Detailed information for compound 582891

Basic information

Technical information
  • TDR Targets ID: 582891
  • Name: 2-methylpropanenitrile
  • MW: 69.1051 | Formula: C4H7N
  • H donors: 0 H acceptors: 1 LogP: 1.02 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C#N)C
  • InChi: 1S/C4H7N/c1-4(2)3-5/h4H,1-2H3
  • InChiKey: LRDFRRGEGBBSRN-UHFFFAOYSA-N  

Network

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Synonyms

  • isobutyronitrile
  • 78-82-0
  • C02420
  • 58690_FLUKA
  • NCGC00091769-01
  • 2-Methylpropane nitrile
  • 4-02-00-00853 (Beilstein Handbook Reference)
  • AI3-28525
  • BRN 1340512
  • EINECS 201-147-5
  • HSDB 5221
  • Isobutyronitrile [UN2284] [Flammable liquid]
  • Isopropyl nitrile
  • Isopropylkyanid [Czech]
  • NSC 60536
  • Propanoic acid, 2-methyl-, nitrile
  • UN2284
  • alpha-Methylpropanenitrile
  • I15602_ALDRICH
  • 1-Cyano-1-methylethane
  • 2-Cyanopropane
  • 2-Methylpropionitrile
  • Dimethylacetonitrile
  • Isopropyl cyanide
  • Isopropylnitrile
  • NSC60536
  • Propanenitrile, 2-methyl-
  • WLN: NCY1&1
  • ZINC00901364
  • 538248_ALDRICH
  • InChI=1/C4H7N/c1-4(2)3-5/h4H,1-2H

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens thyroid stimulating hormone receptor 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) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089

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
Loa Loa (eye worm) hypothetical protein 0.0051 0.0726 0.0695
Onchocerca volvulus 0.023 0.6329 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0726 0.0695
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0347 1 0.5
Schistosoma mansoni dihydrofolate reductase 0.0347 1 1
Chlamydia trachomatis dihydrofolate reductase 0.0347 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0219 0.0187
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0133 0.3283 0.5
Brugia malayi Pre-SET motif family protein 0.0202 0.5455 0.5439
Schistosoma mansoni hypothetical protein 0.0164 0.4279 0.426
Schistosoma mansoni hypothetical protein 0.0035 0.0219 0.0187
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0287 0.8109 0.8102
Echinococcus granulosus geminin 0.0164 0.4279 0.4279
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0133 0.3283 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0133 0.3283 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0133 0.3283 0.5
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0033 0.0033
Brugia malayi Dihydrofolate reductase 0.0347 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0726 0.0695
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0202 0.5455 0.5439
Echinococcus granulosus dihydrofolate reductase 0.0347 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0133 0.3283 0.5
Echinococcus multilocularis dihydrofolate reductase 0.0347 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0133 0.3283 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0726 0.0695
Schistosoma mansoni hypothetical protein 0.0164 0.4279 0.426
Brugia malayi follicle stimulating hormone receptor 0.0287 0.8109 0.8102
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0347 1 0.5
Trichomonas vaginalis set domain proteins, putative 0.023 0.6329 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0347 1 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.0219 0.0187
Echinococcus multilocularis geminin 0.0164 0.4279 0.426
Loa Loa (eye worm) dihydrofolate reductase 0.0347 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.3981 um PUBCHEM_BIOASSAY: MultiTox-Fluor Cytotoxicity Assay - LYMP1-001 - Live Cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 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) 42.1632 uM PubChem BioAssay. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 51.6144 uM PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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