Detailed information for compound 1611292

Basic information

Technical information
  • TDR Targets ID: 1611292
  • Name: 3-(3,4-dimethoxyphenyl)-N-methyl-N-(2-phenyle thyl)prop-2-en-1-amine
  • MW: 311.418 | Formula: C20H25NO2
  • H donors: 0 H acceptors: 0 LogP: 4.3 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(/C=C/CN(CCc2ccccc2)C)ccc1OC
  • InChi: 1S/C20H25NO2/c1-21(15-13-17-8-5-4-6-9-17)14-7-10-18-11-12-19(22-2)20(16-18)23-3/h4-12,16H,13-15H2,1-3H3/b10-7+
  • InChiKey: FUZHNUFZOJGOGA-JXMROGBWSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-(2-phenylethyl)prop-2-en-1-amine
  • 3-(3,4-dimethoxyphenyl)prop-2-enyl-methyl-(2-phenylethyl)amine
  • [(E)-3-(3,4-dimethoxyphenyl)prop-2-enyl]-methyl-(2-phenylethyl)amine
  • NCI60_008543
  • 3-(3,4-Dimethoxyphenyl)-N-methyl-N-(2-phenylethyl)-2-propen-1-amine
  • AIDS-132612
  • AIDS132612
  • N-(3,4-Dimethoxycinnamyl)-N-methyl-N-(2-phenylethyl)amine
  • NSC626952

