Detailed information for compound 1888825

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 340.373 | Formula: C19H20N2O4
  • H donors: 3 H acceptors: 3 LogP: 2.46 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC/C(=C\c1ccccc1)/C(=O)N/N=C/c1ccc(c(c1)OC)O
  • InChi: 1S/C19H20N2O4/c1-25-18-12-15(7-8-17(18)23)13-20-21-19(24)16(9-10-22)11-14-5-3-2-4-6-14/h2-8,11-13,22-23H,9-10H2,1H3,(H,21,24)/b16-11+,20-13+
  • InChiKey: RKBLWHATUCKSIA-NWDFCGOISA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens glutaminase Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 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) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) prolyl oligopeptidase 0.0722 0.8598 1
Echinococcus multilocularis prolyl endopeptidase 0.0057 0.0265 0.0265
Plasmodium falciparum peptidase, putative 0.0057 0.0265 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0057 0.0265 0.0265
Trichomonas vaginalis set domain proteins, putative 0.0286 0.3136 0.8386
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0243 0.259 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0057 0.0265 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0243 0.259 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0243 0.259 1
Loa Loa (eye worm) hypothetical protein 0.0185 0.1873 0.2179
Plasmodium vivax hypothetical protein, conserved 0.0057 0.0265 1
Onchocerca volvulus 0.0286 0.3136 0.3647
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0057 0.0265 0.5
Mycobacterium ulcerans glutaminase 0.033 0.3688 1
Onchocerca volvulus Prolyl endopeptidase homolog 0.0057 0.0265 0.0308
Giardia lamblia Alanyl dipeptidyl peptidase 0.0057 0.0265 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0722 0.8598 0.8598
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0243 0.259 0.259
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0243 0.259 0.259
Loa Loa (eye worm) glutaminase 0.033 0.3688 0.429
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0243 0.259 1
Toxoplasma gondii prolyl endopeptidase 0.0057 0.0265 0.1023
Entamoeba histolytica hypothetical protein, conserved 0.0057 0.0265 0.5
Echinococcus granulosus prolyl endopeptidase 0.0057 0.0265 0.0265
Brugia malayi prolyl oligopeptidase family protein 0.0057 0.0265 0.0308
Brugia malayi hypothetical protein 0.0185 0.1873 0.2179
Loa Loa (eye worm) hypothetical protein 0.0057 0.0265 0.0308
Echinococcus granulosus geminin 0.0205 0.2114 0.2114
Trichomonas vaginalis glutaminase, putative 0.033 0.3688 1
Brugia malayi prolyl oligopeptidase family protein 0.0057 0.0265 0.0308
Brugia malayi prolyl oligopeptidase family protein 0.0057 0.0265 0.0308
Brugia malayi glutaminase DH11.1 0.033 0.3688 0.429
Toxoplasma gondii hypothetical protein 0.0057 0.0265 0.1023
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0057 0.0265 0.0265
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0057 0.0265 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0057 0.0265 0.000000081445
Brugia malayi prolyl oligopeptidase family protein 0.0722 0.8598 1
Mycobacterium tuberculosis Probable peptidase 0.0057 0.0265 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.0265 0.0308
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0243 0.259 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0243 0.259 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0057 0.0265 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0722 0.8598 0.8598
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0057 0.0265 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.27 0.3141
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0057 0.0265 0.1023
Trypanosoma cruzi hypothetical protein, conserved 0.0057 0.0265 0.000000081445
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0057 0.0265 0.5
Loa Loa (eye worm) hypothetical protein 0.0057 0.0265 0.0308
Echinococcus granulosus Dipeptidyl peptidase 9 0.0243 0.259 0.259
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Loa Loa (eye worm) glutaminase 2 0.033 0.3688 0.429
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0722 0.8598 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0057 0.0265 0.0308
Entamoeba histolytica prolyl oligopeptidase family protein 0.0057 0.0265 0.5
Echinococcus multilocularis geminin 0.0205 0.2114 0.2114
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0057 0.0265 0.0265
Echinococcus granulosus acylamino acid releasing enzyme 0.0057 0.0265 0.0265
Echinococcus multilocularis acylamino acid releasing enzyme 0.0057 0.0265 0.0265
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0057 0.0265 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0243 0.259 0.3013
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0722 0.8598 0.8598
Brugia malayi Pre-SET motif family protein 0.0251 0.27 0.3141
Schistosoma mansoni hypothetical protein 0.0205 0.2114 0.2114
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0057 0.0265 0.0265
Schistosoma mansoni glutaminase 0.033 0.3688 0.3688
Schistosoma mansoni hypothetical protein 0.0205 0.2114 0.2114

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) > 112.219 um PUBCHEM_BIOASSAY: Luminescence Biochemical Dose Response HTS to Identify Inhibitors of Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 1663 (Primary HTS), 1678 (Summary of Project)] ChEMBL. No reference
IC50 (functional) 35.72 uM PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.0065 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) 0.1 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.122 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) 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 (binding) = 11.2202 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) 11.2202 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 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) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of N370S glucocerebrosidase as a Potential Chaperone Treatment of Gaucher Disease. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1473, AID2293, AID2577, AID2578, AID2587, AID2588, AID2589, AID2590, AID2592, AID2593, AID2595, AID2596, AID2597, AID2613, AID2671, AID488845] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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