Detailed information for compound 1446168

Basic information

Technical information
  • TDR Targets ID: 1446168
  • Name: 5-(5-bromo-2-hydroxybenzoyl)-1-(3-methoxyprop yl)-2-oxopyridine-3-carbonitrile
  • MW: 391.216 | Formula: C17H15BrN2O4
  • H donors: 1 H acceptors: 4 LogP: 2.48 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCCn1cc(cc(c1=O)C#N)C(=O)c1cc(Br)ccc1O
  • InChi: 1S/C17H15BrN2O4/c1-24-6-2-5-20-10-12(7-11(9-19)17(20)23)16(22)14-8-13(18)3-4-15(14)21/h3-4,7-8,10,21H,2,5-6H2,1H3
  • InChiKey: VHVBFTVZEVVGBO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(5-bromo-2-hydroxy-benzoyl)-1-(3-methoxypropyl)-2-oxo-pyridine-3-carbonitrile
  • 5-[(5-bromo-2-hydroxyphenyl)-oxomethyl]-1-(3-methoxypropyl)-2-oxo-3-pyridinecarbonitrile
  • 5-(5-bromo-2-hydroxy-benzoyl)-2-keto-1-(3-methoxypropyl)nicotinonitrile
  • 5-(5-bromo-2-hydroxy-phenyl)carbonyl-1-(3-methoxypropyl)-2-oxo-pyridine-3-carbonitrile
  • T0516-7494
  • ZINC05863359
  • MLS000775634
  • SMR000370522

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 geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens glutaminase 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 Get druggable targets OG5_129245 All targets in OG5_129245
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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
Schistosoma mansoni glutaminase 0.033 0.0528 0.0528
Loa Loa (eye worm) leukotriene A4 hydrolase 0.2583 1 1
Brugia malayi hypothetical protein 0.1188 0.4133 1
Brugia malayi glutaminase DH11.1 0.033 0.0528 0.0494
Loa Loa (eye worm) glutaminase 0.033 0.0528 0.0194
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.2583 1 1
Echinococcus multilocularis leukotriene A 4 hydrolase 0.2583 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.034 0.034
Loa Loa (eye worm) glutaminase 2 0.033 0.0528 0.0194
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.034 0.034
Trichomonas vaginalis glutaminase, putative 0.033 0.0528 0.5
Mycobacterium ulcerans glutaminase 0.033 0.0528 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0045 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.5623 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.8199 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) 8.9125 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 9.285 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) 9.285 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) = 31.6228 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) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 67.4555 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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