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
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.023 0.0265 0.0265
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E2 0.023 0.0265 0.0265
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0566 0.0781 0.0781
Trypanosoma brucei dihydrolipoamide acetyltransferase E2 subunit, putative 0.023 0.0265 0.0265
Brugia malayi MH2 domain containing protein 0.0134 0.0118 0.0122
Schistosoma mansoni hypothetical protein 0.0381 0.0497 0.0497
Trypanosoma brucei dihydrolipoamide branched chain transacylase, putative 0.023 0.0265 0.0265
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0083 0.004 1
Schistosoma mansoni tar DNA-binding protein 0.0071 0.0021 0.0021
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.023 0.0265 0.0431
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.023 0.0265 0.0265
Schistosoma mansoni tar DNA-binding protein 0.0071 0.0021 0.0021
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0891 0.1279 0.1279
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0891 0.1279 0.2077
Echinococcus granulosus geminin 0.0381 0.0497 0.0497
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0083 0.004 0.004
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0891 0.1279 0.2905
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0083 0.004 0.0064
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.1121 0.1632 1
Toxoplasma gondii 2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein 0.023 0.0265 0.0265
Trypanosoma brucei 2-oxoglutarate dehydrogenase E2 component, putative 0.023 0.0265 0.0265
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.4757 0.7212 1
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0891 0.1279 0.2905
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.6574 1 1
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0891 0.1279 0.1279
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0566 0.0781 0.0742
Toxoplasma gondii dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase 0.023 0.0265 0.0265
Brugia malayi follicle stimulating hormone receptor 0.0521 0.0711 0.0737
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.023 0.0265 0.0431
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0891 0.1279 0.2905
Plasmodium falciparum carbamoyl phosphate synthetase 0.0566 0.0781 0.0742
Leishmania major 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.023 0.0265 0.0265
Echinococcus granulosus tar DNA binding protein 0.0071 0.0021 0.0021
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0083 0.004 0.004
Brugia malayi RNA recognition motif domain containing protein 0.0071 0.0021 0.0022
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0071 0.0021 0.0022
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.2504 0.3755 0.3755
Trypanosoma cruzi dihydrolipoamide acetyltransferase, putative 0.023 0.0265 0.0431
Brugia malayi Carboxyl transferase domain containing protein 0.6344 0.9647 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0891 0.1279 0.2905
Loa Loa (eye worm) RNA binding protein 0.0071 0.0021 0.0022
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0891 0.1279 0.2905
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0891 0.1279 0.1279
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.023 0.0265 0.0275
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.2504 0.3755 1
Leishmania major carboxylase, putative 0.2504 0.3755 0.3755
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0566 0.0781 0.1476
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0891 0.1279 0.1279
Echinococcus granulosus microtubule associated protein 2 0.0776 0.1102 0.1102
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0566 0.0781 0.0781
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.4757 0.7212 1
Leishmania major dihydrolipoamide acetyltransferase precursorlike protein 0.023 0.0265 0.0265
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.2504 0.3755 0.3755
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.023 0.0265 0.0265
Brugia malayi hypothetical protein 0.034 0.0433 0.0449
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.2504 0.3755 1
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0083 0.004 0.004
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0891 0.1279 0.1279
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.6574 1 1
Toxoplasma gondii dihydrolipoamide acyltransferase, putative 0.023 0.0265 0.0265
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0891 0.1279 0.2905
Loa Loa (eye worm) TAR-binding protein 0.0071 0.0021 0.0022
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0891 0.1279 0.2905
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.2504 0.3755 0.3755
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.6344 0.9647 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.2504 0.3755 0.3755
Schistosoma mansoni hypothetical protein 0.0381 0.0497 0.0497
Loa Loa (eye worm) hypothetical protein 0.023 0.0265 0.0275
Brugia malayi TAR-binding protein 0.0071 0.0021 0.0022
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0891 0.1279 0.2905
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0566 0.0781 0.1476
Schistosoma mansoni tar DNA-binding protein 0.0071 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0083 0.004 0.0041
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.2504 0.3755 1
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.023 0.0265 0.0265
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.2504 0.3755 1
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0083 0.004 0.004
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0891 0.1279 0.2905
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.023 0.0265 0.0265
Loa Loa (eye worm) hypothetical protein 0.023 0.0265 0.0275
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.2504 0.3755 0.3755
Loa Loa (eye worm) transcription factor SMAD2 0.0134 0.0118 0.0122
Treponema pallidum pyruvate carboxylase subunit B 0.023 0.0265 0.5
Leishmania major acetyl-CoA carboxylase, putative 0.6574 1 1
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0891 0.1279 0.1279
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.2504 0.3755 0.6098
Echinococcus granulosus Biotin lipoyl attachment 0.023 0.0265 0.0265
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0083 0.004 0.004
Leishmania major dihydrolipoamide acetyltransferase precursor, putative 0.023 0.0265 0.0265
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0891 0.1279 0.3233
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.023 0.0265 0.0265
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0083 0.004 1
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.023 0.0265 0.0275
Entamoeba histolytica acetyl-coA carboxylase, putative 0.1121 0.1632 1
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0566 0.0781 0.1268
Loa Loa (eye worm) hypothetical protein 0.023 0.0265 0.0275
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.2504 0.3755 0.3755
Toxoplasma gondii biotin-requiring enzyme domain-containing protein 0.023 0.0265 0.0265
Trichomonas vaginalis conserved hypothetical protein 0.0083 0.004 1
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0083 0.004 0.0041
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0083 0.004 0.0243
Echinococcus multilocularis microtubule associated protein 2 0.0776 0.1102 0.1102
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0566 0.0781 0.1268
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0566 0.0781 0.0781
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.023 0.0265 0.0265
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.023 0.0265 0.0265
Echinococcus multilocularis tar DNA binding protein 0.0071 0.0021 0.0021
Schistosoma mansoni microtubule-associated protein tau 0.0776 0.1102 0.1102
Loa Loa (eye worm) hypothetical protein 0.034 0.0433 0.0449
Onchocerca volvulus 0.034 0.0433 0.5
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0083 0.004 0.004
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0891 0.1279 0.2905
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0083 0.004 0.004
Schistosoma mansoni tar DNA-binding protein 0.0071 0.0021 0.0021
Loa Loa (eye worm) MH2 domain-containing protein 0.0134 0.0118 0.0122
Echinococcus multilocularis ubiquitin specific protease 41 0.0083 0.004 0.004
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.2504 0.3755 0.3755
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.023 0.0265 0.0431
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0911 0.1311 0.1311
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.2504 0.3755 0.6098
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.6574 1 1
Schistosoma mansoni pyruvate carboxylase 0.2504 0.3755 0.3755
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0891 0.1279 0.2077
Trypanosoma brucei unspecified product 0.1646 0.2438 0.2438
Echinococcus granulosus ubiquitin specific protease 41 0.0083 0.004 0.004
Echinococcus multilocularis geminin 0.0381 0.0497 0.0497
Trypanosoma brucei pyruvate dehydrogenase complex E3 binding protein, putative 0.023 0.0265 0.0265
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.023 0.0265 0.0431
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0891 0.1279 0.1279
Toxoplasma gondii carbamoylphosphate synthetase 0.0566 0.0781 0.0781
Trypanosoma brucei acetyl-CoA carboxylase 0.6574 1 1
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0083 0.004 0.004
Schistosoma mansoni aspartate carbamoyltransferase 0.0566 0.0781 0.0781
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0891 0.1279 0.2905
Mycobacterium ulcerans pyruvate carboxylase 0.2504 0.3755 1
Brugia malayi RNA binding protein 0.0071 0.0021 0.0022
Toxoplasma gondii pyruvate carboxylase 0.2504 0.3755 0.3755
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0891 0.1279 0.2077
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0891 0.1279 0.2905
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.023 0.0265 0.0431
Leishmania major carbamoyl-phosphate synthase, putative 0.0566 0.0781 0.0781
Schistosoma mansoni acetyl-CoA carboxylase 0.6574 1 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0083 0.004 0.0064
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.2504 0.3755 1
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.2504 0.3755 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.2504 0.3755 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.407 0.6157 1
Leishmania major dihydrolipoamide branched chain transacylase, putative 0.023 0.0265 0.0265
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0521 0.0711 0.0737
Schistosoma mansoni tar DNA-binding protein 0.0071 0.0021 0.0021
Chlamydia trachomatis biotin carboxylase 0.2274 0.3401 1
Echinococcus multilocularis Biotin lipoyl attachment 0.023 0.0265 0.0265
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.023 0.0265 0.0431
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.023 0.0265 0.0275

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.311 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.64 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.228 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.205 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.18 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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