Detailed information for compound 871001

Basic information

Technical information
  • TDR Targets ID: 871001
  • Name: 2-[[3-(3-methylbutyl)-4-oxo-[1]benzothiolo[3, 2-d]pyrimidin-2-yl]sulfanyl]acetonitrile
  • MW: 343.466 | Formula: C17H17N3OS2
  • H donors: 0 H acceptors: 2 LogP: 4.65 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCSc1nc2c3ccccc3sc2c(=O)n1CCC(C)C
  • InChi: 1S/C17H17N3OS2/c1-11(2)7-9-20-16(21)15-14(19-17(20)22-10-8-18)12-5-3-4-6-13(12)23-15/h3-6,11H,7,9-10H2,1-2H3
  • InChiKey: YCSBMWZVDGEWST-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(3-isopentyl-4-oxo-benzothiopheno[3,2-d]pyrimidin-2-yl)sulfanylacetonitrile
  • 2-[(3-isopentyl-4-oxo-2-benzothiopheno[3,2-d]pyrimidinyl)thio]acetonitrile
  • 2-[(3-isoamyl-4-keto-benzothiopheno[3,2-d]pyrimidin-2-yl)thio]acetonitrile
  • 2-[[3-(3-methylbutyl)-4-oxo-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]ethanenitrile
  • MLS000094847
  • SMR000030400
  • {[3-(3-methylbutyl)-4-oxo-3,4-dihydro[1]benzothieno[3,2-d]pyrimidin-2-yl]thio}acetonitrile
  • EU-0027444

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0515 0.1536 0.5
Onchocerca volvulus 0.0515 0.1536 0.5
Brugia malayi Carboxylesterase family protein 0.0515 0.1536 0.1536
Loa Loa (eye worm) hypothetical protein 0.0515 0.1536 0.1536
Loa Loa (eye worm) carboxylesterase 0.305 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0515 0.1536 0.1536
Loa Loa (eye worm) carboxylesterase 0.0515 0.1536 0.1536
Echinococcus multilocularis acetylcholinesterase 0.305 1 1
Schistosoma mansoni acetylcholinesterase 0.0515 0.1536 0.1536
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0515 0.1536 0.1536
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.0047 0.0047
Echinococcus granulosus para nitrobenzyl esterase 0.0515 0.1536 0.1536
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0069 0.0047 0.5
Echinococcus granulosus neuropeptide receptor A26 0.056 0.1687 0.1687
Echinococcus granulosus neuropeptide s receptor 0.056 0.1687 0.1687
Brugia malayi hypothetical protein 0.0515 0.1536 0.1536
Loa Loa (eye worm) hypothetical protein 0.0515 0.1536 0.1536
Brugia malayi Carboxylesterase family protein 0.305 1 1
Echinococcus multilocularis acetylcholinesterase 0.305 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0515 0.1536 0.1536
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.0047 0.0047
Schistosoma mansoni neuroligin 3 (S09 family) 0.0515 0.1536 0.1536
Echinococcus granulosus acetylcholinesterase 0.305 1 1
Echinococcus multilocularis neuroligin 0.0515 0.1536 0.1536
Echinococcus granulosus carboxylesterase 5A 0.305 1 1
Onchocerca volvulus 0.0515 0.1536 0.5
Echinococcus granulosus neuroligin 0.0515 0.1536 0.1536
Onchocerca volvulus 0.0515 0.1536 0.5
Onchocerca volvulus 0.0515 0.1536 0.5
Echinococcus granulosus BC026374 protein S09 family 0.0515 0.1536 0.1536
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0515 0.1536 0.5
Loa Loa (eye worm) carboxylesterase 0.0515 0.1536 0.1536
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.305 1 1
Loa Loa (eye worm) hypothetical protein 0.305 1 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0283 0.0759 0.0759
Echinococcus multilocularis neuropeptide s receptor 0.056 0.1687 0.1687
Echinococcus multilocularis neuropeptide receptor A26 0.056 0.1687 0.1687
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0515 0.1536 0.1536
Mycobacterium ulcerans carboxylesterase, LipT 0.0515 0.1536 1
Loa Loa (eye worm) hypothetical protein 0.0515 0.1536 0.1536
Loa Loa (eye worm) hypothetical protein 0.0515 0.1536 0.1536
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0515 0.1536 0.1536
Echinococcus multilocularis para nitrobenzyl esterase 0.0515 0.1536 0.1536
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.0047 0.0047
Loa Loa (eye worm) hypothetical protein 0.0515 0.1536 0.1536
Brugia malayi Carboxylesterase family protein 0.0515 0.1536 0.1536
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0515 0.1536 0.1536
Schistosoma mansoni gliotactin 0.0515 0.1536 0.1536
Brugia malayi follicle stimulating hormone receptor 0.0283 0.0759 0.0759
Loa Loa (eye worm) hypothetical protein 0.0515 0.1536 0.1536
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0515 0.1536 1
Echinococcus granulosus acetylcholinesterase 0.305 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0515 0.1536 1
Brugia malayi Carboxylesterase family protein 0.0515 0.1536 0.1536
Brugia malayi Carboxylesterase family protein 0.0515 0.1536 0.1536
Loa Loa (eye worm) hypothetical protein 0.0515 0.1536 0.1536
Echinococcus multilocularis carboxylesterase 5A 0.305 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0515 0.1536 1
Loa Loa (eye worm) hypothetical protein 0.305 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0515 0.1536 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0515 0.1536 0.1536
Loa Loa (eye worm) acetylcholinesterase 1 0.305 1 1
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.0047 0.0047
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.0031 0.0031

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3981 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.1154 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors. (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
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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