Detailed information for compound 1447802

Basic information

Technical information
  • TDR Targets ID: 1447802
  • Name: 3-ethyl-1-[(2-methylquinoline-4-carbonyl)amin o]thiourea
  • MW: 288.368 | Formula: C14H16N4OS
  • H donors: 2 H acceptors: 2 LogP: 2.44 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN=C(NNC(=O)c1cc(C)nc2c1cccc2)S
  • InChi: 1S/C14H16N4OS/c1-3-15-14(20)18-17-13(19)11-8-9(2)16-12-7-5-4-6-10(11)12/h4-8H,3H2,1-2H3,(H,17,19)(H2,15,18,20)
  • InChiKey: IZSCDDOMVZCCPN-UHFFFAOYSA-N  

Network

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Synonyms

  • 3-ethyl-1-[[(2-methyl-4-quinolyl)-oxomethyl]amino]thiourea
  • 3-ethyl-1-[(2-methylquinolin-4-yl)carbonylamino]thiourea
  • ZINC02112454
  • AK-968/41923999
  • MLS000335545
  • SMR000253299
  • IVK/1025303

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 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) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470

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) aryl Hydrocarbon receptor Associated protein family member 0.034 0.4074 0.4273
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.0112 0.0071 0.0029
Brugia malayi hypothetical protein 0.0112 0.0071 0.0074
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2513 0.2619
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.0112 0.0071 0.0074
Echinococcus multilocularis muscleblind protein 1 0.0147 0.0678 0.0678
Schistosoma mansoni microtubule-associated protein tau 0.0678 1 1
Brugia malayi hypoxia-induced factor 1 0.0452 0.6037 0.6371
Brugia malayi aryl hydrocarbon receptor AHR-1 0.0111 0.0043 0.0045
Brugia malayi aryl hydrocarbon receptor nuclear translocator protein, putative 0.0255 0.2575 0.2717
Onchocerca volvulus 0.0196 0.1542 0.4893
Echinococcus multilocularis Aryl hydrocarbon receptor nuclear 0.023 0.2134 0.2134
Loa Loa (eye worm) hypothetical protein 0.0147 0.0678 0.0673
Mycobacterium ulcerans putative regulatory protein 0.0108 0 0.5
Echinococcus granulosus aryl hydrocarbon receptor 0.0198 0.1569 0.1569
Brugia malayi Muscleblind-like protein 0.0147 0.0678 0.0716
Brugia malayi PAS domain containing protein 0.0194 0.1499 0.1582
Echinococcus granulosus Aryl hydrocarbon receptor nuclear 0.023 0.2134 0.2134
Brugia malayi hypothetical protein 0.0648 0.9476 1
Trichomonas vaginalis set domain proteins, putative 0.0286 0.3122 0.5
Echinococcus granulosus muscleblind protein 0.0147 0.0678 0.0678
Loa Loa (eye worm) hypoxia-induced factor 1 0.0452 0.6037 0.6354
Brugia malayi hypothetical protein 0.0111 0.0043 0.0045
Loa Loa (eye worm) hypothetical protein 0.0648 0.9476 1
Echinococcus multilocularis muscleblind protein 0.0147 0.0678 0.0678
Loa Loa (eye worm) hypothetical protein 0.0147 0.0678 0.0673
Onchocerca volvulus Protein cycle homolog 0.0112 0.0071 0.0139
Schistosoma mansoni aryl hydrocarbon receptor nuclear translocator homolog (darnt) 0.0255 0.2575 0.1266
Schistosoma mansoni aryl hydrocarbon receptor 0.0195 0.1527 0.0033
Echinococcus multilocularis microtubule associated protein 2 0.0678 1 1
Brugia malayi Pre-SET motif family protein 0.0251 0.2513 0.2652
Echinococcus multilocularis aryl hydrocarbon receptor 0.0198 0.1569 0.1569
Onchocerca volvulus 0.0286 0.3122 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.2387 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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

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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