Detailed information for compound 1405221

Basic information

Technical information
  • TDR Targets ID: 1405221
  • Name: N-cyclopropyl-2-(5,6-dimethylthieno[3,2-e]pyr imidin-4-yl)sulfanylacetamide
  • MW: 293.408 | Formula: C13H15N3OS2
  • H donors: 1 H acceptors: 3 LogP: 3.06 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1CC1)CSc1ncnc2c1c(C)c(s2)C
  • InChi: 1S/C13H15N3OS2/c1-7-8(2)19-13-11(7)12(14-6-15-13)18-5-10(17)16-9-3-4-9/h6,9H,3-5H2,1-2H3,(H,16,17)
  • InChiKey: XWAMKJNJMHMGOD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-cyclopropyl-2-(5,6-dimethylthieno[3,2-e]pyrimidin-4-yl)sulfanyl-acetamide
  • N-cyclopropyl-2-[(5,6-dimethyl-4-thieno[3,2-e]pyrimidinyl)thio]acetamide
  • N-cyclopropyl-2-[(5,6-dimethylthieno[3,2-e]pyrimidin-4-yl)thio]acetamide
  • N-cyclopropyl-2-(5,6-dimethylthieno[3,2-e]pyrimidin-4-yl)sulfanyl-ethanamide
  • AO-364/42192130
  • MLS000564792
  • SMR000152024
  • ZINC00383022
  • T0510-6960

