Detailed information for compound 1374459

Basic information

Technical information
  • TDR Targets ID: 1374459
  • Name: 3-(5-chloro-2-methylphenyl)-1-[(1-methylpyrro l-2-yl)methyl]thiourea
  • MW: 293.815 | Formula: C14H16ClN3S
  • H donors: 1 H acceptors: 0 LogP: 3.22 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: SC(=Nc1cc(Cl)ccc1C)NCc1cccn1C
  • InChi: 1S/C14H16ClN3S/c1-10-5-6-11(15)8-13(10)17-14(19)16-9-12-4-3-7-18(12)2/h3-8H,9H2,1-2H3,(H2,16,17,19)
  • InChiKey: DUEUGUALDSETON-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(5-chloro-2-methyl-phenyl)-1-[(1-methylpyrrol-2-yl)methyl]thiourea
  • 3-(5-chloro-2-methylphenyl)-1-[(1-methyl-2-pyrrolyl)methyl]thiourea
  • MLS000584529
  • N-(5-chloro-2-methylphenyl)-N'-[(1-methyl-1H-pyrrol-2-yl)methyl]thiourea
  • SMR000207115

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 glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.025 0.025
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.025 0.025
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1059 0.1059
Schistosoma mansoni survival motor neuron protein 0.0058 0.1684 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.025 0.025
Schistosoma mansoni hypothetical protein 0.0019 0.025 0.1486
Loa Loa (eye worm) hypothetical protein 0.006 0.1756 0.1756
Echinococcus multilocularis GPCR, family 2 0.0019 0.025 0.025
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1756 0.1756
Brugia malayi Latrophilin receptor protein 2 0.0019 0.025 0.025
Schistosoma mansoni hypothetical protein 0.0019 0.025 0.1486
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.025 0.025
Loa Loa (eye worm) hypothetical protein 0.0286 1 1
Schistosoma mansoni hypothetical protein 0.0019 0.025 0.1486
Echinococcus granulosus survival motor neuron protein 1 0.0286 1 1
Schistosoma mansoni hypothetical protein 0.0058 0.1684 1
Onchocerca volvulus 0.0221 0.7626 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1756 0.1756
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1756 0.1756
Echinococcus multilocularis survival motor neuron protein 1 0.0286 1 1
Loa Loa (eye worm) hypothetical protein 0.0019 0.025 0.025
Echinococcus granulosus GPCR family 2 0.0019 0.025 0.025
Schistosoma mansoni hypothetical protein 0.0019 0.025 0.1486
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.025 0.025
Loa Loa (eye worm) hypothetical protein 0.0041 0.1059 0.1059
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.1684 0.1684
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.025 0.025
Onchocerca volvulus 0.0058 0.1684 0.2209
Schistosoma mansoni hypothetical protein 0.0041 0.1059 0.6287

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.9433 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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