Detailed information for compound 1276038

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 466.349 | Formula: C19H20BrN3O4S
  • H donors: 1 H acceptors: 4 LogP: 1.87 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C(=O)N1CCN(CC1)C(=O)C
  • InChi: 1S/C19H20BrN3O4S/c1-14(24)22-9-11-23(12-10-22)19(25)15-3-2-4-17(13-15)21-28(26,27)18-7-5-16(20)6-8-18/h2-8,13,21H,9-12H2,1H3
  • InChiKey: IJLGFYBFRPKELA-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
Human immunodeficiency virus 1 Aberrant vpr protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus multilocularis glycogen phosphorylase 0.0111 0.4026 0.3906
Onchocerca volvulus Glycogen phosphorylase homolog 0.0111 0.4026 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0111 0.4026 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0051 0.0196 0.0196
Schistosoma mansoni glycogen phosphorylase 0.0111 0.4026 0.4026
Echinococcus multilocularis Glycosyl transferase, family 35 0.0111 0.4026 0.3906
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0778 0.152
Entamoeba histolytica glycogen phosphorylase, putative 0.0111 0.4026 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0051 0.0196 0.0196
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0051 0.0196 0.0196
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0051 0.0196 0.0196
Loa Loa (eye worm) glycogen phosphorylase 0.0111 0.4026 1
Schistosoma mansoni RAR-like nuclear receptor 0.0051 0.0196 0.0196
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0051 0.0196 0.0196
Echinococcus granulosus glycogen phosphorylase 0.0111 0.4026 0.3906
Schistosoma mansoni coup transcription factor 0.0051 0.0196 0.0196
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0051 0.0196 0.0196
Schistosoma mansoni thyroid hormone receptor 0.0051 0.0196 0.0196
Schistosoma mansoni nuclear hormone receptor 0.0051 0.0196 0.0196
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0778 0.152
Schistosoma mansoni thyroid hormone receptor 0.0051 0.0196 0.0196
Echinococcus multilocularis glycogen phosphorylase 0.0111 0.4026 0.3906
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0778 0.152
Echinococcus granulosus Glycosyl transferase family 35 0.0111 0.4026 0.3906
Loa Loa (eye worm) hypothetical protein 0.006 0.0778 0.152
Schistosoma mansoni hypothetical protein 0.0205 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0051 0.0196 0.0196
Echinococcus multilocularis geminin 0.0205 1 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.0111 0.4026 0.5
Echinococcus granulosus glycogen phosphorylase 0.0111 0.4026 0.3906
Brugia malayi carbohydrate phosphorylase 0.0111 0.4026 1
Entamoeba histolytica glycogen phosphorylase, putative 0.0111 0.4026 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Giardia lamblia Glycogen phosphorylase 0.0111 0.4026 0.5
Schistosoma mansoni glycogen phosphorylase 0.0111 0.4026 0.4026
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0048 0 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0051 0.0196 0.0196
Chlamydia trachomatis glycogen phosphorylase 0.0111 0.4026 0.5
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0048 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.6109 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) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 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) 20.7865 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) = 35.4813 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) 89.1251 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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