Detailed information for compound 1306718

Basic information

Technical information
  • TDR Targets ID: 1306718
  • Name: N-[(5-chloropyridin-2-yl)carbamothioyl]-3-(5- methyl-2-oxooxolan-3-yl)propanamide
  • MW: 341.813 | Formula: C14H16ClN3O3S
  • H donors: 2 H acceptors: 3 LogP: 2.46 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC(=S)Nc1ccc(cn1)Cl)CCC1CC(OC1=O)C
  • InChi: 1S/C14H16ClN3O3S/c1-8-6-9(13(20)21-8)2-5-12(19)18-14(22)17-11-4-3-10(15)7-16-11/h3-4,7-9H,2,5-6H2,1H3,(H2,16,17,18,19,22)
  • InChiKey: BFISUNQVFQUJLE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(5-chloro-2-pyridyl)carbamothioyl]-3-(5-methyl-2-oxo-tetrahydrofuran-3-yl)propanamide
  • N-[[(5-chloro-2-pyridyl)amino]-thioxomethyl]-3-(5-methyl-2-oxo-3-tetrahydrofuranyl)propanamide
  • N-[(5-chloro-2-pyridyl)thiocarbamoyl]-3-(2-keto-5-methyl-tetrahydrofuran-3-yl)propionamide
  • N-[(5-chloropyridin-2-yl)carbamothioyl]-3-(5-methyl-2-oxo-oxolan-3-yl)propanamide
  • N-{[(5-chloro-2-pyridinyl)amino]carbonothioyl}-3-(5-methyl-2-oxotetrahydro-3-furanyl)propanamide
  • SMR000292131
  • MLS000675749

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0493 0.0493
Trypanosoma cruzi prenyl protein specific carboxyl methyltransferase, putative 0.0382 1 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0807 0.0807
Mycobacterium tuberculosis Conserved hypothetical membrane protein 0.0167 0.4127 0.5
Toxoplasma gondii isoprenylcysteine carboxyl methyltransferase (icmt) family protein 0.0382 1 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0807 0.0807
Trypanosoma brucei prenyl protein specific carboxyl methyltransferase 0.0382 1 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0918 0.0918
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0807 0.0807
Echinococcus granulosus protein S isoprenylcysteine O methyltransferase 0.0382 1 1
Mycobacterium ulcerans hypothetical protein 0.0167 0.4127 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0807 0.0807
Trypanosoma cruzi prenyl protein specific carboxyl methyltransferase, putative 0.0382 1 0.5
Plasmodium vivax protein-S-isoprenylcysteine O-methyltransferase, putative 0.0382 1 0.5
Plasmodium falciparum protein-S-isoprenylcysteine O-methyltransferase, putative 0.0382 1 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0918 0.0918
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0807 0.0807
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0807 0.0807
Echinococcus multilocularis 0.0382 1 1
Entamoeba histolytica prenyl cysteine carboxyl methyltransferase, putative 0.0382 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0493 0.0493
Giardia lamblia Isoprenylcysteine carboxyl methyltransferase 0.0382 1 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0918 0.0918
Loa Loa (eye worm) hypothetical protein 0.0049 0.0918 0.0918
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0807 0.0807
Schistosoma mansoni hypothetical protein 0.0034 0.0493 0.0493
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0807 0.0807
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.0382 1 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0807 0.0807
Entamoeba histolytica prenyl cysteine carboxyl methyltransferase, putative 0.0382 1 0.5
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.0382 1 0.5
Loa Loa (eye worm) protein-S isoprenylcysteine O-methyltransferase 0.0382 1 1
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.0382 1 0.5
Schistosoma mansoni protein-s-isoprenylcysteine o-methyltransferase 0.0382 1 1
Leishmania major prenyl protein specific carboxyl methyltransferase, putative 0.0382 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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