Detailed information for compound 1453801

Basic information

Technical information
  • TDR Targets ID: 1453801
  • Name: 5-(3-hydroxy-3-methylbut-1-ynyl)-N-(thiophen- 2-ylmethyl)thiophene-2-carboxamide
  • MW: 305.415 | Formula: C15H15NO2S2
  • H donors: 2 H acceptors: 2 LogP: 2.56 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(s1)C#CC(O)(C)C)NCc1cccs1
  • InChi: 1S/C15H15NO2S2/c1-15(2,18)8-7-11-5-6-13(20-11)14(17)16-10-12-4-3-9-19-12/h3-6,9,18H,10H2,1-2H3,(H,16,17)
  • InChiKey: ITHQIFAGCVCJTC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(3-hydroxy-3-methyl-but-1-ynyl)-N-(2-thienylmethyl)thiophene-2-carboxamide
  • 5-(3-hydroxy-3-methylbut-1-ynyl)-N-(2-thienylmethyl)-2-thiophenecarboxamide
  • 5-(3-hydroxy-3-methyl-but-1-ynyl)-N-(thiophen-2-ylmethyl)thiophene-2-carboxamide
  • MLS000044056
  • SMR000021467
  • A3381/0143476
  • TimTec1_006344
  • ZINC00118708
  • 5-(3-hydroxy-3-methylbut-1-ynyl)-N-(thien-2-ylmethyl)thiophene-2-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0066 0.2633 1
Leishmania major developmentally regulated phosphoprotein-like protein 0.0164 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.0164 1 1
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0164 1 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0164 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 1 1
Trypanosoma brucei developmentally regulated phosphoprotein 0.0164 1 1
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0164 1 0.5
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0164 1 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 15.84893192 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 17.7827941 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 22.38721139 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 25.11886432 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 28.18382931 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 9.285 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) 35.4813 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 100 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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