Detailed information for compound 1384189

Basic information

Technical information
  • TDR Targets ID: 1384189
  • Name: methyl 4-(butan-2-ylcarbamothioylamino)benzoa te
  • MW: 266.359 | Formula: C13H18N2O2S
  • H donors: 1 H acceptors: 1 LogP: 2.94 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(N=C(Nc1ccc(cc1)C(=O)OC)S)C
  • InChi: 1S/C13H18N2O2S/c1-4-9(2)14-13(18)15-11-7-5-10(6-8-11)12(16)17-3/h5-9H,4H2,1-3H3,(H2,14,15,18)
  • InChiKey: VOOXZQXIJVBGSN-UHFFFAOYSA-N  

Network

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Synonyms

  • methyl 4-(sec-butylcarbamothioylamino)benzoate
  • 4-[[(sec-butylamino)-thioxomethyl]amino]benzoic acid methyl ester
  • 4-(sec-butylthiocarbamoylamino)benzoic acid methyl ester
  • MLS000693126
  • SMR000284763
  • 4-(3-sec-Butyl-thioureido)-benzoic acid methyl ester
  • ASN 04935787

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens signal transducer and activator of transcription 3 (acute-phase response factor) Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196

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 Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0057 0.0547 0.0547
Schistosoma mansoni notch 0.0057 0.0547 0.0547
Echinococcus multilocularis neurogenic locus protein delta 0.0057 0.0547 0.0547
Loa Loa (eye worm) hypothetical protein 0.0284 1 1
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Echinococcus granulosus protein jagged 1 0.0057 0.0547 0.0547
Brugia malayi Peroxidasin 0.0284 1 1
Schistosoma mansoni notch 0.0057 0.0547 0.0547
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0695 0.0695
Loa Loa (eye worm) hypothetical protein 0.0284 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0284 1 1
Echinococcus granulosus notch 0.0057 0.0547 0.0547
Onchocerca volvulus 0.0284 1 1
Brugia malayi EGF-like domain containing protein 0.0057 0.0547 0.0547
Brugia malayi EGF-like domain containing protein 0.0057 0.0547 0.0547
Echinococcus granulosus protein jagged 1 0.0057 0.0547 0.0547
Schistosoma mansoni laminin gamma-3 chain 0.0057 0.0547 0.0547
Schistosoma mansoni notch 0.0057 0.0547 0.0547
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0695 0.0695
Schistosoma mansoni notch 0.0057 0.0547 0.0547
Schistosoma mansoni notch 0.0057 0.0547 0.0547
Echinococcus granulosus protein jagged 2 0.0057 0.0547 0.0547
Toxoplasma gondii EGF family domain-containing protein 0.0057 0.0547 0.5
Brugia malayi Animal haem peroxidase family protein 0.0284 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0695 0.0157
Echinococcus granulosus peroxidasin 0.0284 1 1
Schistosoma mansoni hypothetical protein 0.0057 0.0547 0.0547
Brugia malayi EGF-like domain containing protein 0.0057 0.0547 0.0547
Schistosoma mansoni peroxidasin 0.0284 1 1
Echinococcus multilocularis protein jagged 1 0.0057 0.0547 0.0547
Onchocerca volvulus Peroxidase homolog 0.0284 1 1
Echinococcus multilocularis protein jagged 1 0.0057 0.0547 0.0547
Echinococcus granulosus protein jagged 2 0.0057 0.0547 0.0547
Loa Loa (eye worm) STAT protein 0.0191 0.6107 0.5882
Brugia malayi notch-like transmembrane receptor 0.0057 0.0547 0.0547
Brugia malayi Calcium binding EGF domain containing protein 0.0057 0.0547 0.0547
Echinococcus granulosus fibropellin Ia 0.0057 0.0547 0.0547
Brugia malayi Animal haem peroxidase family protein 0.0284 1 1
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Brugia malayi Calcium binding EGF domain containing protein 0.0057 0.0547 0.0547
Schistosoma mansoni cell polarity protein 0.0057 0.0547 0.0547
Echinococcus granulosus neural cadherin 0.0057 0.0547 0.0547
Schistosoma mansoni hypothetical protein 0.0057 0.0547 0.0547
Brugia malayi Animal haem peroxidase family protein 0.0284 1 1
Onchocerca volvulus Peroxidasin homolog 0.0284 1 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0284 1 1
Schistosoma mansoni slit 0.0057 0.0547 0.0547
Brugia malayi GCC2 and GCC3 family protein 0.0057 0.0547 0.0547
Loa Loa (eye worm) hypothetical protein 0.0284 1 1
Echinococcus granulosus delta-like protein 1 0.0057 0.0547 0.0547
Brugia malayi Animal haem peroxidase family protein 0.0284 1 1
Brugia malayi Delta serrate ligand family protein 0.0057 0.0547 0.0547
Echinococcus granulosus neurogenic locus protein delta 0.0057 0.0547 0.0547
Schistosoma mansoni hypothetical protein 0.0057 0.0547 0.0547
