Detailed information for compound 1264180

Basic information

Technical information
  • TDR Targets ID: 1264180
  • Name: 1-cyclohexyl-3-[1-(2,5-dimethoxyphenyl)ethyl] thiourea
  • MW: 322.466 | Formula: C17H26N2O2S
  • H donors: 1 H acceptors: 0 LogP: 4.05 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1C(N=C(NC1CCCCC1)S)C)OC
  • InChi: 1S/C17H26N2O2S/c1-12(15-11-14(20-2)9-10-16(15)21-3)18-17(22)19-13-7-5-4-6-8-13/h9-13H,4-8H2,1-3H3,(H2,18,19,22)
  • InChiKey: YTWINWWKYFLMAA-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Influenza A virus Nonstructural protein 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
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans carboxylesterase, LipT 0.0024 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.014 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0024 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.1705 0.5
Echinococcus multilocularis acetylcholinesterase 0.014 1 1
Onchocerca volvulus 0.0024 0 0.5
Onchocerca volvulus 0.0024 0 0.5
Loa Loa (eye worm) hypothetical protein 0.014 1 1
Echinococcus multilocularis carboxylesterase 5A 0.014 1 1
Echinococcus granulosus acetylcholinesterase 0.014 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.1705 0.5
Echinococcus granulosus acetylcholinesterase 0.014 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.1705 0.5
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0024 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.014 1 1
Onchocerca volvulus 0.0024 0 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1705 0.1705
Onchocerca volvulus 0.0024 0 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.1705 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0024 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0024 0 0.5
Loa Loa (eye worm) hypothetical protein 0.014 1 1
Schistosoma mansoni hypothetical protein 0.0043 0.1705 0.1705
Loa Loa (eye worm) carboxylesterase 0.014 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0024 0 0.5
Brugia malayi hypothetical protein 0.0043 0.1705 0.1705
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1705 0.1705
Onchocerca volvulus 0.0024 0 0.5
Echinococcus granulosus carboxylesterase 5A 0.014 1 1
Brugia malayi Carboxylesterase family protein 0.014 1 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1705 0.1705
Loa Loa (eye worm) acetylcholinesterase 1 0.014 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 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) 13.1154 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) 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) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (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) 39.8107 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) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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