Detailed information for compound 1440075

Basic information

Technical information
  • TDR Targets ID: 1440075
  • Name: [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxoe thyl] 3-[(4-methylphenyl)sulfonylamino]propan oate
  • MW: 407.441 | Formula: C18H21N3O6S
  • H donors: 2 H acceptors: 5 LogP: 0.93 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC(=O)c1cccn1C)COC(=O)CCNS(=O)(=O)c1ccc(cc1)C
  • InChi: 1S/C18H21N3O6S/c1-13-5-7-14(8-6-13)28(25,26)19-10-9-17(23)27-12-16(22)20-18(24)15-4-3-11-21(15)2/h3-8,11,19H,9-10,12H2,1-2H3,(H,20,22,24)
  • InChiKey: JVYDCZWAVQJGIE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-[(1-methylpyrrole-2-carbonyl)amino]-2-oxo-ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
  • 3-[(4-methylphenyl)sulfonylamino]propanoic acid [2-[[(1-methyl-2-pyrrolyl)-oxomethyl]amino]-2-oxoethyl] ester
  • 3-[(4-methylphenyl)sulfonylamino]propionic acid [2-keto-2-[(1-methylpyrrole-2-carbonyl)amino]ethyl] ester
  • [2-[(1-methylpyrrol-2-yl)carbonylamino]-2-oxo-ethyl] 3-[(4-methylphenyl)sulfonylamino]propanoate
  • 5587-05-3
  • T5281500
  • ZINC03355446
  • MLS000774116
  • SMR000365138

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ataxin 2 Starlite/ChEMBL No references

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 chromatin regulatory protein sir2, putative 0.4369 1 1
Mycobacterium ulcerans NAD-dependent deacetylase 0.0893 0.2 0.5
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.2822 0.6439 0.5549
Leishmania major silent information regulator 2, putative 0.4369 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.2822 0.6439 0.5549
Brugia malayi transcriptional regulator, Sir2 family protein 0.0893 0.2 0.2
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0893 0.2 0.5
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.4369 1 1
Echinococcus multilocularis chromatin regulatory protein sir2 0.4369 1 1
Loa Loa (eye worm) sirtuin 4 0.0893 0.2 0.2
Leishmania major sir2-family protein-like protein 0.0893 0.2 0.1989
Plasmodium vivax hypothetical protein, conserved 0.0893 0.2 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.4369 1 1
Brugia malayi NAD-dependent deacetylase SIRT1 0.2822 0.6439 0.6439
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0893 0.2 0.1989
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.4369 1 1
Plasmodium falciparum transcriptional regulatory protein sir2b 0.0893 0.2 1
Loa Loa (eye worm) transcriptional regulator 0.0893 0.2 0.2
Trypanosoma brucei Silent information regulator 2 related protein 3 0.0893 0.2 0.1989
Leishmania major NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe 0.0893 0.2 0.1989
Toxoplasma gondii histone deacetylase SIR2 0.0893 0.2 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.4369 1 1
Brugia malayi hypothetical protein 0.003 0.0014 0.0014
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.4369 1 1
Plasmodium vivax NAD-dependent deacetylase, putative 0.0893 0.2 1
Mycobacterium ulcerans Sir2-like regulatory protein 0.0893 0.2 0.5
Brugia malayi transcriptional regulator, Sir2 family protein 0.0893 0.2 0.2
Loa Loa (eye worm) hypothetical protein 0.003 0.0014 0.0014
Echinococcus granulosus chromatin regulatory protein sir2 0.4369 1 1
Giardia lamblia Hypothetical protein 0.4369 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.4369 1 1
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.2822 0.6439 0.5549
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.4369 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.2822 0.6439 0.5549
Loa Loa (eye worm) hypothetical protein 0.1929 0.4383 0.4383
Loa Loa (eye worm) hypothetical protein 0.2822 0.6439 0.6439
Schistosoma mansoni chromatin regulatory protein sir2 0.4369 1 1
Loa Loa (eye worm) transcriptional regulator 0.4369 1 1
Trypanosoma brucei SIR2-like protein 4, putative 0.0893 0.2 0.1989
Schistosoma mansoni chromatin regulatory protein sir2 0.4369 1 1
Toxoplasma gondii histone deacetylase SIR2-like 0.0893 0.2 1
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.2822 0.6439 0.5549
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.4369 1 1
Loa Loa (eye worm) transcriptional regulator 0.0893 0.2 0.2
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.2822 0.6439 0.5549
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0893 0.2 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.2822 0.6439 0.5549
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.2822 0.6439 0.5549
Trypanosoma brucei Silent information regulator 2 related protein 1 0.4369 1 1
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0893 0.2 0.1989

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 112.219 um PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)] ChEMBL. No reference
Potency (functional) 6.5733 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 89.1251 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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