Detailed information for compound 1256124

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 458.328 | Formula: C20H16BrN3O3S
  • H donors: 2 H acceptors: 4 LogP: 4.1 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/C(=C(\COC(=O)CSc1ccc(cc1C)Br)/O)/c1nc2c([nH]1)cccc2
  • InChi: 1S/C20H16BrN3O3S/c1-12-8-13(21)6-7-18(12)28-11-19(26)27-10-17(25)14(9-22)20-23-15-4-2-3-5-16(15)24-20/h2-8,25H,10-11H2,1H3,(H,23,24)/b17-14-
  • InChiKey: KLQMOTDOHCDICI-VKAVYKQESA-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 SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens alkaline phosphatase, intestinal Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Schistosoma japonicum Alkaline phosphatase, tissue-nonspecific isozyme precursor, putative Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus granulosus alkaline phosphatase intestinal gene 2 Get druggable targets OG5_126976 All targets in OG5_126976
Schistosoma mansoni alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus multilocularis alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis intestinal type alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Candida albicans vacuolar alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 Get druggable targets OG5_126976 All targets in OG5_126976
Candida albicans alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Candida albicans alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus multilocularis intestinal type alkaline phosphatase 1 Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus granulosus intestinal type alkaline phosphatase 1 Get druggable targets OG5_126976 All targets in OG5_126976
Schistosoma mansoni hypothetical protein Get druggable targets OG5_126976 All targets in OG5_126976
Schistosoma japonicum ko:K01077 alkaline phosphatase [EC3.1.3.1], putative Get druggable targets OG5_126976 All targets in OG5_126976
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Candida albicans vacuolar alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus granulosus alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus intestinal type alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.053 0.0486
Schistosoma mansoni alkaline phosphatase 0.0196 0.0752 0.0667
Echinococcus granulosus fructose 16 bisphosphatase 1 0.237 1 1
Trypanosoma brucei sedoheptulose-1,7-bisphosphatase 0.0881 0.3666 0.3637
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0046 0.5
Trypanosoma brucei fructose-1,6-bisphosphatase 0.237 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0046 0.5
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.237 1 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0173 0.0127
Schistosoma mansoni fructose-16-bisphosphatase-related 0.237 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0173 0.0173
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0173 0.0173
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0881 0.3666 0.3637
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0046 0.5
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.237 1 1
Brugia malayi hypothetical protein 0.003 0.0046 0.0046
Schistosoma mansoni hypothetical protein 0.0102 0.0351 0.0261
Leishmania major 0.237 1 1
Toxoplasma gondii sedoheptulose-1,7-bisphosphatase 0.0881 0.3666 0.3637
Toxoplasma gondii fructose-bisphospatase I 0.0881 0.3666 0.3637
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.053 0.0486
Trypanosoma cruzi sedoheptulose-1,7-bisphosphatase, putative 0.0881 0.3666 0.3637
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0173 0.0127
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.237 1 1
Toxoplasma gondii fructose-bisphospatase II 0.237 1 1
Brugia malayi MH2 domain containing protein 0.0144 0.053 0.053
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0091 0.0091
Schistosoma mansoni alkaline phosphatase 0.0196 0.0752 0.0667
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.237 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.0091 0.0046

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 13.4 uM PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571] ChEMBL. No reference
EC50 (functional) = 24.1 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Tissue Nonspecific Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571] ChEMBL. No reference
EC50 (functional) = 25.5 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571] ChEMBL. No reference
EC50 (functional) 27.5 uM PUBCHEM_BIOASSAY: Dose Response concentration confirmation of uHTS hits from a small molecule activators of human intestinal alkaline phosphatase via a luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571] ChEMBL. No reference
IC50 (functional) > 20 uM PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD2 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1848, AID1849, AID1852, AID2469, AID2475, AID2799, AID2800] ChEMBL. No reference
IC50 (functional) > 20 uM PUBCHEM_BIOASSAY: SAR analysis of compounds that inhibit NOD1 revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1575, AID1578, AID2335, AID2466, AID2469, AID2505, AID2798, AID2800] ChEMBL. No reference
IC50 (functional) > 20 uM PUBCHEM_BIOASSAY: SAR analysis of inhibitors of TNFa specific NF-kB induction revised. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1566, AID1575, AID1578, AID1579, AID1852, AID2469, AID2483, AID2485, AID2800, AID2801] ChEMBL. No reference
IC50 (functional) > 100 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS inhibitors of Human Intestinal Alkaline Phosphatase using Mouse Intestinal Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2544, AID2574] ChEMBL. No reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (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) 25.1189 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for inhibitors of Vif-A3F interactions: Cherry picks. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for inhibitors of Vif-A3G interactions: Cherry picks. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for inhibitors of Vif-A3G interactions: Cherry picks counterscreen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 50.1187 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) 50.1187 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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