Detailed information for compound 1068228

Basic information

Technical information
  • TDR Targets ID: 1068228
  • Name: 3-(1,3-benzodioxole-5-carbonylamino)-1-[(4-ch lorophenyl)methyl]thiourea
  • MW: 363.819 | Formula: C16H14ClN3O3S
  • H donors: 3 H acceptors: 1 LogP: 3.07 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C(NNC(=O)c1ccc2c(c1)OCO2)NCc1ccc(cc1)Cl
  • InChi: 1S/C16H14ClN3O3S/c17-12-4-1-10(2-5-12)8-18-16(24)20-19-15(21)11-3-6-13-14(7-11)23-9-22-13/h1-7H,8-9H2,(H,19,21)(H2,18,20,24)
  • InChiKey: TYELJIOXRIOYFQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(1,3-benzodioxol-5-yl-oxomethyl)amino]-1-[(4-chlorophenyl)methyl]thiourea
  • 3-(1,3-benzodioxole-5-carbonylamino)-1-(4-chlorobenzyl)thiourea
  • 3-(1,3-benzodioxol-5-ylcarbonylamino)-1-[(4-chlorophenyl)methyl]thiourea
  • 2-(1,3-benzodioxol-5-ylcarbonyl)-N-(4-chlorobenzyl)hydrazinecarbothioamide
  • MLS000663597
  • SMR000294139
  • ZINC02853310
  • IVK/1640284

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0205 0.4456 1
Echinococcus multilocularis survival motor neuron protein 1 0.0235 0.5176 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2277 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.2277 0.2177
Schistosoma mansoni lozenge 0.0055 0.0846 0.1898
Giardia lamblia Kinase, PLK 0.0114 0.2277 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2277 1
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0071 0.0137
Brugia malayi MH2 domain containing protein 0.0144 0.3001 0.2911
Brugia malayi Bromodomain containing protein 0.0074 0.1323 0.1211
Loa Loa (eye worm) hypothetical protein 0.0042 0.0551 0.0527
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2277 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.2277 0.4399
Echinococcus granulosus geminin 0.0205 0.4456 0.8608
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.2277 0.5
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0048 0.0684 0.0564
Schistosoma mansoni hypothetical protein 0.002 0.0025 0.0057
Schistosoma mansoni kinase 0.0058 0.0928 0.2082
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.0958 0.185
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2277 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3001 0.2983
Echinococcus granulosus survival motor neuron protein 1 0.0235 0.5176 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.2277 0.5
Brugia malayi hypothetical protein 0.0235 0.5176 0.5114
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.2277 0.4399
Trypanosoma brucei polo-like protein kinase 0.0114 0.2277 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.2277 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.1221 0.1198
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0071 0.0137
Schistosoma mansoni hypothetical protein 0.0205 0.4456 1
Loa Loa (eye worm) runx1 0.0055 0.0846 0.0823
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0071 0.0159
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3001 0.2983
Schistosoma mansoni survival motor neuron protein 0.0048 0.0684 0.1535
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.039 0.0754
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.2277 0.171
Brugia malayi Bromodomain containing protein 0.0038 0.0447 0.0324
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.0958 0.185
Loa Loa (eye worm) hypothetical protein 0.0038 0.0448 0.0424
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.2277 0.2258
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.2277 0.511
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2277 1
Loa Loa (eye worm) hypothetical protein 0.004 0.0505 0.0481
Schistosoma mansoni bromodomain containing protein 0.0063 0.1043 0.2341
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.039 0.0754
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2277 1
Echinococcus multilocularis geminin 0.0205 0.4456 0.8608
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.2277 0.5
Schistosoma mansoni hypothetical protein 0.0048 0.0684 0.1535
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.2277 1
Echinococcus multilocularis Protein lozenge 0.0055 0.0846 0.1634
Loa Loa (eye worm) hypothetical protein 0.0235 0.5176 0.5164

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 6.5131 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (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, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 13.3714 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) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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