Detailed information for compound 1388602

Basic information

Technical information
  • TDR Targets ID: 1388602
  • Name: 1-ethyl-3-[(2-methylfuran-3-carbonyl)amino]th iourea
  • MW: 227.283 | Formula: C9H13N3O2S
  • H donors: 2 H acceptors: 1 LogP: 1.24 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN=C(NNC(=O)c1ccoc1C)S
  • InChi: 1S/C9H13N3O2S/c1-3-10-9(15)12-11-8(13)7-4-5-14-6(7)2/h4-5H,3H2,1-2H3,(H,11,13)(H2,10,12,15)
  • InChiKey: CNDDAJSLVCBGBA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-ethyl-3-[[(2-methyl-3-furyl)-oxomethyl]amino]thiourea
  • 1-ethyl-3-[(2-methylfuran-3-yl)carbonylamino]thiourea
  • AK-968/40451701
  • IVK/1020174
  • MLS000553322
  • SMR000176611
  • BAS 01177757
  • ZINC02100462

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens galactosidase, alpha Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Melibiase family protein Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Toxoplasma gondii melibiase subfamily protein Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Alpha-N-acetylgalactosaminidase precursor, putative Get druggable targets OG5_127620 All targets in OG5_127620
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum ko:K01204 alpha-N-acetylgalactosaminidase [EC3.2.1.49], putative Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum expressed protein Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus multilocularis Glycoside hydrolase, family 27 Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Echinococcus granulosus Alpha N acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127620 All targets in OG5_127620
Schistosoma japonicum Alpha-N-acetylgalactosaminidase, putative Get druggable targets OG5_127620 All targets in OG5_127620
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Melibiase family protein 0.0082 0.2172 0.2665
Echinococcus multilocularis ecdysone induced protein 78C 0.027 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0034 0.0153 0.0392
Brugia malayi hypothetical protein 0.0034 0.0153 0.0187
Brugia malayi hypothetical protein 0.0034 0.0153 0.0187
Echinococcus multilocularis thyroid hormone receptor alpha 0.0065 0.1427 0.1427
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0034 0.0153 0.0392
Brugia malayi nuclear receptor NHR-88 0.0065 0.1427 0.1751
Loa Loa (eye worm) hypothetical protein 0.0065 0.1427 0.1751
Brugia malayi Nuclear hormone receptor-like 1 0.0034 0.0153 0.0187
Onchocerca volvulus Protein ultraspiracle homolog 0.0065 0.1427 0.1751
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0065 0.1427 0.3665
Loa Loa (eye worm) hypothetical protein 0.0065 0.1427 0.1751
Brugia malayi Steroid receptor seven-up type 2 0.0065 0.1427 0.1751
Loa Loa (eye worm) hypothetical protein 0.0082 0.2172 0.2665
Onchocerca volvulus Bile acid receptor homolog 0.0226 0.8151 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.1427 0.1751
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0065 0.1427 0.1427
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0065 0.1427 0.1427
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0065 0.1427 0.1751
Brugia malayi steroid hormone receptor 0.0065 0.1427 0.1751
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0065 0.1427 0.1427
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0065 0.1427 0.1751
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0065 0.1427 0.1751
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0065 0.1427 0.1427
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0065 0.1427 0.1751
Schistosoma mansoni thyroid hormone receptor 0.0065 0.1427 0.3665
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0065 0.1427 0.3665
Loa Loa (eye worm) steroid hormone receptor 0.0065 0.1427 0.1751
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0065 0.1427 0.1427
Echinococcus multilocularis FTZ F1 alpha 0.0065 0.1427 0.1427
Brugia malayi nuclear receptor RXR 0.0034 0.0153 0.0187
Schistosoma mansoni nuclear hormone receptor 0.0065 0.1427 0.3665
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.3894 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0065 0.1427 0.1427
Loa Loa (eye worm) hypothetical protein 0.0034 0.0153 0.0187
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0065 0.1427 0.3665
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0065 0.1427 0.1751
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0065 0.1427 0.1751
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0065 0.1427 0.1427
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0065 0.1427 0.1427
Loa Loa (eye worm) hypothetical protein 0.0065 0.1427 0.1751
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0065 0.1427 0.1751
Schistosoma mansoni coup transcription factor 0.0065 0.1427 0.3665
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0065 0.1427 0.1751
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0065 0.1427 0.1427
Loa Loa (eye worm) hypothetical protein 0.0226 0.8151 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.2172 0.5578
Brugia malayi nuclear hormone receptor 0.0065 0.1427 0.1751
Echinococcus granulosus FTZ F1 alpha 0.0065 0.1427 0.1427
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0065 0.1427 0.1751
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.3894 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0239 0.8726 0.8726
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0082 0.2172 0.5578
Loa Loa (eye worm) hypothetical protein 0.0034 0.0153 0.0187
Loa Loa (eye worm) hypothetical protein 0.0034 0.0153 0.0187
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.3894 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0065 0.1427 0.1751
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0065 0.1427 0.1751
Brugia malayi Nuclear hormone receptor-like 1 0.0065 0.1427 0.1751
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0065 0.1427 0.3665
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0065 0.1427 0.3665
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0065 0.1427 0.1751
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0239 0.8726 0.8726
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0034 0.0153 0.0187
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0065 0.1427 0.1751
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0065 0.1427 0.1427
Loa Loa (eye worm) hypothetical protein 0.0034 0.0153 0.0187
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0065 0.1427 0.1751
Onchocerca volvulus 0.0065 0.1427 0.1751
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0065 0.1427 0.1751
Loa Loa (eye worm) hypothetical protein 0.0034 0.0153 0.0187
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0124 0.3894 0.3894
Loa Loa (eye worm) hypothetical protein 0.0065 0.1427 0.1751
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0065 0.1427 0.1751
Brugia malayi Nuclear hormone receptor-like 1 0.0034 0.0153 0.0187
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0124 0.3894 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0065 0.1427 0.1751
Schistosoma mansoni thyroid hormone receptor 0.0065 0.1427 0.3665
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0065 0.1427 0.1751
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0065 0.1427 0.1751
Schistosoma mansoni retinoic acid receptor RXR 0.0065 0.1427 0.3665
Loa Loa (eye worm) hypothetical protein 0.0065 0.1427 0.1751
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0082 0.2172 0.5
Brugia malayi ecdysteroid receptor 0.0226 0.8151 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0065 0.1427 0.1751
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0065 0.1427 0.1427
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0124 0.3894 0.3894
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0065 0.1427 0.3665
Schistosoma mansoni steroid hormone receptor ad4bp 0.0065 0.1427 0.3665
Loa Loa (eye worm) hypothetical protein 0.0065 0.1427 0.1751
Toxoplasma gondii melibiase subfamily protein 0.0124 0.3894 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0065 0.1427 0.1751
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0065 0.1427 0.1427
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0065 0.1427 0.1427
Schistosoma mansoni RAR-like nuclear receptor 0.0065 0.1427 0.3665
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0065 0.1427 0.1751
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0124 0.3894 0.3894

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 11.22018454 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 7.3753 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) 14.1254 uM PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 95.2834 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 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
Potency (functional) 100 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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