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0249 0.6531 0.6531
Echinococcus multilocularis serotonin receptor 0.0162 0.3805 0.4895
Echinococcus multilocularis histone deacetylase 8 0.0071 0.0938 0.1
Echinococcus granulosus histone deacetylase 7 0.0071 0.0938 0.1
Loa Loa (eye worm) hypothetical protein 0.006 0.0599 0.0599
Loa Loa (eye worm) histone deacetylase 0.0071 0.0938 0.0938
Mycobacterium tuberculosis Carboxylesterase LipT 0.0048 0.0202 0.5
Giardia lamblia Histone deacetylase 0.0249 0.6531 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0599 0.0599
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0249 0.6531 1
Brugia malayi Carboxylesterase family protein 0.0282 0.7561 0.7561
Echinococcus granulosus histone deacetylase 1 0.0249 0.6531 0.86
Leishmania major histone deacetylase, putative 0.0249 0.6531 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0249 0.6531 1
Brugia malayi histone deacetylase 1 (HD1) 0.0249 0.6531 0.6531
Echinococcus granulosus carboxylesterase 5A 0.0282 0.7561 1
Echinococcus granulosus histone deacetylase 6 0.0071 0.0938 0.1
Onchocerca volvulus Histone deacetylase 10 homolog 0.0071 0.0938 1
Echinococcus granulosus histone deacetylase 6 0.0071 0.0938 0.1
Echinococcus multilocularis acetylcholinesterase 0.0282 0.7561 1
Loa Loa (eye worm) hypothetical protein 0.0282 0.7561 0.7561
Plasmodium vivax histone deacetylase 1, putative 0.0249 0.6531 1
Toxoplasma gondii histone deacetylase HDAC5 0.0071 0.0947 0.0015
Loa Loa (eye worm) carboxylesterase 0.0048 0.0202 0.0202
Echinococcus granulosus histone deacetylase 8 0.0071 0.0938 0.1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0202 0.0202
Loa Loa (eye worm) hypothetical protein 0.0071 0.0938 0.0938
Echinococcus granulosus acetylcholinesterase 0.0282 0.7561 1
Loa Loa (eye worm) histone deacetylase 3 0.0249 0.6531 0.6531
Trichomonas vaginalis histone deacetylase, putative 0.0249 0.6531 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0048 0.0202 0.5
Loa Loa (eye worm) histone deacetylase 1 0.0249 0.6531 0.6531
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0048 0.0202 0.0202
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0048 0.0202 0.5
Loa Loa (eye worm) hypothetical protein 0.0162 0.3805 0.3805
Loa Loa (eye worm) hypothetical protein 0.0282 0.7561 0.7561
Loa Loa (eye worm) hypothetical protein 0.0048 0.0202 0.0202
Schistosoma mansoni histone deacetylase 1 2 3 0.0071 0.0938 0.0938
Schistosoma mansoni biogenic amine (5HT) receptor 0.0162 0.3805 0.3805
Loa Loa (eye worm) histone deacetylase 11 0.0071 0.0938 0.0938
Echinococcus granulosus histone deacetylase 3 0.0249 0.6531 0.86
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0282 0.7561 0.7561
Brugia malayi histone deacetylase 11 0.0071 0.0938 0.0938
Brugia malayi Carboxylesterase family protein 0.0048 0.0202 0.0202
Schistosoma mansoni histone deacetylase 0.0249 0.6531 0.6531
Brugia malayi Carboxylesterase family protein 0.0282 0.7561 0.7561
Schistosoma mansoni histone deacetylase hda2 0.0071 0.0938 0.0938
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0249 0.6531 1
Echinococcus granulosus acetylcholinesterase 0.0282 0.7561 1
Entamoeba histolytica histone deacetylase, putative 0.0249 0.6531 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0249 0.6531 1
Schistosoma mansoni histone deacetylase 4 5 0.0071 0.0938 0.0938
Schistosoma mansoni acetylcholinesterase 0.0048 0.0202 0.0202
Echinococcus multilocularis histone deacetylase 1 0.0249 0.6531 0.86
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0599 0.0599
Trichomonas vaginalis histone deacetylase, putative 0.0249 0.6531 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0048 0.0202 0.0202
Trichomonas vaginalis histone deacetylase, putative 0.0249 0.6531 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0202 0.0202
Echinococcus granulosus biogenic amine 5HT receptor 0.0162 0.3805 0.4895
Schistosoma mansoni BC026374 protein (S09 family) 0.0048 0.0202 0.0202
Schistosoma mansoni histone deacetylase 4 5 0.0071 0.0938 0.0938
Brugia malayi Histone deacetylase family protein 0.0071 0.0938 0.0938
Brugia malayi Carboxylesterase family protein 0.0048 0.0202 0.0202
Echinococcus multilocularis histone deacetylase 0.0071 0.0938 0.1
Trichomonas vaginalis histone deacetylase, putative 0.0249 0.6531 1
Brugia malayi Carboxylesterase family protein 0.0048 0.0202 0.0202
Brugia malayi histone deacetylase 3 (HD3) 0.0249 0.6531 0.6531
Loa Loa (eye worm) hypothetical protein 0.0048 0.0202 0.0202
Echinococcus multilocularis histone deacetylase 3 0.0249 0.6531 0.86
Trichomonas vaginalis histone deacetylase, putative 0.0249 0.6531 1
Echinococcus multilocularis histone deacetylase 6 0.0071 0.0938 0.1
Echinococcus multilocularis histone deacetylase 7 0.0071 0.0938 0.1
Trypanosoma brucei histone deacetylase 1 0.0249 0.6531 1
Echinococcus multilocularis acetylcholinesterase 0.0282 0.7561 1
Loa Loa (eye worm) carboxylesterase 0.0048 0.0202 0.0202
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0048 0.0202 0.0202
Loa Loa (eye worm) hypothetical protein 0.0048 0.0202 0.0202
Leishmania major histone deacetylase, putative 0.0249 0.6531 1
Loa Loa (eye worm) hypothetical protein 0.0162 0.3805 0.3805
Brugia malayi Histone deacetylase 1 0.0249 0.6531 0.6531
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0599 0.0599
Loa Loa (eye worm) carboxylesterase 0.0282 0.7561 0.7561
Toxoplasma gondii histone deacetylase HDAC3 0.0249 0.6531 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0282 0.7561 0.7561
Trypanosoma cruzi histone deacetylase 1, putative 0.0249 0.6531 1
Brugia malayi hypothetical protein 0.0048 0.0202 0.0202
Loa Loa (eye worm) hypothetical protein 0.0048 0.0202 0.0202
Loa Loa (eye worm) hypothetical protein 0.0048 0.0202 0.0202
Toxoplasma gondii histone deacetylase HDAC2 0.0249 0.6531 1
Schistosoma mansoni histone deacetylase 0.0249 0.6531 0.6531
Brugia malayi Histone deacetylase family protein 0.0071 0.0938 0.0938
Schistosoma mansoni neuroligin 3 (S09 family) 0.0048 0.0202 0.0202
Brugia malayi Carboxylesterase family protein 0.0048 0.0202 0.0202
Schistosoma mansoni histone deacetylase hda2 0.0071 0.0938 0.0938
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0249 0.6531 1
Loa Loa (eye worm) histone deacetylase 7A 0.0071 0.0938 0.0938
Echinococcus granulosus histone deacetylase 0.0071 0.0938 0.1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0048 0.0202 0.5
Echinococcus multilocularis histone deacetylase 6 0.0071 0.0938 0.1
Echinococcus multilocularis histone deacetylase 6 0.0071 0.0938 0.1
Echinococcus granulosus histone deacetylase 6 0.0071 0.0938 0.1
Echinococcus multilocularis serotonin receptor 0.0162 0.3805 0.4895
Schistosoma mansoni gliotactin 0.0048 0.0202 0.0202
Echinococcus multilocularis carboxylesterase 5A 0.0282 0.7561 1
Plasmodium falciparum histone deacetylase 1 0.0249 0.6531 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 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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