Detailed information for compound 606051

Basic information

Technical information
  • TDR Targets ID: 606051
  • Name: ethyl 2-acetamido-6-propan-2-yl-5,7-dihydro-4 H-thieno[5,4-c]pyridine-3-carboxylate
  • MW: 310.412 | Formula: C15H22N2O3S
  • H donors: 1 H acceptors: 2 LogP: 2.59 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(NC(=O)C)sc2c1CCN(C2)C(C)C
  • InChi: 1S/C15H22N2O3S/c1-5-20-15(19)13-11-6-7-17(9(2)3)8-12(11)21-14(13)16-10(4)18/h9H,5-8H2,1-4H3,(H,16,18)
  • InChiKey: YHGHTOSHGIYHSU-UHFFFAOYSA-N  

Network

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Synonyms

  • ethyl 2-acetamido-6-isopropyl-5,7-dihydro-4H-thieno[5,4-c]pyridine-3-carboxylate
  • 2-acetamido-6-isopropyl-5,7-dihydro-4H-thieno[5,4-c]pyridine-3-carboxylic acid ethyl ester
  • Oprea1_436832
  • IFLab1_001834

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0109763 1 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.00831523 0.698473 0.828467
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0109763 1 1
Echinococcus granulosus dihydrofolate reductase 0.00831523 0.698473 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0109763 1 0.5
Mycobacterium ulcerans thymidylate synthase 0.00779698 0.639751 0.758816
Trichomonas vaginalis conserved hypothetical protein 0.00370925 0.176573 0.5
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.00959154 0.843091 1
Onchocerca volvulus 0.00779698 0.639751 1
Echinococcus multilocularis dihydrofolate reductase 0.00831523 0.698473 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.00779698 0.639751 0.915928
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.00779698 0.639751 0.758816
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.00831523 0.698473 0.828467
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0109763 1 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.00831523 0.698473 1
Mycobacterium tuberculosis Hypothetical protein 0.00370925 0.176573 0.252799
Brugia malayi Dihydrofolate reductase 0.00831523 0.698473 1
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.00959154 0.843091 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0109763 1 0.5
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0109763 1 0.5
Brugia malayi dihydrofolate reductase family protein 0.00831523 0.698473 1
Schistosoma mansoni dihydrofolate reductase 0.00831523 0.698473 1
Chlamydia trachomatis dihydrofolate reductase 0.00831523 0.698473 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.00831523 0.698473 1
Brugia malayi thymidylate synthase 0.00779698 0.639751 0.887484
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.00959154 0.843091 1

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 100 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 > 100 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 1.558 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) = 1.558 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 3.41 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 3.41 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IC50 (functional) = 3.012 uM NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells by immuno-fluorescence, and median schizont size at 10uM compound concentration ChEMBL. 22096101
IFI promiscuity index = 0 IFI promiscuity index Novartis-GNF Malaria Box. No reference
Schizont size (functional) = 93.21 um NOVARTIS: Antimalarial liver stage activity measured as reduction in Plasmodium yoelii schizont area in HepG2-A16-CD81 cells by immuno-fluorescence, and median schizont size at 10uM compound concentration ChEMBL. 22096101

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783
Plasmodium yoelii ChEMBL23 22096101

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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