Detailed information for compound 1500333

Basic information

Technical information
  • TDR Targets ID: 1500333
  • Name: phenylmethyl N-[2,2,2-trichloro-1-[(3,4-dichl orophenyl)carbamothioylamino]ethyl]carbamate
  • MW: 501.642 | Formula: C17H14Cl5N3O2S
  • H donors: 3 H acceptors: 1 LogP: 6.01 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(NC(C(Cl)(Cl)Cl)NC(=S)Nc1ccc(c(c1)Cl)Cl)OCc1ccccc1
  • InChi: 1S/C17H14Cl5N3O2S/c18-12-7-6-11(8-13(12)19)23-15(28)24-14(17(20,21)22)25-16(26)27-9-10-4-2-1-3-5-10/h1-8,14H,9H2,(H,25,26)(H2,23,24,28)
  • InChiKey: JQBLCTIUZCSJLT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[2,2,2-trichloro-1-[[[(3,4-dichlorophenyl)amino]-thioxomethyl]amino]ethyl]carbamic acid phenylmethyl ester
  • N-[2,2,2-trichloro-1-[(3,4-dichlorophenyl)thiocarbamoylamino]ethyl]carbamic acid benzyl ester
  • BAS 00113827

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens opioid receptor, kappa 1 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
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1115 1 1
Echinococcus multilocularis 3 oxo 5 alpha steroid 4 dehydrogenase, C terminal 0.0652 0.5389 1
Loa Loa (eye worm) hypothetical protein 0.0652 0.5389 0.5389
Leishmania major 3-oxo-5-alpha-steroid 4-dehydrogenase-like protein 0.1115 1 0.5
Plasmodium falciparum 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0652 0.5389 0.5
Plasmodium falciparum polyprenol reductase, putative 0.0652 0.5389 0.5
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1115 1 1
Mycobacterium ulcerans hypothetical protein 0.1115 1 0.5
Plasmodium vivax polyprenol reductase, putative 0.0652 0.5389 0.5
Entamoeba histolytica steroid 5-alpha reductase, putative 0.1115 1 1
Trypanosoma cruzi 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1115 1 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1115 1 1
Echinococcus multilocularis synaptic glycoprotein sc2 0.0652 0.5389 1
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0652 0.5389 1
Plasmodium vivax 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.0652 0.5389 0.5
Echinococcus granulosus 3 oxo 5 alpha steroid 4 dehydrogenase C terminal 0.0652 0.5389 1
Trichomonas vaginalis 3-oxo-5-alpha-steroid 4-dehydrogenase, putative 0.1115 1 1
Toxoplasma gondii 3-oxo-5-alpha-steroid 4-dehydrogenase 0.1115 1 1
Echinococcus granulosus synaptic glycoprotein sc2 0.0652 0.5389 1
Loa Loa (eye worm) hypothetical protein 0.1115 1 1
Giardia lamblia Synaptic glycoprotein SC2 0.0652 0.5389 0.5
Brugia malayi Synaptic glycoprotein SC2 0.0652 0.5389 0.5389
Onchocerca volvulus 0.0652 0.5389 1
Trypanosoma brucei 3-oxo-5-alpha-steroid 4-dehydrogenase-like, putative 0.1115 1 1
Loa Loa (eye worm) hypothetical protein 0.0652 0.5389 0.5389
Schistosoma mansoni synaptic glycoprotein sc2 related 0.0652 0.5389 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 32 uM PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2493] ChEMBL. No reference
EC50 (functional) > 32 uM PUBCHEM_BIOASSAY: SAR Analysis of Agonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2492, AID488822] ChEMBL. No reference
EC50 (functional) > 32 uM PUBCHEM_BIOASSAY: SAR analysis of Agonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2497] ChEMBL. No reference
IC50 (functional) > 10 uM PUBCHEM_BIOASSAY: SAR analysis of small molecule antagonists of the kappa opioid receptor via a luminescent beta-arrestin assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID1966, AID2133, AID2136, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID434981, AID463105, AID488822, AID488842, AID488935] ChEMBL. No reference
IC50 (functional) = 11.9 uM PUBCHEM_BIOASSAY: SAR analysis of Antagonists of the Kappa Opioid Receptor (KOR) using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2491] ChEMBL. No reference
IC50 (functional) > 32 uM PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the MOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2478, AID488842] ChEMBL. No reference
IC50 (functional) > 32 uM PUBCHEM_BIOASSAY: SAR Analysis of Antagonists of the DOR Receptor using an Image-Based Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1785, AID1786, AID1966, AID2133, AID2136, AID2284, AID2285, AID2498] 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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