Detailed information for compound 1282364

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 336.384 | Formula: C20H20N2O3
  • H donors: 2 H acceptors: 3 LogP: 3.86 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCn1c(=O)c(C(=O)NCc2ccccc2)c(c2c1cccc2)O
  • InChi: 1S/C20H20N2O3/c1-2-12-22-16-11-7-6-10-15(16)18(23)17(20(22)25)19(24)21-13-14-8-4-3-5-9-14/h3-11,23H,2,12-13H2,1H3,(H,21,24)
  • InChiKey: PMQHJARMPQEMPC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor 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
Trypanosoma congolense 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 braziliensis protein kinase, putative,polo-like protein kinase, putative 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
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 granulosus 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
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
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
Schistosoma mansoni serine/threonine protein kinase 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
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
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
Leishmania mexicana protein kinase, putative,polo-like protein kinase, 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
Trypanosoma cruzi polo-like protein kinase, putative 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
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
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 major protein kinase, putative,polo-like protein kinase, putative 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
Trypanosoma brucei polo-like 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
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 %
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.1033 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0783 0.1661
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0403 0.3684 1
Leishmania major dihydroorotate dehydrogenase 0.1033 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0403 0.3684 0.3148
Echinococcus multilocularis geminin 0.0205 0.1692 0.2171
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0783 0.1661
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0403 0.3684 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.0783 0.2125
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.1033 1 0.5
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0403 0.3684 1
Schistosoma mansoni kinase 0.0058 0.022 0.022
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0783 0.1661
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0403 0.3684 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0403 0.3684 1
Brugia malayi Zinc finger, C2H2 type family protein 0.0403 0.3684 0.3684
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1033 1 1
Schistosoma mansoni hypothetical protein 0.0205 0.1692 0.1692
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0403 0.3684 0.4728
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.1033 1 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.1692 0.1692
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0783 0.1661
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1033 1 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0403 0.3684 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0783 0.1661
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.0783 0.0783
Schistosoma mansoni dihydroorotate dehydrogenase 0.1033 1 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0403 0.3684 0.4728
Echinococcus granulosus geminin 0.0205 0.1692 0.4591
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.1033 1 0.5
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1033 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0403 0.3684 1
Plasmodium falciparum dihydroorotate dehydrogenase 0.1033 1 0.5
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.1033 1 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0783 0.1661
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.0783 0.2125
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.1033 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0403 0.3684 1
Giardia lamblia Kinase, PLK 0.0114 0.0783 0.5
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0403 0.3684 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.1033 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0783 0.1661
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.0783 0.1005
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.0783 0.0783
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0813 0.7792 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1033 1 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.0783 0.5
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.0783 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0033 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) 2.9093 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) 11.9173 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) 15.8489 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 29.0929 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) 31.6228 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) 39.8107 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
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 79.4328 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) = 100 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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