Detailed information for compound 1281003

Basic information

Technical information
  • TDR Targets ID: 1281003
  • Name: 3-(1,3-benzodioxol-5-yl)-1-[(1-ethyl-3,5-dime thylpyrazol-4-yl)methyl]urea
  • MW: 316.355 | Formula: C16H20N4O3
  • H donors: 2 H acceptors: 2 LogP: 1.65 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1nc(c(c1C)CNC(=O)Nc1ccc2c(c1)OCO2)C
  • InChi: 1S/C16H20N4O3/c1-4-20-11(3)13(10(2)19-20)8-17-16(21)18-12-5-6-14-15(7-12)23-9-22-14/h5-7H,4,8-9H2,1-3H3,(H2,17,18,21)
  • InChiKey: JKJZGTPJMUYPEY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(1,3-benzodioxol-5-yl)-1-[(1-ethyl-3,5-dimethyl-pyrazol-4-yl)methyl]urea
  • 3-(1,3-benzodioxol-5-yl)-1-[(1-ethyl-3,5-dimethyl-4-pyrazolyl)methyl]urea
  • MLS000621235
  • N-1,3-benzodioxol-5-yl-N'-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]urea
  • SMR000310402

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens Niemann-Pick disease, type C1 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) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum ko:K07003 Niemann Pick type C1, putative Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Candida albicans potential membrane protein similar to S. cerevisiae NCR1 (YPL006W) and human NPC1 late endosomal protein involved in sterol home Get druggable targets OG5_128206 All targets in OG5_128206
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi Niemann-Pick C1 protein precursor Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma mansoni niemann-pick C1 (NPC1) Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus granulosus expressed conserved protein Get druggable targets OG5_128206 All targets in OG5_128206
Schistosoma japonicum Niemann-Pick C1 protein precursor, putative Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Entamoeba histolytica Niemann-Pick C1 protein, putative Get druggable targets OG5_128206 All targets in OG5_128206
Echinococcus multilocularis Niemann Pick C1 protein Get druggable targets OG5_128206 All targets in OG5_128206
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei S-adenosylmethionine decarboxylase proenzyme, putative 0.0105 0.0509 0.5
Loa Loa (eye worm) hypothetical protein 0.0286 0.2468 1
Echinococcus granulosus expressed conserved protein 0.0112 0.058 0.0362
Treponema pallidum cell division protein FtsZ 0.0298 0.2599 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.2468 1
Mycobacterium ulcerans cell division protein FtsZ 0.0298 0.2599 0.5
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0119 0.0659 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.0119 0.0659 0.0762
Loa Loa (eye worm) S-adenosylmethionine decarboxylase proenzyme 0.0105 0.0509 0.1912
Echinococcus multilocularis Niemann Pick C1 protein 0.017 0.1213 0.1213
Brugia malayi Cell division protein ftsZ 0.0143 0.0918 0.372
Brugia malayi S-adenosylmethionine decarboxylase proenzyme 0.0105 0.0509 0.2063
Loa Loa (eye worm) hypothetical protein 0.0119 0.0659 0.2528
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.2468 0.2468
Trypanosoma brucei S-adenosylmethionine decarboxylase 0.0105 0.0509 0.5
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0121 0.0679 1
Echinococcus granulosus Niemann Pick C1 protein 0.017 0.1213 0.359
Trypanosoma cruzi S-adenosylmethionine decarboxylase proenzyme, putative 0.0105 0.0509 0.5
Brugia malayi Niemann-Pick C1 protein precursor 0.0119 0.0659 0.2668
Echinococcus multilocularis Niemann Pick C1 protein 0.0119 0.0659 0.0659
Wolbachia endosymbiont of Brugia malayi cell division protein FtsZ 0.0298 0.2599 0.5
Leishmania major S-adenosylmethionine decarboxylase 0.0105 0.0509 0.5
Brugia malayi hypothetical protein 0.0286 0.2468 1
Mycobacterium leprae cell division protein FtsZ 0.0298 0.2599 0.5
Echinococcus multilocularis S adenosylmethionine decarboxylase proenzyme 0.0105 0.0509 0.0509
Echinococcus multilocularis expressed conserved protein 0.0112 0.058 0.058
Trypanosoma brucei S-adenosylmethionine decarboxylase 0.0105 0.0509 0.5
Trypanosoma cruzi S-adenosylmethionine decarboxylase proenzyme, putative 0.0105 0.0509 0.5
Onchocerca volvulus 0.0058 0 0.5
Brugia malayi Cell division protein ftsZ 0.0147 0.0963 0.39
Mycobacterium tuberculosis Cell division protein FtsZ 0.0298 0.2599 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0029 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) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 4.4668 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (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, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.3489 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5878 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 20.5962 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) 23.9341 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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