Detailed information for compound 1323752

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 356.305 | Formula: C18H13FN2O5
  • H donors: 1 H acceptors: 4 LogP: 2.06 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1[nH]c(=O)c2c(c1=O)cccc2)OCC(=O)c1ccc(cc1)F
  • InChi: 1S/C18H13FN2O5/c19-12-7-5-11(6-8-12)15(22)10-26-16(23)9-21-18(25)14-4-2-1-3-13(14)17(24)20-21/h1-8H,9-10H2,(H,20,24)
  • InChiKey: UTRSSLBRDGTRJW-UHFFFAOYSA-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
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.0357 0.3605 0.5
Loa Loa (eye worm) hypothetical protein 0.0102 0.0645 0.1241
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.0357 0.3605 1
Entamoeba histolytica fatty acid elongase, putative 0.0046 0 0.5
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0133 0.101 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.0357 0.3605 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0397 0.4067 1
Brugia malayi prolyl oligopeptidase family protein 0.0133 0.101 0.0864
Loa Loa (eye worm) prolyl oligopeptidase 0.0397 0.4067 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0397 0.4067 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0357 0.3605 0.5
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.0357 0.3605 0.5
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0133 0.101 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0133 0.101 0.5
Schistosoma mansoni hypothetical protein 0.0205 0.1837 0.2703
Brugia malayi prolyl oligopeptidase family protein 0.0397 0.4067 0.397
Entamoeba histolytica fatty acid elongase, putative 0.0046 0 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0397 0.4067 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.0357 0.3605 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0046 0 0.5
Echinococcus multilocularis geminin 0.0205 0.1837 0.2703
Entamoeba histolytica fatty acid elongase, putative 0.0046 0 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.0357 0.3605 0.5
Brugia malayi hypothetical protein 0.0102 0.0645 0.0493
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0133 0.101 0.5
Chlamydia trachomatis oxoacyl-ACP synthase III 0.0357 0.3605 0.5
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0133 0.101 0.5
Entamoeba histolytica fatty acid elongase, putative 0.0046 0 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0133 0.101 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0397 0.4067 0.5
Echinococcus granulosus geminin 0.0205 0.1837 0.2703
Loa Loa (eye worm) hypothetical protein 0.0384 0.3923 0.9631
Schistosoma mansoni hypothetical protein 0.0205 0.1837 0.2703

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.8356 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) 2.0787 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) 3.5481 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.9811 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
Potency (functional) 7.3753 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) 22.3872 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) 63.0957 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) 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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