Detailed information for compound 631567

Basic information

Technical information
  • TDR Targets ID: 631567
  • Name: O-methyl [[N-(4-chlorophenyl)sulfonyl-C-pheny lcarbonimidoyl]amino]methanethioate
  • MW: 368.858 | Formula: C15H13ClN2O3S2
  • H donors: 0 H acceptors: 2 LogP: 4.45 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=NC(=NS(=O)(=O)c1ccc(cc1)Cl)c1ccccc1)S
  • InChi: 1S/C15H13ClN2O3S2/c1-21-15(22)17-14(11-5-3-2-4-6-11)18-23(19,20)13-9-7-12(16)8-10-13/h2-10H,1H3,(H,17,18,22)
  • InChiKey: QEPTWSWBHJTZJR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • O-methyl [[N-(4-chlorophenyl)sulfonyl-C-phenyl-carbonimidoyl]amino]methanethioate
  • [[(Z)-(4-chlorophenyl)sulfonylimino-phenylmethyl]amino]methanethioic acid O-methyl ester
  • [[(4-chlorophenyl)sulfonylimino-phenylmethyl]amino]methanethioic acid O-methyl ester
  • [[(E)-(4-chlorophenyl)sulfonylimino-phenylmethyl]amino]methanethioic acid O-methyl ester
  • [[N-(4-chlorophenyl)sulfonyl-C-phenyl-carbonimidoyl]amino]methanethioic acid O-methyl ester
  • ZINC06669941
  • CBMicro_000950
  • ST5209815
  • BIM-0000927.P001

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus granulosus histone acetyltransferase MYST2 0.0056 0.0273 0.0449
Echinococcus multilocularis acetylcholinesterase 0.02 0.6066 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0193 0.579 0.9545
Echinococcus granulosus carboxylesterase 5A 0.02 0.6066 1
Loa Loa (eye worm) hypothetical protein 0.02 0.6066 1
Brugia malayi Carboxylesterase family protein 0.02 0.6066 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0089 0.0146
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0056 0.0273 0.0449
Loa Loa (eye worm) MBCTL1 0.0056 0.0273 0.0449
Echinococcus granulosus acetylcholinesterase 0.02 0.6066 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0089 0.0146
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0193 0.579 0.9545
Schistosoma mansoni myelin transcription factor 1 myt1 0.0056 0.0273 0.0273
Echinococcus granulosus acetylcholinesterase 0.02 0.6066 1
Onchocerca volvulus 0.0049 0 0.5
Brugia malayi Carboxylesterase family protein 0.02 0.6066 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.0273 0.0449
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0056 0.0273 0.0449
Loa Loa (eye worm) carboxylesterase 0.02 0.6066 1
Loa Loa (eye worm) hypothetical protein 0.02 0.6066 1
Echinococcus multilocularis carboxylesterase 5A 0.02 0.6066 1
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0056 0.0273 0.0449
Echinococcus multilocularis histone acetyltransferase MYST2 0.0056 0.0273 0.0449
Loa Loa (eye worm) acetylcholinesterase 1 0.02 0.6066 1
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0049 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0051 0.0089 0.0146
Echinococcus multilocularis acetylcholinesterase 0.02 0.6066 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0089 0.0146
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.02 0.6066 0.6066

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.285 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.7781 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) 25.1189 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) 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
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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