Detailed information for compound 1593959

Basic information

Technical information
  • TDR Targets ID: 1593959
  • Name: 1-[1-(4-imidazol-1-ylphenyl)ethylideneamino]- 3-prop-2-enylthiourea
  • MW: 299.394 | Formula: C15H17N5S
  • H donors: 2 H acceptors: 1 LogP: 2.22 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCNC(=S)N/N=C(/c1ccc(cc1)n1cncc1)\C
  • InChi: 1S/C15H17N5S/c1-3-8-17-15(21)19-18-12(2)13-4-6-14(7-5-13)20-10-9-16-11-20/h3-7,9-11H,1,8H2,2H3,(H2,17,19,21)/b18-12+
  • InChiKey: WQKICPXULLINDG-LDADJPATSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-allyl-1-[1-(4-imidazol-1-ylphenyl)ethylideneamino]thiourea
  • 3-allyl-1-[1-[4-(1-imidazolyl)phenyl]ethylideneamino]thiourea
  • 1-[1-(4-imidazol-1-ylphenyl)ethylideneamino]-3-prop-2-enyl-thiourea
  • MLS001003704
  • SMR000347534
  • T0509-9040

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
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 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0148 0.3425 0.6067
Echinococcus granulosus geminin 0.0205 0.5243 0.9218
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.421 0.5
Loa Loa (eye worm) carboxylesterase 0.0217 0.5645 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0057 0.0502 0.089
Brugia malayi jmjC domain containing protein 0.0057 0.0502 0.089
Brugia malayi Carboxylesterase family protein 0.0217 0.5645 1
Echinococcus multilocularis carboxylesterase 5A 0.0217 0.5645 1
Echinococcus granulosus acetylcholinesterase 0.0217 0.5645 1
Schistosoma mansoni hypothetical protein 0.0205 0.5243 0.9288
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Brugia malayi jmjC domain containing protein 0.0057 0.0502 0.089
Echinococcus multilocularis acetylcholinesterase 0.0217 0.5645 1
Echinococcus granulosus carboxylesterase 5A 0.0217 0.5645 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.421 0.5
Loa Loa (eye worm) hypothetical protein 0.0217 0.5645 1
Echinococcus multilocularis geminin 0.0205 0.5243 0.9218
Echinococcus granulosus acetylcholinesterase 0.0217 0.5645 1
Brugia malayi hypothetical protein 0.0148 0.3425 0.6067
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0611 0.1082
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Treponema pallidum fructose-bisphosphate aldolase 0.0353 1 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.5243 0.9288
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.421 0.5
Brugia malayi Carboxylesterase family protein 0.0217 0.5645 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 1 0.5
Onchocerca volvulus Huntingtin homolog 0.0148 0.3425 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0611 0.1082
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0217 0.5645 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 1 0.5
Schistosoma mansoni jumonji domain containing protein 0.0057 0.0502 0.089
Echinococcus multilocularis acetylcholinesterase 0.0217 0.5645 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0217 0.5645 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0611 0.1082
Schistosoma mansoni jumonji/arid domain-containing protein 0.0057 0.0502 0.089
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Onchocerca volvulus Huntingtin homolog 0.0148 0.3425 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0611 0.1082
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Schistosoma mansoni jumonji/arid domain-containing protein 0.0057 0.0502 0.089
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 1 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0217 0.5645 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.3425 0.6067

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 5.6234 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) = 6.2946 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) = 7.0795 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.1995 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) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] 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) 18.526 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 (binding) = 22.3872 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) 70.7946 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
Saccharomyces cerevisiae ChEMBL23
Homo sapiens 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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