Detailed information for compound 1883866

Basic information

Technical information
  • TDR Targets ID: 1883866
  • Name: 2-chloro-4-[5-[(Z)-[1-(3-chlorophenyl)-3,5-di oxopyrazolidin-4-ylidene]methyl]furan-2-yl]be nzoic acid
  • MW: 443.236 | Formula: C21H12Cl2N2O5
  • H donors: 2 H acceptors: 4 LogP: 4.37 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)N1NC(=O)/C(=C/c2ccc(o2)c2ccc(c(c2)Cl)C(=O)O)/C1=O
  • InChi: 1S/C21H12Cl2N2O5/c22-12-2-1-3-13(9-12)25-20(27)16(19(26)24-25)10-14-5-7-18(30-14)11-4-6-15(21(28)29)17(23)8-11/h1-10H,(H,24,26)(H,28,29)/b16-10-
  • InChiKey: XVLQZWSQEMKEIL-YBEGLDIGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-chloro-4-[5-[(Z)-[1-(3-chlorophenyl)-3,5-dioxo-pyrazolidin-4-ylidene]methyl]-2-furyl]benzoic acid
  • 2-chloro-4-[5-[(Z)-[1-(3-chlorophenyl)-3,5-dioxo-4-pyrazolidinylidene]methyl]-2-furyl]benzoic acid
  • 2-chloro-4-[5-[(Z)-[1-(3-chlorophenyl)-3,5-diketo-pyrazolidin-4-ylidene]methyl]-2-furyl]benzoic acid
  • 2-chloro-4-[5-[(Z)-[1-(3-chlorophenyl)-3,5-dioxo-pyrazolidin-4-ylidene]methyl]furan-2-yl]benzoic acid
  • AG-690/37152117

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL References
Homo sapiens kelch-like ECH-associated protein 1 References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Kelch repeat type 1 Get druggable targets OG5_134673 All targets in OG5_134673
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134673 All targets in OG5_134673
Schistosoma japonicum ko:K10456 kelch-like protein 19, putative Get druggable targets OG5_134673 All targets in OG5_134673
Schistosoma japonicum Kelch-like ECH-associated protein 1, putative Get druggable targets OG5_134673 All targets in OG5_134673
Echinococcus multilocularis kelch ECH associated protein 1 Get druggable targets OG5_134673 All targets in OG5_134673
Echinococcus granulosus kelch ECH associated protein 1 Get druggable targets OG5_134673 All targets in OG5_134673
Echinococcus multilocularis kelch ECH associated protein 1 Get druggable targets OG5_134673 All targets in OG5_134673
Echinococcus granulosus kelch ECH associated protein 1 like Get druggable targets OG5_134673 All targets in OG5_134673
Echinococcus granulosus kelch ECH associated protein 1 like Get druggable targets OG5_134673 All targets in OG5_134673
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Kelch motif family protein kelch-like ECH-associated protein 1 624 aa 565 aa 31.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis kelch protein 3 0 0.0003 0.0003
Schistosoma mansoni hypothetical protein 0 0.0003 0.0003
Loa Loa (eye worm) kelch domain-containing protein family protein 0 0.0003 1
Onchocerca volvulus 0 0 0.5
Loa Loa (eye worm) ring canal kelch protein 0 0.0003 1
Schistosoma mansoni hypothetical protein 0 0.0003 0.0003
Echinococcus granulosus kelch ECH associated protein 1 like 0.0114 0.9972 1
Entamoeba histolytica hypothetical protein 0.0043 0.3781 0.5
Echinococcus granulosus kelch protein 18 0 0.0003 0.0003
Echinococcus multilocularis ectoderm neural cortex protein 1 0 0.0003 0.0003
Entamoeba histolytica hypothetical protein 0.0043 0.3781 0.5
Echinococcus granulosus kelch protein 3 0 0.0003 0.0003
Echinococcus granulosus kelch ECH associated protein 1 0.0114 0.9972 1
Schistosoma mansoni hypothetical protein 0 0.0003 0.0003
Echinococcus granulosus kelch protein 10 0 0.0003 0.0003
Echinococcus multilocularis kelch protein 10 0 0.0003 0.0003
Echinococcus multilocularis kelch ECH associated protein 1 0.0114 0.9972 0.9972
Onchocerca volvulus 0 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.3781 0.5
Schistosoma mansoni hypothetical protein 0.0114 1 1
Loa Loa (eye worm) Klhl5 protein 0 0.0003 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.3781 0.3781
Brugia malayi Kelch-like protein X 0 0.0003 0.0007
Onchocerca volvulus 0 0 0.5
Schistosoma mansoni hypothetical protein 0 0.0003 0.0003
Schistosoma mansoni hypothetical protein 0.0043 0.3781 0.3781
Echinococcus granulosus kelch protein 12 0 0.0003 0.0003
Echinococcus multilocularis kelch protein 12 0 0.0003 0.0003
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.3781 0.3792
Brugia malayi hypothetical protein 0.0043 0.3781 1
Brugia malayi BTB/POZ domain containing protein 0 0.0003 0.0007
Brugia malayi Kelch motif family protein 0 0.0003 0.0007
Schistosoma mansoni hypothetical protein 0 0.0003 0.0003
Schistosoma mansoni hypothetical protein 0 0.0003 0.0003
Echinococcus granulosus ectoderm neural cortex protein 1 0 0.0003 0.0003
Brugia malayi Kelch motif family protein 0 0.0003 0.0007
Echinococcus multilocularis kelch protein 18 0 0.0003 0.0003
Echinococcus multilocularis kelch ECH associated protein 1 0.0114 0.9972 0.9972
Echinococcus granulosus kelch ECH associated protein 1 like 0.0114 0.9972 1
Schistosoma mansoni hypothetical protein 0 0.0003 0.0003
Entamoeba histolytica hypothetical protein 0.0043 0.3781 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.3781 0.3781
Onchocerca volvulus 0 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Delta Tm (binding) = 2 degrees C Binding affinity to kelch domain of Keap1 (unknown origin) assessed as change in melting temperature after 15 mins by differential scanning fluorimetry assay ChEMBL. 24417449
Kd (binding) = 15.2 uM Inhibition of Keap1-Nrf2 (unknown origin) interaction assessed as compound's equilibrium dissociation constant after 60 mins by fluorescence anisotropy assay ChEMBL. 24417449

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

1 literature reference was collected for this gene.

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