Detailed information for compound 1409458

Basic information

Technical information
  • TDR Targets ID: 1409458
  • Name: N-[2-[[2-(cyclopentylamino)-2-oxo-1-pyridin-3 -ylethyl]-phenylamino]-2-oxoethyl]thiophene-2 -carboxamide
  • MW: 462.564 | Formula: C25H26N4O3S
  • H donors: 2 H acceptors: 4 LogP: 3.54 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(C(N(c1ccccc1)C(=O)CNC(=O)c1cccs1)c1cccnc1)NC1CCCC1
  • InChi: 1S/C25H26N4O3S/c30-22(17-27-24(31)21-13-7-15-33-21)29(20-11-2-1-3-12-20)23(18-8-6-14-26-16-18)25(32)28-19-9-4-5-10-19/h1-3,6-8,11-16,19,23H,4-5,9-10,17H2,(H,27,31)(H,28,32)
  • InChiKey: SEGUFPBABSHEBQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2-[[2-(cyclopentylamino)-2-oxo-1-(3-pyridyl)ethyl]-phenyl-amino]-2-oxo-ethyl]thiophene-2-carboxamide
  • N-[2-[[2-(cyclopentylamino)-2-oxo-1-(3-pyridyl)ethyl]-phenylamino]-2-oxoethyl]-2-thiophenecarboxamide
  • N-[2-[[2-(cyclopentylamino)-2-keto-1-(3-pyridyl)ethyl]-phenyl-amino]-2-keto-ethyl]thiophene-2-carboxamide
  • N-[2-[[2-(cyclopentylamino)-2-oxo-1-pyridin-3-yl-ethyl]-phenyl-amino]-2-oxo-ethyl]thiophene-2-carboxamide
  • SMR000173178
  • Thiophene-2-carboxylic acid {[(cyclopentylcarbamoyl-pyridin-3-yl-methyl)-phenyl-carbamoyl]-methyl}-amide
  • ASN 05581906
  • MLS000556052

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
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
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0038 0.4643 0.4643
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0038 0.4643 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0038 0.4643 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0038 0.4643 0.4643
Loa Loa (eye worm) steroid hormone receptor 0.0038 0.4643 0.4643
Brugia malayi photoreceptor-specific nuclear receptor 0.0038 0.4643 0.4643
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0038 0.4643 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0839 0.0839
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0038 0.4643 0.4643
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0038 0.4643 0.4643
Leishmania major cytochrome p450-like protein 0.0023 0.0839 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0038 0.4643 0.4643
Echinococcus multilocularis ecdysone induced protein 78C 0.0038 0.4643 1
Schistosoma mansoni coup transcription factor 0.0038 0.4643 1
Brugia malayi ecdysteroid receptor 0.0038 0.4643 0.4643
Brugia malayi Cytochrome P450 family protein 0.0023 0.0839 0.0839
Loa Loa (eye worm) hypothetical protein 0.0038 0.4643 0.4643
Trypanosoma brucei cytochrome P450, putative 0.0023 0.0839 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0038 0.4643 0.4643
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0038 0.4643 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0038 0.4643 0.4643
Brugia malayi nuclear receptor NHR-88 0.0038 0.4643 0.4643
Schistosoma mansoni steroid hormone receptor ad4bp 0.0038 0.4643 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0038 0.4643 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0038 0.4643 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0038 0.4643 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0038 0.4643 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0038 0.4643 0.4643
Loa Loa (eye worm) hypothetical protein 0.0038 0.4643 0.4643
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0038 0.4643 1
Onchocerca volvulus Bile acid receptor homolog 0.0038 0.4643 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.4643 0.4643
Echinococcus multilocularis FTZ F1 alpha 0.0038 0.4643 1
Echinococcus granulosus ecdysone induced protein 78C 0.0038 0.4643 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0038 0.4643 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0038 0.4643 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0038 0.4643 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0038 0.4643 0.4643
Schistosoma mansoni thyroid hormone receptor 0.0038 0.4643 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0038 0.4643 0.4643
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0038 0.4643 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0038 0.4643 0.4643
Echinococcus multilocularis thyroid hormone receptor alpha 0.0038 0.4643 1
Brugia malayi steroid hormone receptor 0.0038 0.4643 0.4643
Onchocerca volvulus Protein ultraspiracle homolog 0.0038 0.4643 0.5
Schistosoma mansoni thyroid hormone receptor 0.0038 0.4643 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0038 0.4643 1
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0839 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0038 0.4643 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.4643 0.4643
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0038 0.4643 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0038 0.4643 0.4643
Schistosoma mansoni nuclear hormone receptor 0.0038 0.4643 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0038 0.4643 0.4643
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0038 0.4643 1
Onchocerca volvulus 0.0038 0.4643 0.5
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0038 0.4643 0.4643
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0023 0.0839 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0038 0.4643 0.4643
Schistosoma mansoni RAR-like nuclear receptor 0.0038 0.4643 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0038 0.4643 0.4643
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0038 0.4643 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0038 0.4643 0.5
Loa Loa (eye worm) hypothetical protein 0.0038 0.4643 0.4643
Schistosoma mansoni retinoic acid receptor RXR 0.0038 0.4643 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0038 0.4643 0.4643
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0839 0.0839
Brugia malayi nuclear hormone receptor 0.0038 0.4643 0.4643
Brugia malayi Cytochrome P450 family protein 0.0023 0.0839 0.0839
Brugia malayi Nuclear hormone receptor-like 1 0.0038 0.4643 0.4643
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0038 0.4643 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0038 0.4643 0.4643
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0038 0.4643 0.4643
Loa Loa (eye worm) hypothetical protein 0.0038 0.4643 0.4643
Loa Loa (eye worm) hypothetical protein 0.0038 0.4643 0.4643
Loa Loa (eye worm) hypothetical protein 0.0038 0.4643 0.4643
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0038 0.4643 0.4643
Trypanosoma cruzi cytochrome P450, putative 0.0023 0.0839 0.5
Loa Loa (eye worm) CYP4Cod1 0.0023 0.0839 0.0839
Echinococcus granulosus FTZ F1 alpha 0.0038 0.4643 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0038 0.4643 0.4643

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) 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) 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) = 1.995262315 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
AC50 (functional) = 15.84893192 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) = 17.7827941 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
Potency (functional) 39.8107 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
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference

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

No literature references available for this target.

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