Detailed information for compound 72862

Basic information

Technical information
  • TDR Targets ID: 72862
  • Name: dimethyl 3-[4,5-dimethoxy-2-(methoxymethoxy)p henyl]-4-(3,4-dimethoxyphenyl)-1-[2-(3,4-dime thoxyphenyl)ethyl]pyrrole-2,5-dicarboxylate
  • MW: 679.71 | Formula: C36H41NO12
  • H donors: 0 H acceptors: 2 LogP: 5.93 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: COCOc1cc(OC)c(cc1c1c(c2ccc(c(c2)OC)OC)c(n(c1C(=O)OC)CCc1ccc(c(c1)OC)OC)C(=O)OC)OC
  • InChi: 1S/C36H41NO12/c1-40-20-49-26-19-30(46-7)29(45-6)18-23(26)32-31(22-11-13-25(42-3)28(17-22)44-5)33(35(38)47-8)37(34(32)36(39)48-9)15-14-21-10-12-24(41-2)27(16-21)43-4/h10-13,16-19H,14-15,20H2,1-9H3
  • InChiKey: VYCFJYKKUPLTSH-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-4-(3,4-dimethoxyphenyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]pyrrole-2,5-dicarboxylic acid dimethyl ester
  • 3-[4,5-dimethoxy-2-(methoxymethoxy)phenyl]-4-(3,4-dimethoxyphenyl)-1-homoveratryl-pyrrole-2,5-dicarboxylic acid dimethyl ester

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
Loa Loa (eye worm) hypothetical protein 0.0071 0.2948 0.2948
Leishmania major beta-ketoacyl synthase family protein, putative,3-oxoacyl-acyl carrier protein synthase ii, putative 0.0205 1 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.1371 0.1371
Trypanosoma brucei beta-ketoacyl-ACP synthase 0.0205 1 0.5
Onchocerca volvulus Fatty acid synthase homolog 0.0071 0.2948 1
Schistosoma mansoni voltage-gated potassium channel 0.0042 0.1371 0.1371
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0036 0.1054 0.5
Loa Loa (eye worm) beta-ketoacyl synthase domain-containing protein 0.0205 1 1
Chlamydia trachomatis 3-oxoacyl-ACP synthase 0.0205 1 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0038 0.1186 0.1186
Echinococcus multilocularis 3 oxoacyl (acyl carrier protein) synthase 0.0205 1 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0205 1 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0038 0.1186 0.1186
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0205 1 0.5
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0205 1 1
Schistosoma mansoni 3-oxoacyl-[ACP] synthase 0.0205 1 1
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 1 KasA (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0133 0.6225 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 2 KasB (beta-ketoacyl-ACP synthase) (KAS I) 0.0133 0.6225 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.092 0.092
Plasmodium vivax 3-oxoacyl-[acyl-carrier-protein] synthase i/ii, putative 0.0205 1 0.5
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier protein] synthase 1 KasA (beta-ketoacyl-ACP synthase) (KAS I) 0.0133 0.6225 1
Mycobacterium leprae 3-oxoacyl-[acyl-carrier-protein] synthase 2 KasB (BETA-KETOACYL-ACP SYNTHASE) (KAS I) 0.0133 0.6225 1
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0071 0.2948 0.2948
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0036 0.1054 0.5
Onchocerca volvulus 0.0071 0.2948 1
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0038 0.1186 0.1186
Loa Loa (eye worm) hypothetical protein 0.0071 0.2948 0.2948
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0038 0.1186 0.1186
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0071 0.2948 0.2948
Echinococcus granulosus 3 oxoacyl acyl carrier protein synthase 0.0205 1 1
Mycobacterium ulcerans 3-oxoacyl-(acyl carrier protein) synthase II 0.0205 1 1
Plasmodium falciparum 3-oxoacyl-acyl-carrier protein synthase I/II 0.0205 1 0.5
Toxoplasma gondii 3-oxoacyl-acyl-carrier protein synthase I/II, putative 0.0205 1 1
Trypanosoma cruzi beta-ketoacyl synthase family protein, putative 0.0205 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.004 uM Inhibitory concentration of vinblastine against the MDR resistant cell line HCT116/VM46 in the presence of 1 mM of the compound ChEMBL. 12729663
IC50 (functional) = 0.004 uM Inhibitory concentration of vinblastine against the MDR resistant cell line HCT116/VM46 in the presence of 1 mM of the compound ChEMBL. 12729663
IC50 (functional) = 0.05 uM Inhibitory concentration of doxorubicin against the MDR resistant cell line HCT116/VM46 in the presence of 1 mM of the compound ChEMBL. 12729663
IC50 (functional) = 0.05 uM Inhibitory concentration of doxorubicin against the MDR resistant cell line HCT116/VM46 in the presence of 1 mM of the compound ChEMBL. 12729663
IC50 (functional) = 90 uM Inhibitory concentration against human carcinoma HCT116 cell line ChEMBL. 12729663
IC50 (functional) = 90 uM Inhibitory concentration against human carcinoma HCT116 cell line ChEMBL. 12729663
IC50 (functional) > 100 uM Inhibitory concentration against MDR human carcinoma HCT116/VM46 cell line ChEMBL. 12729663
IC50 (functional) > 100 uM Inhibitory concentration against MDR human carcinoma HCT116/VM46 cell line ChEMBL. 12729663
Reversion (functional) = 20 % Percent reversion of the compound was determined in HCT116 cell line (IC50(-)/MDR IC50(+) X 100 ChEMBL. 12729663
Reversion (functional) = 20 % Percent reversion of the compound was determined in HCT116 cell line (IC50(-)/MDR IC50(+) X 100 ChEMBL. 12729663
Reversion (functional) = 50 % Percent reversion of the compound was determined in HCT116 cell line (IC50(-)/MDR IC50(+) X 100 ChEMBL. 12729663
Reversion (functional) = 50 % Percent reversion of the compound was determined in HCT116 cell line (IC50(-)/MDR IC50(+) X 100 ChEMBL. 12729663
Sensitivity (functional) = 1 Gain in sensitivity is measured as MDR IC50 (without added drug) / MDR IC50 (with added drug) in MDR HCT116/VM46 cell line ChEMBL. 12729663
Sensitivity (functional) = 18 Gain in sensitivity is measured as MDR IC50 (without added drug) / MDR IC50 (with added drug) in MDR HCT116/VM46 cell line ChEMBL. 12729663

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 12729663

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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