Detailed information for compound 1345068

Basic information

Technical information
  • TDR Targets ID: 1345068
  • Name: 3-[(3-chlorophenyl)amino]-5-furan-2-ylcyclohe x-2-en-1-one
  • MW: 287.741 | Formula: C16H14ClNO2
  • H donors: 1 H acceptors: 1 LogP: 3.28 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C=C(Nc2cccc(c2)Cl)CC(C1)c1ccco1
  • InChi: 1S/C16H14ClNO2/c17-12-3-1-4-13(9-12)18-14-7-11(8-15(19)10-14)16-5-2-6-20-16/h1-6,9-11,18H,7-8H2
  • InChiKey: PTYIYJLJTWHXJU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(3-chlorophenyl)amino]-5-(2-furyl)cyclohex-2-en-1-one
  • 3-[(3-chlorophenyl)amino]-5-(2-furyl)-1-cyclohex-2-enone
  • 3-[(3-chlorophenyl)amino]-5-furan-2-yl-cyclohex-2-en-1-one
  • EU-0074116
  • Oprea1_331224
  • Oprea1_031319
  • SMR000116602
  • STOCK1S-74764
  • MLS000526128
  • 3-(3-Chloro-phenylamino)-5-furan-2-yl-cyclohex-2-enone
  • BAS 02232298

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens bromodomain adjacent to zinc finger domain, 2B Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3G Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K01549 ATP synthase [EC3.6.3.14], putative Get druggable targets OG5_131570 All targets in OG5_131570
Brugia malayi Bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Conserved hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus granulosus bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum Cleft lip and palate transmembrane protein 1-like protein, putative Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum expressed protein Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma japonicum hypothetical protein Get druggable targets OG5_131570 All targets in OG5_131570
Echinococcus multilocularis bromodomain adjacent to zinc finger domain Get druggable targets OG5_131570 All targets in OG5_131570
Schistosoma mansoni bromodomain containing protein Get druggable targets OG5_131570 All targets in OG5_131570
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
Entamoeba histolytica hypothetical protein 0.0043 0.0029 0.5
Brugia malayi Bromodomain containing protein 0.0091 0.0098 0.0089
Entamoeba histolytica hypothetical protein 0.0043 0.0029 0.5
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0027 0.0005 0.0739
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0072 0.0071 1
Entamoeba histolytica hypothetical protein 0.0043 0.0029 0.5
Brugia malayi hypothetical protein 0.0043 0.0029 0.002
Echinococcus granulosus fetal alzheimer antigen falz 0.0027 0.0005 0.0739
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.2693 0.3908 0.5
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0027 0.0005 0.0679
Brugia malayi Bromodomain containing protein 0.0046 0.0033 0.0024
Loa Loa (eye worm) hypothetical protein 0.0052 0.0041 0.0039
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.2693 0.3908 0.5
Loa Loa (eye worm) hypothetical protein 0.0182 0.0233 0.0231
Loa Loa (eye worm) hypothetical protein 0.0049 0.0037 0.0036
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.6854 1 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0029 0.4088
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0043 0.0029 0.4076
Leishmania major malonyl-coa decarboxylase-like protein 0.2693 0.3908 0.5
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0043 0.0029 0.4076
Onchocerca volvulus 0.0182 0.0233 0.5
Schistosoma mansoni hypothetical protein 0.0025 0.0002 0.0242
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.2693 0.3908 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0029 0.3753
Brugia malayi hypothetical protein 0.0182 0.0233 0.0223
Entamoeba histolytica hypothetical protein 0.0043 0.0029 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0072 0.0071 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0029 0.4088
Loa Loa (eye worm) hypothetical protein 0.0046 0.0033 0.0031
Schistosoma mansoni hypothetical protein 0.0043 0.0029 0.3753
Schistosoma mansoni bromodomain containing protein 0.0076 0.0077 1
Loa Loa (eye worm) hypothetical protein 0.6854 1 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.009 0.0089

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.4581 uM PubChem BioAssay. qHTS of Nrf2 Activators: Hit Validation in Primary Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (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) 25.929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 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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