Detailed information for compound 1605523

Basic information

Technical information
  • TDR Targets ID: 1605523
  • Name: [4-[(E)-[3-(dimethylaminomethyl)-2-oxocyclope ntylidene]methyl]-2-methoxyphenyl] benzoate h ydrochloride
  • MW: 415.91 | Formula: C23H26ClNO4
  • H donors: 0 H acceptors: 2 LogP: 4.71 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC(=O)c1ccccc1)/C=C/1\CCC(C1=O)CN(C)C.Cl
  • InChi: 1S/C23H25NO4.ClH/c1-24(2)15-19-11-10-18(22(19)25)13-16-9-12-20(21(14-16)27-3)28-23(26)17-7-5-4-6-8-17;/h4-9,12-14,19H,10-11,15H2,1-3H3;1H/b18-13+;
  • InChiKey: ZORIDTSLJBDWTB-PUBYZPQMSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [4-[[3-(dimethylaminomethyl)-2-oxocyclopentylidene]methyl]-2-methoxyphenyl] benzoate hydrochloride
  • [4-[(E)-[3-(dimethylaminomethyl)-2-oxo-cyclopentylidene]methyl]-2-methoxy-phenyl] benzoate hydrochloride
  • [4-[[3-(dimethylaminomethyl)-2-oxo-cyclopentylidene]methyl]-2-methoxy-phenyl] benzoate hydrochloride
  • benzoic acid [4-[(E)-[3-(dimethylaminomethyl)-2-oxocyclopentylidene]methyl]-2-methoxyphenyl] ester hydrochloride
  • benzoic acid [4-[[3-(dimethylaminomethyl)-2-oxocyclopentylidene]methyl]-2-methoxyphenyl] ester hydrochloride
  • benzoic acid [4-[[3-(dimethylaminomethyl)-2-keto-cyclopentylidene]methyl]-2-methoxy-phenyl] ester hydrochloride
  • benzoic acid [4-[(E)-[3-(dimethylaminomethyl)-2-keto-cyclopentylidene]methyl]-2-methoxy-phenyl] ester hydrochloride
  • Cyclopentanone, 2-[[4-(benzoyloxy)-3-methoxyphenyl] methylene]-5-[(dimethylamino)methyl]-, hydrochloride
  • NSC639518

