Detailed information for compound 1383707

Basic information

Technical information
  • TDR Targets ID: 1383707
  • Name: 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3- (4-methylphenyl)-1-propylthiourea
  • MW: 356.482 | Formula: C20H24N2O2S
  • H donors: 0 H acceptors: 0 LogP: 4.88 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(C(=Nc1ccc(cc1)C)S)CC1COc2c(O1)cccc2
  • InChi: 1S/C20H24N2O2S/c1-3-12-22(20(25)21-16-10-8-15(2)9-11-16)13-17-14-23-18-6-4-5-7-19(18)24-17/h4-11,17H,3,12-14H2,1-2H3,(H,21,25)
  • InChiKey: DMHXSRIDEFWBEJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-3-(4-methylphenyl)-1-propyl-thiourea
  • SMR000264113
  • T5336615
  • MLS000416356

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.006 0.0325 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.0118 0.0123
Trypanosoma cruzi casein kinase II, putative 0.0392 0.9561 1
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0058 0.0271 0.0162
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0052 0.0118 0.0123
Giardia lamblia Kinase, CMGC GSK 0.0058 0.0271 0.0162
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0338 0.0234
Leishmania major casein kinase II, putative 0.0392 0.9561 1
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0271 0.0162
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0338 0.0354
Loa Loa (eye worm) CMGC/DYRK/HIPK protein kinase 0.0194 0.4056 0.4242
Trypanosoma brucei protein kinase, putative 0.0058 0.0271 0.0162
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.0392 0.9561 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0791 0.0713
Brugia malayi Homeodomain interacting protein kinase protein 1 0.0194 0.4056 0.4171
Plasmodium falciparum glycogen synthase kinase 3 0.0058 0.0271 0.0162
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0271 0.0162
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0194 0.4056 0.4171
Giardia lamblia Kinase, CMGC CK2 0.0392 0.9561 1
Plasmodium falciparum casein kinase 2, alpha subunit 0.0392 0.9561 1
Trypanosoma brucei Casein kinase II 0.0392 0.9561 1
Plasmodium vivax glycogen synthase kinase 3, putative 0.0058 0.0271 0.0162
Brugia malayi RNA binding protein 0.0076 0.0791 0.0713
Trichomonas vaginalis CMGC family protein kinase 0.0392 0.9561 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0791 0.0713
Echinococcus granulosus homeodomain interacting protein kinase 3 0.0194 0.4056 0.3985
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0338 0.0234
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0058 0.0271 0.0155
Echinococcus granulosus casein kinase ii subunit alpha 0.0392 0.9561 0.9556
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.0392 0.9561 1
Trichomonas vaginalis CMGC family protein kinase 0.0392 0.9561 1
Entamoeba histolytica protein kinase domain containing protein 0.0392 0.9561 1
Trichomonas vaginalis CMGC family protein kinase 0.0392 0.9561 1
Toxoplasma gondii CMGC kinase, CK2 family 0.0392 0.9561 1
Echinococcus multilocularis casein kinase ii subunit alpha 0.0392 0.9561 0.9556
Trichomonas vaginalis CMGC family protein kinase 0.0392 0.9561 1
Brugia malayi intracellular kinase 0.0058 0.0271 0.0162
Plasmodium vivax unspecified product 0.0392 0.9561 1
Entamoeba histolytica protein kinase domain containing protein 0.0194 0.4056 0.4171
Brugia malayi TAR-binding protein 0.0076 0.0791 0.0713
Trichomonas vaginalis CMGC family protein kinase 0.0392 0.9561 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0058 0.0271 0.0283
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0058 0.0271 0.0155
Entamoeba histolytica protein kinase domain containing protein 0.0058 0.0271 0.0162
Loa Loa (eye worm) RNA binding protein 0.0076 0.0791 0.0827
Loa Loa (eye worm) hypothetical protein 0.006 0.0325 0.034
Echinococcus multilocularis protein kinase shaggy 0.0058 0.0271 0.0155
Entamoeba histolytica protein kinase, putative 0.0058 0.0271 0.0162
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0791 0.0713
Echinococcus granulosus protein kinase shaggy 0.0058 0.0271 0.0155
Trichomonas vaginalis CMGC family protein kinase 0.0392 0.9561 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.0791 0.0827
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0791 0.0713
Entamoeba histolytica casein kinase, putative 0.0392 0.9561 1
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0058 0.0271 0.0162
Loa Loa (eye worm) TAR-binding protein 0.0076 0.0791 0.0827
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0058 0.0271 0.0283
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.0791 0.0713
Schistosoma mansoni protein kinase 0.0392 0.9561 1
Brugia malayi Casein kinase II, alpha chain 0.0392 0.9561 1
Schistosoma mansoni tar DNA-binding protein 0.0076 0.0791 0.0713
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0325 0.022
Echinococcus multilocularis homeodomain interacting protein kinase 3 0.0194 0.4056 0.3985
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0058 0.0271 0.0162
Echinococcus multilocularis tar DNA binding protein 0.0076 0.0791 0.0681
Echinococcus granulosus tar DNA binding protein 0.0076 0.0791 0.0681
Trichomonas vaginalis CMGC family protein kinase 0.0392 0.9561 1
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0058 0.0271 0.0162
Entamoeba histolytica protein kinase domain containing protein 0.0058 0.0271 0.0162
Giardia lamblia Kinase, CMGC GSK 0.0058 0.0271 0.0162
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0052 0.0118 0.0123
Loa Loa (eye worm) hypothetical protein 0.006 0.0338 0.0354

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 33.5 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544] ChEMBL. No reference
Potency (functional) = 0.0316 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 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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