Detailed information for compound 1342568

Basic information

Technical information
  • TDR Targets ID: 1342568
  • Name: methyl 4-[[4-[(2-chlorophenyl)methyl]piperazi ne-1-carbothioyl]amino]benzoate
  • MW: 403.926 | Formula: C20H22ClN3O2S
  • H donors: 1 H acceptors: 1 LogP: 3.5 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)NC(=S)N1CCN(CC1)Cc1ccccc1Cl
  • InChi: 1S/C20H22ClN3O2S/c1-26-19(25)15-6-8-17(9-7-15)22-20(27)24-12-10-23(11-13-24)14-16-4-2-3-5-18(16)21/h2-9H,10-14H2,1H3,(H,22,27)
  • InChiKey: FOFRCYPISZDHBL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[[4-[(2-chlorophenyl)methyl]-1-piperazinyl]-thioxomethyl]amino]benzoic acid methyl ester
  • 4-[[4-(2-chlorobenzyl)piperazine-1-carbothioyl]amino]benzoic acid methyl ester
  • methyl 4-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]carbothioylamino]benzoate
  • MLS000709071
  • SMR000282938
  • Oprea1_292116
  • ASN 04935782

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 Ligand-binding domain of nuclear hormone receptor family protein 0.0012 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 1 1
Schistosoma mansoni nuclear hormone receptor 0.0012 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0012 1 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 1 1
Echinococcus granulosus FTZ F1 alpha 0.0012 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 1 1
Brugia malayi nuclear hormone receptor 0.0012 1 1
Schistosoma mansoni coup transcription factor 0.0012 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0012 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 1 1
Schistosoma mansoni thyroid hormone receptor 0.0012 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 1 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0012 1 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 1 1
Brugia malayi steroid hormone receptor 0.0012 1 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Onchocerca volvulus 0.0012 1 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 1 1
Schistosoma mansoni thyroid hormone receptor 0.0012 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0012 1 1
Brugia malayi nuclear receptor NHR-88 0.0012 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of Phosphoglycerate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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