Detailed information for compound 1436216

Basic information

Technical information
  • TDR Targets ID: 1436216
  • Name: N-[2-[(2-hydroxy-4-methylphenyl)amino]-2-oxoe thyl]thiophene-2-carboxamide
  • MW: 290.338 | Formula: C14H14N2O3S
  • H donors: 3 H acceptors: 3 LogP: 2.13 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1O)C)CNC(=O)c1cccs1
  • InChi: 1S/C14H14N2O3S/c1-9-4-5-10(11(17)7-9)16-13(18)8-15-14(19)12-3-2-6-20-12/h2-7,17H,8H2,1H3,(H,15,19)(H,16,18)
  • InChiKey: BDOUROWBFWSIKC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-[(2-hydroxy-4-methyl-phenyl)amino]-2-oxo-ethyl]thiophene-2-carboxamide
  • N-[2-[(2-hydroxy-4-methylphenyl)amino]-2-oxoethyl]-2-thiophenecarboxamide
  • N-[2-[(2-hydroxy-4-methyl-phenyl)amino]-2-keto-ethyl]thiophene-2-carboxamide
  • ZINC08378750

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Leishmania major proteasome beta 5 subunit, putative 0.0676 1 1
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0676 1 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0676 1 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0676 1 1
Echinococcus multilocularis proteasome (prosome, macropain) 0.0676 1 1
Plasmodium falciparum proteasome subunit beta type-5 0.0676 1 1
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0304 0.2113 0.2113
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0676 1 1
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0304 0.2113 0.2113
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0676 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0676 1 1
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0304 0.2113 0.2113
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0676 1 1
Plasmodium vivax proteasome subunit beta type-5, putative 0.0676 1 1
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0676 1 1
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0304 0.2113 0.2113
Mycobacterium ulcerans proteasome PrcB 0.0676 1 0.5
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0676 1 0.5
Toxoplasma gondii proteasome subunit beta type, putative 0.0676 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0676 1 1
Echinococcus granulosus proteasome prosome macropain 0.0676 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0184 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 18.526 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) 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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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