Detailed information for compound 1407681

Basic information

Technical information
  • TDR Targets ID: 1407681
  • Name: 6-methyl-3-[[(5-methylfuran-2-yl)methylamino] methyl]-1-[(2-methylphenyl)methyl]indole-2-ca rboxylic acid
  • MW: 402.486 | Formula: C25H26N2O3
  • H donors: 2 H acceptors: 2 LogP: 2.27 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(o1)CNCc1c2ccc(cc2n(c1C(=O)O)Cc1ccccc1C)C
  • InChi: 1S/C25H26N2O3/c1-16-8-11-21-22(14-26-13-20-10-9-18(3)30-20)24(25(28)29)27(23(21)12-16)15-19-7-5-4-6-17(19)2/h4-12,26H,13-15H2,1-3H3,(H,28,29)
  • InChiKey: MZDCICJYZCLWMW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-methyl-3-[[(5-methyl-2-furyl)methylamino]methyl]-1-[(2-methylphenyl)methyl]indole-2-carboxylic acid
  • 6-methyl-3-[[(5-methyl-2-furyl)methylamino]methyl]-1-[(2-methylphenyl)methyl]-2-indolecarboxylic acid
  • 6-methyl-1-(2-methylbenzyl)-3-[[(5-methyl-2-furyl)methylamino]methyl]indole-2-carboxylic acid
  • E847-0164
  • NCGC00125681-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
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) cyclic-nucleotide gated cation channel 0.0128 0.0519 0.1414
Echinococcus multilocularis voltage gated potassium channel 0.016 0.0879 0.0879
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.016 0.0879 0.0879
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0128 0.0519 0.0519
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.032 0.2718 1
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0128 0.0519 0.0519
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0403 0.3668 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.2324 0.8209
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0403 0.3668 0.3668
Loa Loa (eye worm) hypothetical protein 0.016 0.0879 0.2397
Schistosoma mansoni voltage-gated potassium channel 0.0435 0.4029 1
Schistosoma mansoni voltage-gated potassium channel 0.0115 0.0361 0.0895
Echinococcus multilocularis hyperpolarization activated cyclic 0.0128 0.0519 0.0519
Onchocerca volvulus 0.0286 0.2324 0.5
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0128 0.0519 0.0519
Schistosoma mansoni voltage-gated potassium channel 0.016 0.0879 0.2182
Loa Loa (eye worm) hypothetical protein 0.0358 0.315 0.8586
Echinococcus multilocularis hyperpolarization activated cyclic 0.0128 0.0519 0.0519
Schistosoma mansoni 60S ribosomal protein L21 0.0115 0.0361 0.0895
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0128 0.0519 0.1287
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0128 0.0519 0.1287
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0403 0.3668 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.032 0.2718 1
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.016 0.0879 0.2397
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0128 0.0519 0.1287
Schistosoma mansoni voltage-gated potassium channel 0.0435 0.4029 1
Echinococcus granulosus voltage gated potassium channel 0.016 0.0879 0.0879
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0128 0.0519 0.0519
Brugia malayi Pre-SET motif family protein 0.0251 0.1927 0.5253
Schistosoma mansoni voltage-gated potassium channel 0.0128 0.0519 0.1287
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0128 0.0519 0.0519
Echinococcus granulosus hyperpolarization activated cyclic 0.0128 0.0519 0.0519
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0128 0.0519 0.0519
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0128 0.0519 0.1287
Schistosoma mansoni voltage-gated potassium channel 0.016 0.0879 0.2182
Brugia malayi Cyclic-nucleotide gated cation channel 0.0128 0.0519 0.1414
Loa Loa (eye worm) hypothetical protein 0.0128 0.0519 0.1414
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0128 0.0519 0.1287
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0128 0.0519 0.0519
Echinococcus granulosus potassium voltage gated channel subfamily H 0.016 0.0879 0.0879
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0403 0.3668 0.3668
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.1927 0.5253
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0128 0.0519 0.1414
Echinococcus granulosus hyperpolarization activated cyclic 0.0128 0.0519 0.0519

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.122 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 7.9433 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (binding) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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