Detailed information for compound 1611174

Basic information

Technical information
  • TDR Targets ID: 1611174
  • Name: (3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylidene ]-5-nitro-1H-indol-2-one
  • MW: 285.255 | Formula: C14H11N3O4
  • H donors: 2 H acceptors: 3 LogP: 1.52 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc[nH]c1/C=C/1\C(=O)Nc2c1cc(cc2)[N+](=O)[O-]
  • InChi: 1S/C14H11N3O4/c1-21-13-4-5-15-12(13)7-10-9-6-8(17(19)20)2-3-11(9)16-14(10)18/h2-7,15H,1H3,(H,16,18)/b10-7-
  • InChiKey: SLCCUCULKBLWSV-YFHOEESVSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • (3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylene]-5-nitro-indolin-2-one
  • (3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylene]-5-nitro-2-indolinone
  • (3Z)-3-[(3-methoxy-1H-pyrrol-2-yl)methylene]-5-nitro-oxindole

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cyclin E1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) cyclin domain-containing protein Get druggable targets OG5_133273 All targets in OG5_133273
Brugia malayi Cyclin, N-terminal domain containing protein Get druggable targets OG5_133273 All targets in OG5_133273

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
Brugia malayi acyl-CoA desaturase 0.0169 0.4199 0.4199
Entamoeba histolytica hypothetical protein 0.0081 0 0.5
Entamoeba histolytica hypothetical protein 0.0081 0 0.5
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0169 0.4199 0.5
Entamoeba histolytica hypothetical protein 0.0081 0 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0081 0 0.5
Onchocerca volvulus 0.0184 0.4909 0.5
Plasmodium falciparum stearoyl-CoA desaturase 0.0169 0.4199 0.5
Leishmania major stearic acid desaturase, putative 0.0184 0.4909 0.5
Trypanosoma cruzi fatty acid desaturase, putative 0.0184 0.4909 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0081 0 0.5
Loa Loa (eye worm) cyclin domain-containing protein 0.029 1 1
Trypanosoma brucei fatty acid desaturase, putative 0.0184 0.4909 0.5
Leishmania major fatty-acid desaturase, putative 0.0184 0.4909 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0081 0 0.5
Onchocerca volvulus 0.0184 0.4909 0.5
Entamoeba histolytica hypothetical protein 0.0081 0 0.5
Schistosoma mansoni hypothetical protein 0.0081 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 39 nM Inhibition of human CDK2/CyclinE expressed in baculovirus insect cell system using Rb as substrate after 30 mins by scintillation counting ChEMBL. 12659774
IC50 (functional) = 692 nM Antiproliferative activity against human RKO cells after 5 days by MTT assay ChEMBL. 12659774
IC50 (functional) = 7455 nM Antiproliferative activity against human MDA-MB-435 cells after 5 days by MTT assay ChEMBL. 12659774

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 12659774

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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