehydrogenase 0.0089 0.0983 0.3179
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0547 0.0547
Trichomonas vaginalis glutathione reductase, putative 0.0034 0.0129 0.0406
Loa Loa (eye worm) RNA binding protein 0.0061 0.0547 0.2002
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0034 0.0129 0.0416
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0042 0.0042
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0034 0.0129 0.0416
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0224 0.3092 0.9773
Echinococcus granulosus tar DNA binding protein 0.0061 0.0547 0.0547
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0082 0.0869 0.0869
Schistosoma mansoni hypothetical protein 0.0082 0.0869 0.0869
Echinococcus granulosus purine nucleoside phosphorylase 0.0126 0.1565 0.1565
Plasmodium falciparum thioredoxin reductase 0.0099 0.1142 0.3692
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0034 0.0129 0.0416
Brugia malayi TAZ zinc finger family protein 0.0188 0.2534 0.928
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.0547 0.2002
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0059 0.0507 0.164
Schistosoma mansoni purine nucleoside phosphorylase 0.0126 0.1565 0.1565
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0034 0.0129 0.0416
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0082 0.0869 0.0869
Echinococcus multilocularis purine nucleoside phosphorylase 0.0126 0.1565 0.1565
Echinococcus granulosus CREB binding protein 0.0188 0.2534 0.2534
Mycobacterium ulcerans hypothetical protein 0.0224 0.3092 1
Brugia malayi glutathione reductase 0.0099 0.1142 0.4182
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.0126 0.1565 0.5061
Echinococcus granulosus purine nucleoside phosphorylase 0.0126 0.1565 0.1565
Echinococcus granulosus purine nucleoside phosphorylase 0.0126 0.1565 0.1565
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0034 0.0129 0.0416
Plasmodium falciparum esterase, putative 0.0224 0.3092 1
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0034 0.0129 0.0416
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0034 0.0129 0.0416
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.01 0.1156 0.1156
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0082 0.0869 0.3182
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0089 0.0983 0.3179
Plasmodium vivax PST-A protein 0.0224 0.3092 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0059 0.0507 0.0507
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0089 0.0983 0.3179
Loa Loa (eye worm) apoptosis regulator protein 0.0082 0.0869 0.3182
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0201 0.273 1
Plasmodium falciparum glutathione reductase 0.0034 0.0129 0.0416
Trypanosoma brucei monoglyceride lipase, putative 0.0224 0.3092 1
Plasmodium vivax SET domain protein, putative 0.0029 0.0042 0.0134
Loa Loa (eye worm) glutathione reductase 0.0099 0.1142 0.4182
Loa Loa (eye worm) TAR-binding protein 0.0061 0.0547 0.2002
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0034 0.0129 0.5
Schistosoma mansoni hypothetical protein 0.0082 0.0869 0.0869
Trichomonas vaginalis mercuric reductase, putative 0.0034 0.0129 0.0406
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.0547 0.2002
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0042 0.0042
Trypanosoma cruzi trypanothione reductase, putative 0.0034 0.0129 0.0416
Treponema pallidum NADH oxidase 0.0034 0.0129 1
Echinococcus multilocularis geminin 0.0164 0.2147 0.2147
Echinococcus multilocularis purine nucleoside phosphorylase 0.0126 0.1565 0.1565
Plasmodium vivax glutathione reductase, putative 0.0099 0.1142 0.3692
Toxoplasma gondii NADPH-glutathione reductase 0.0034 0.0129 0.1126
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0025 0.0025
Echinococcus multilocularis purine nucleoside phosphorylase 0.01 0.1156 0.1156
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0089 0.0983 0.3179
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0089 0.0983 0.3179
Echinococcus granulosus thioredoxin glutathione reductase 0.01 0.1149 0.1149
Schistosoma mansoni microtubule-associated protein tau 0.0667 1 1
Brugia malayi RNA binding protein 0.0061 0.0547 0.2002
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0034 0.0129 0.0129
Echinococcus granulosus purine nucleoside phosphorylase 0.0126 0.1565 0.1565
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0034 0.0129 0.0416
Trichomonas vaginalis set domain proteins, putative 0.0229 0.3164 1
Onchocerca volvulus 0.0229 0.3164 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0114 0.1378 0.4455
Trypanosoma cruzi monoglyceride lipase, putative 0.0224 0.3092 1
