Detailed information for compound 1384654

Basic information

Technical information
  • TDR Targets ID: 1384654
  • Name: 4-[[2-[(Z)-[2,5-dioxo-1-(phenylmethyl)imidazo lidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
  • MW: 428.437 | Formula: C25H20N2O5
  • H donors: 2 H acceptors: 4 LogP: 3.75 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1N/C(=C\c2ccccc2OCc2ccc(cc2)C(=O)O)/C(=O)N1Cc1ccccc1
  • InChi: 1S/C25H20N2O5/c28-23-21(26-25(31)27(23)15-17-6-2-1-3-7-17)14-20-8-4-5-9-22(20)32-16-18-10-12-19(13-11-18)24(29)30/h1-14H,15-16H2,(H,26,31)(H,29,30)/b21-14-
  • InChiKey: DVDXQANSIBXTGV-STZFKDTASA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[2-[[2,5-dioxo-1-(phenylmethyl)imidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
  • 4-[[2-[(Z)-[2,5-dioxo-1-(phenylmethyl)-4-imidazolidinylidene]methyl]phenoxy]methyl]benzoic acid
  • 4-[[2-[[2,5-dioxo-1-(phenylmethyl)-4-imidazolidinylidene]methyl]phenoxy]methyl]benzoic acid
  • 4-[[2-[[1-(benzyl)-2,5-diketo-imidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
  • 4-[[2-[(Z)-[1-(benzyl)-2,5-diketo-imidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
  • IDI1_021461
  • STK165592
  • 4-({2-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy}methyl)benzoic acid
  • MLS000682930
  • SMR000313013
  • ChemDiv3_003551

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references
Homo sapiens regulator of G-protein signaling 4 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Giardia lamblia Kinase, PLK 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
Loa Loa (eye worm) PLK/PLK1 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
Leishmania infantum protein kinase, putative,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
Echinococcus multilocularis serine:threonine protein kinase PLK1 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
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative 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
Candida albicans protein serine/threonine 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
Onchocerca volvulus Serine\/threonine kinase homolog 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
Brugia malayi serine/threonine-protein kinase plk-2 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
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative 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 major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus expressed protein Get druggable targets OG5_141764 All targets in OG5_141764
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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
Leishmania braziliensis protein kinase, putative,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
Echinococcus multilocularis expressed protein Get druggable targets OG5_141764 All targets in OG5_141764
Trichomonas vaginalis CAMK family protein kinase 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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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
Brugia malayi hypothetical protein 0.0286 0.581 1
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.02 0.3652 0.2566
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.1461 0.4
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.02 0.3652 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.1461 0.4
Echinococcus granulosus geminin 0.0205 0.3758 0.269
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.02 0.3652 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.1461 0.4
Giardia lamblia Rrm3p helicase 0.02 0.3652 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.02 0.3652 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.1461 0.4
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.02 0.3652 0.2566
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.1461 0.1725
Brugia malayi Calcitonin receptor-like protein seb-1 0.0078 0.0554 0.0884
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.02 0.3652 1
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.02 0.3652 1
Echinococcus multilocularis expressed protein 0.0451 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.1461 0.3825
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.02 0.3652 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0078 0.0554 0.0884
Schistosoma mansoni hypothetical protein 0.0205 0.3758 1
Trichomonas vaginalis conserved hypothetical protein 0.02 0.3652 1
Echinococcus multilocularis geminin 0.0205 0.3758 0.269
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.1461 0.4
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.581 0.5094
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.1461 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.1461 0.2456
Schistosoma mansoni hypothetical protein 0.0205 0.3758 1
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.02 0.3652 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.581 0.5094
Entamoeba histolytica hypothetical protein, conserved 0.02 0.3652 1
Schistosoma mansoni survival motor neuron protein 0.0058 0.0045 0.0019
Loa Loa (eye worm) hypothetical protein 0.0286 0.581 1
Entamoeba histolytica DNA repair and recombination protein, putative 0.02 0.3652 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.1461 0.4
Schistosoma mansoni hypothetical protein 0.0058 0.0045 0.0019
Schistosoma mansoni hypothetical protein 0.02 0.3652 0.9717
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.1461 0.4

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.037 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) 0.3548 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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) 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) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) 18.8876 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) 25.1189 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) [Related pubchem assays: 1379 ] ChEMBL. No reference
Potency (binding) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] 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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