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
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0036 0.084 0.1676
Echinococcus granulosus tyrosine protein kinase Blk 0.0026 0.045 0.045
Echinococcus granulosus tyrosine protein kinase HCK 0.0024 0.034 0.034
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0102 0.3441 0.3226
Echinococcus multilocularis tyrosine protein kinase Blk 0.0026 0.045 0.045
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0102 0.3441 0.5531
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0029 0.0557 0.0557
Brugia malayi Furin-like cysteine rich region family protein 0.0045 0.1195 0.1241
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0102 0.3441 1
Chlamydia trachomatis biotin carboxylase 0.0092 0.3069 1
Brugia malayi Carboxyl transferase domain containing protein 0.0257 0.9629 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.0029 0.0557 0.0557
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0036 0.084 0.1676
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0036 0.084 0.0541
Trypanosoma brucei acetyl-CoA carboxylase 0.0267 1 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.0029 0.0557 0.0557
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0102 0.3441 0.5531
Echinococcus multilocularis tyrosine protein kinase HCK 0.0024 0.034 0.034
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0102 0.3441 0.3226
Loa Loa (eye worm) TK/INSR protein kinase 0.0097 0.3275 0.3401
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0102 0.3441 0.3226
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0102 0.3441 1
Toxoplasma gondii pyruvate carboxylase 0.0102 0.3441 0.3226
Brugia malayi Protein kinase domain containing protein 0.0055 0.157 0.1631
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0102 0.3441 0.3226
Loa Loa (eye worm) TK protein kinase 0.0024 0.034 0.0353
Schistosoma mansoni tyrosine kinase 0.0045 0.1195 0.0907
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0029 0.0557 0.0557
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0029 0.0557 0.0557
Schistosoma mansoni tyrosine kinase 0.0043 0.1109 0.0818
Echinococcus multilocularis tyrosine protein kinase Srms 0.0026 0.045 0.045
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0102 0.3441 0.3226
Echinococcus granulosus tyrosine protein kinase Src42A 0.0024 0.0364 0.0364
Echinococcus granulosus tyrosine protein kinase Src42A 0.0029 0.0557 0.0557
Schistosoma mansoni pyruvate carboxylase 0.0102 0.3441 0.3226
Schistosoma mansoni tyrosine kinase 0.0097 0.3275 0.3055
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0046 0.1212 1
Schistosoma mansoni tyrosine kinase 0.0043 0.1109 0.0818
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0036 0.084 0.1676
Schistosoma mansoni tyrosine kinase 0.0029 0.0557 0.0248
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0097 0.3275 0.3275
Loa Loa (eye worm) SRC-1 0.0029 0.0557 0.0578
Loa Loa (eye worm) hypothetical protein 0.0052 0.1484 0.1541
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0193 0.7072 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0102 0.3441 1
Echinococcus granulosus tyrosine protein kinase Lyn 0.0029 0.0557 0.0557
Schistosoma mansoni tyrosine kinase 0.0029 0.0557 0.0248
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0267 1 1
Schistosoma mansoni tyrosine kinase 0.0045 0.1195 0.0907
Echinococcus granulosus tyrosine protein kinase Fyn 0.0029 0.0557 0.0557
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0267 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0026 0.045 0.045
Leishmania major acetyl-CoA carboxylase, putative 0.0267 1 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0102 0.3441 1
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0029 0.0557 0.0557
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0102 0.3441 1
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0029 0.0557 0.0557
Echinococcus multilocularis insulin receptor 0.0097 0.3275 0.3275
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0036 0.084 0.1676
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0045 0.1195 0.1195
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0036 0.084 0.1676
Loa Loa (eye worm) TK/EGFR protein kinase 0.0045 0.1195 0.1241
Echinococcus multilocularis epidermal growth factor receptor 0.0045 0.1195 0.1195
Loa Loa (eye worm) TK protein kinase 0.0026 0.045 0.0467
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0102 0.3441 0.3441
Leishmania major carboxylase, putative 0.0102 0.3441 0.3226
Echinococcus multilocularis epidermal growth factor receptor 0.0045 0.1195 0.1195
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0029 0.0557 0.0557
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0026 0.045 0.045
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0102 0.3441 0.3441
Brugia malayi protein-tyrosine kinase 0.0026 0.045 0.0467
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0036 0.084 0.0541
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0029 0.0557 0.0557
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0029 0.0557 0.0557
Schistosoma mansoni acetyl-CoA carboxylase 0.0267 1 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0029 0.0557 0.0557
Trypanosoma brucei unspecified product 0.0067 0.2058 0.1798
Echinococcus granulosus epidermal growth factor receptor 0.0045 0.1195 0.1195
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0046 0.1212 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0102 0.3441 1
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0036 0.084 0.0927
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0036 0.084 0.084
Schistosoma mansoni tyrosine kinase 0.0045 0.1195 0.0907
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0193 0.7072 1
Schistosoma mansoni tyrosine kinase 0.0043 0.1109 0.0818
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0036 0.084 0.084
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0036 0.084 0.0541
Echinococcus granulosus epidermal growth factor receptor 0.0045 0.1195 0.1195
Echinococcus granulosus tyrosine protein kinase Fyn 0.0029 0.0557 0.0557
Schistosoma mansoni tyrosine kinase 0.0097 0.3275 0.3055
Trypanosoma cruzi acetyl-CoA carboxylase 0.0165 0.5964 1
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0036 0.084 0.1676
Echinococcus granulosus tyrosine kinase 0.0026 0.045 0.045
Echinococcus granulosus insulin receptor 0.0097 0.3275 0.3275
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0029 0.0557 0.0557
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0102 0.3441 1
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0036 0.084 0.0541
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0097 0.3275 0.3275
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0036 0.084 0.0927
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0024 0.0364 0.0364
Brugia malayi SRC-1 0.0029 0.0557 0.0578
Brugia malayi Protein kinase domain containing protein 0.0097 0.3275 0.3401
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0257 0.9629 1
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0036 0.084 0.0541
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0036 0.084 0.0927
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0029 0.0557 0.0557
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0036 0.084 0.1676
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0267 1 1
Mycobacterium ulcerans pyruvate carboxylase 0.0102 0.3441 1

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -5.719 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.968 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) -4.851 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.816 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.813 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.809 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) -4.799 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) -4.792 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) -4.789 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) -4.789 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.76 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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.