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Echinococcus multilocularis neurogenic locus notch protein 4 0.0057 0.0547 0.0547
Echinococcus granulosus neurogenic locus notch protein 0.0057 0.0547 0.0547
Loa Loa (eye worm) hypothetical protein 0.0284 1 1
Echinococcus granulosus slit 2 protein 0.0057 0.0547 0.0547
Echinococcus multilocularis slit 2 protein 0.0057 0.0547 0.0547
Loa Loa (eye worm) animal heme peroxidase 0.0284 1 1
Loa Loa (eye worm) hypothetical protein 0.0284 1 1
Brugia malayi EGF-like domain containing protein 0.0057 0.0547 0.0547
Schistosoma mansoni hypothetical protein 0.0057 0.0547 0.0547
Echinococcus granulosus neurogenic locus notch protein 0.0057 0.0547 0.0547
Echinococcus multilocularis fibropellin Ia 0.0057 0.0547 0.0547
Loa Loa (eye worm) hypothetical protein 0.0284 1 1
Echinococcus multilocularis notch 0.0057 0.0547 0.0547
Echinococcus multilocularis neural cadherin 0.0057 0.0547 0.0547
Onchocerca volvulus Peroxidasin homolog 0.0284 1 1
Echinococcus multilocularis neurogenic locus notch protein 0.0057 0.0547 0.0547
Onchocerca volvulus Dual oxidase homolog 0.0284 1 1
Loa Loa (eye worm) hypothetical protein 0.0284 1 1
Brugia malayi Cadherin domain containing protein 0.0057 0.0547 0.0547
Loa Loa (eye worm) hypothetical protein 0.0284 1 1
Schistosoma mansoni hypothetical protein 0.0057 0.0547 0.0547
Loa Loa (eye worm) animal heme peroxidase 0.0284 1 1
Brugia malayi Animal haem peroxidase family protein 0.0284 1 1
Echinococcus multilocularis fat cadherin tumor suppressor 0.0057 0.0547 0.0547
Brugia malayi Blistered cuticle protein 3 0.0284 1 1
Echinococcus multilocularis protein jagged 2 0.0057 0.0547 0.0547
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0057 0.0547 0.0547
Echinococcus granulosus neurogenic locus notch protein 4 0.0057 0.0547 0.0547
Schistosoma mansoni hypothetical protein 0.0057 0.0547 0.0547
Schistosoma mansoni notch 0.0057 0.0547 0.0547
Schistosoma mansoni peroxidasin 0.0284 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0284 1 1
Schistosoma mansoni septate junction protein 0.0057 0.0547 0.0547
Brugia malayi EGF-like domain containing protein 0.0057 0.0547 0.0547
Brugia malayi Calcium binding EGF domain containing protein 0.0057 0.0547 0.0547
Loa Loa (eye worm) hypothetical protein 0.0284 1 1
Schistosoma mansoni hypothetical protein 0.0057 0.0547 0.0547
Brugia malayi STAT protein, DNA binding domain containing protein 0.0191 0.6107 0.6107
Loa Loa (eye worm) hypothetical protein 0.0284 1 1
Loa Loa (eye worm) hypothetical protein 0.0284 1 1
Echinococcus multilocularis neurogenic locus notch protein 0.0057 0.0547 0.0547
Echinococcus multilocularis neurogenic locus protein delta 0.0057 0.0547 0.0547
Brugia malayi EGF-like domain containing protein 0.0057 0.0547 0.0547
Brugia malayi Muscle positioning protein 4 0.0057 0.0547 0.0547
Brugia malayi Cadherin domain containing protein 0.0057 0.0547 0.0547
Giardia lamblia High cysteine protein 0.0057 0.0547 0.5
Onchocerca volvulus Chorion peroxidase homolog 0.0284 1 1
Loa Loa (eye worm) hypothetical protein 0.0284 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0695 0.0157
Onchocerca volvulus 0.0284 1 1
Onchocerca volvulus Peroxidase homolog 0.0284 1 1
Loa Loa (eye worm) hypothetical protein 0.0284 1 1
Loa Loa (eye worm) hypothetical protein 0.0284 1 1
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Brugia malayi EGF-like domain containing protein 0.0057 0.0547 0.0547
Onchocerca volvulus 0.0284 1 1
Echinococcus multilocularis peroxidasin 0.0284 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.35 um PUBCHEM_BIOASSAY: Dose response cell-based assay to measure STAT3 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ] ChEMBL. No reference
IC50 (functional) > 55.7 um PUBCHEM_BIOASSAY: Dose response counterscreen assay for STAT3 inhibitors: cell-based high throughput assay to measure STAT1 inhibition. (Class of assay: confirmatory) [Related pubchem assays: 920, 1317, 1265, 1308, 862 ] ChEMBL. No reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.5733 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) = 7.0795 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] 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) 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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