Detailed information for compound 1550683

Basic information

Technical information
  • TDR Targets ID: 1550683
  • Name: ZINC00082078
  • MW: 309.768 | Formula: C14H12ClNO3S
  • H donors: 1 H acceptors: 2 LogP: 4.17 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1scc(c1NC(=O)c1ccc(cc1)Cl)C
  • InChi: 1S/C14H12ClNO3S/c1-8-7-20-12(14(18)19-2)11(8)16-13(17)9-3-5-10(15)6-4-9/h3-7H,1-2H3,(H,16,17)
  • InChiKey: KJUNIEIDAXLMAG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • MS-0537
  • Oprea1_336193

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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) replication factor A 73 kDa subunit 0.0316 1 1
Echinococcus multilocularis replication protein A 70 kDa DNA binding 0.0316 1 1
Loa Loa (eye worm) RNA binding protein 0.0076 0.1127 0.0507
Leishmania major replication factor A, 51kDa subunit, putative 0.0151 0.3901 0.5
Trypanosoma brucei Replication factor A protein 1 0.0151 0.3901 0.5
Brugia malayi TAR-binding protein 0.0076 0.1127 0.0507
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.03 0.9422 0.9053
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.1127 0.0507
Loa Loa (eye worm) TAR-binding protein 0.0076 0.1127 0.0507
Schistosoma mansoni replication factor A 1 rfa1 0.0316 1 1
Plasmodium falciparum replication protein A1, large subunit 0.0151 0.3901 0.5
Toxoplasma gondii replication factor-a protein 1 (rpa1) subfamily protein 0.0151 0.3901 1
Echinococcus granulosus replication protein A 70 kDa DNA binding 0.0316 1 1
Entamoeba histolytica replication factor A protein 1, putative 0.0136 0.3324 0.5
Brugia malayi RNA binding protein 0.0076 0.1127 0.0507
Onchocerca volvulus Putative replication factor A 73 kDa subunit 0.0282 0.877 0.5
Plasmodium vivax replication protein A1, large subunit, putative 0.0151 0.3901 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.1127 0.0507
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0316 1 1
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0316 1 1
Trypanosoma cruzi Replication factor A protein 1 0.0151 0.3901 0.5
Giardia lamblia Hypothetical protein 0.0046 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.6626 uM PubChem BioAssay. qHTS of Nrf2 Activators: Hit Validation in Primary Assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.9811 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) 6.3096 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) 31.6228 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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