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0034 0.0129 0.0416
Schistosoma mansoni hypothetical protein 0.0082 0.0869 0.0869
Schistosoma mansoni aldehyde dehydrogenase 0.0059 0.0507 0.0507
Mycobacterium ulcerans lysophospholipase 0.0224 0.3092 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0547 0.0547
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0089 0.0983 0.3179
Echinococcus multilocularis thioredoxin glutathione reductase 0.01 0.1149 0.1149
Plasmodium falciparum thioredoxin reductase 0.0034 0.0129 0.0416
Loa Loa (eye worm) CBP-B 0.0188 0.2534 0.928
Schistosoma mansoni hypothetical protein 0.0164 0.2147 0.2147
Loa Loa (eye worm) hypothetical protein 0.0082 0.0869 0.3182
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0126 0.1565 0.4879
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0034 0.0129 0.0416
Plasmodium falciparum lysophospholipase, putative 0.0224 0.3092 1
Schistosoma mansoni CREB-binding protein 2 0.0188 0.2534 0.2534
Toxoplasma gondii thioredoxin reductase 0.0099 0.1142 1
Trichomonas vaginalis conserved hypothetical protein 0.0224 0.3092 0.9773
Echinococcus multilocularis purine nucleoside phosphorylase 0.0126 0.1565 0.1565
Plasmodium vivax thioredoxin reductase, putative 0.0099 0.1142 0.3692
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0042 0.0042
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0034 0.0129 1
Giardia lamblia NADH oxidase lateral transfer candidate 0.0034 0.0129 0.0822
Echinococcus granulosus CREB binding protein 0.0188 0.2534 0.2534
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0042 0.0042
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0034 0.0129 0.0416
Leishmania major monoglyceride lipase, putative 0.0224 0.3092 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0059 0.0507 0.0507
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0034 0.0129 0.0471
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0034 0.0129 0.0416
Mycobacterium tuberculosis Possible lysophospholipase 0.0224 0.3092 1
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0082 0.0869 0.0869
Mycobacterium ulcerans aldehyde dehydrogenase 0.0059 0.0507 0.164
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0034 0.0129 0.0416
Trypanosoma brucei trypanothione reductase 0.0099 0.1142 0.3692
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0034 0.0129 0.0416
Echinococcus multilocularis tar DNA binding protein 0.0061 0.0547 0.0547
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0224 0.3092 0.9773
Schistosoma mansoni purine nucleoside phosphorylase 0.0126 0.1565 0.1565
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0126 0.1565 0.4946
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0042 0.0042
Schistosoma mansoni apoptosis regulator bax 0.0082 0.0869 0.0869
Plasmodium falciparum lysophospholipase, putative 0.0224 0.3092 1
Trichomonas vaginalis conserved hypothetical protein 0.0224 0.3092 0.9773
Brugia malayi Pre-SET motif family protein 0.0201 0.273 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0034 0.0129 0.0416
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0034 0.0129 0.0416
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0082 0.0869 0.0869
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0034 0.0129 0.0129
Echinococcus multilocularis purine nucleoside phosphorylase 0.0126 0.1565 0.1565
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0224 0.3092 0.9773
Echinococcus granulosus purine nucleoside phosphorylase 0.0126 0.1565 0.1565
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0034 0.0129 0.0416
Brugia malayi purine nucleoside phosphorylase I, inosine and guanosine-specific family protein 0.0126 0.1565 0.5732
Echinococcus multilocularis CREB binding protein 0.0188 0.2534 0.2534
Echinococcus multilocularis purine nucleoside phosphorylase 0.01 0.1156 0.1156
Loa Loa (eye worm) hypothetical protein 0.01 0.1156 0.4235
Echinococcus multilocularis microtubule associated protein 2 0.0667 1 1
Leishmania major trypanothione reductase 0.0099 0.1142 0.3692
Brugia malayi TAR-binding protein 0.0061 0.0547 0.2002
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0126 0.1565 0.5061
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0547 0.0547
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0224 0.3092 1
Plasmodium falciparum glutathione reductase 0.0099 0.1142 0.3692
Brugia malayi Thioredoxin reductase 0.0099 0.1142 0.4182
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0188 0.2534 0.2534
Echinococcus granulosus purine nucleoside phosphorylase 0.0126 0.1565 0.1565

Activities

No activities found for this compound.

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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