Detailed information for compound 1356157

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 326.576 | Formula: C12H9BrClN3O
  • H donors: 2 H acceptors: 2 LogP: 2.73 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(cc1Cl)Br)Nc1ccncc1
  • InChi: 1S/C12H9BrClN3O/c13-8-1-2-11(10(14)7-8)17-12(18)16-9-3-5-15-6-4-9/h1-7H,(H2,15,16,17,18)
  • InChiKey: JXPZTYGADJOYTJ-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
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens SMAD family member 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) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0148 0.2129 0.2129
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0148 0.2129 1
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0148 0.2129 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.5004 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0148 0.2129 1
Trypanosoma cruzi Aminopeptidase M1, putative 0.0148 0.2129 1
Trypanosoma brucei Aminopeptidase M1, putative 0.0148 0.2129 1
Entamoeba histolytica aminopeptidase, putative 0.0148 0.2129 0.5
Brugia malayi hypothetical protein 0.0148 0.2129 0.2129
Toxoplasma gondii aminopeptidase N, putative 0.0052 0 0.5
Mycobacterium ulcerans aminopeptidase N PepN 0.0148 0.2129 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0096 0.0975 0.0975
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0148 0.2129 1
Toxoplasma gondii aminopeptidase N protein 0.0052 0 0.5
Trypanosoma cruzi aminopeptidase, putative 0.0148 0.2129 1
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0148 0.2129 1
Schistosoma mansoni family M1 non-peptidase homologue (M01 family) 0.0096 0.0975 0.4578
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0148 0.2129 0.2129
Brugia malayi MH2 domain containing protein 0.0144 0.2042 0.2042
Loa Loa (eye worm) peptidase family M1 containing protein 0.0407 0.7871 0.8898
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0052 0 0.5
Toxoplasma gondii aminopeptidase n, putative 0.0052 0 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0148 0.2129 0.2129
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0148 0.2129 0.2129
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0052 0 0.5
Onchocerca volvulus 0.0148 0.2129 0.2129
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2042 0.2308
Trypanosoma brucei Aminopeptidase M1, putative 0.0148 0.2129 1
Onchocerca volvulus 0.0503 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2042 0.2308
Echinococcus multilocularis aminopeptidase N 0.0503 1 1
Trypanosoma cruzi metallo-peptidase, Clan MA(E) Family M1 0.0096 0.0975 0.4578
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0148 0.2129 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0148 0.2129 0.2129
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0148 0.2129 0.2129
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0052 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0096 0.0975 0.1102
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0148 0.2129 0.2129
Brugia malayi Peptidase family M1 containing protein 0.0148 0.2129 0.2129
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0148 0.2129 0.2129
Echinococcus granulosus aminopeptidase N 0.0503 1 1
Loa Loa (eye worm) hypothetical protein 0.0355 0.6717 0.7593
Loa Loa (eye worm) hypothetical protein 0.0451 0.8846 1
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0052 0 0.5
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0148 0.2129 1
Loa Loa (eye worm) aminopeptidase N 0.0148 0.2129 0.2407
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0148 0.2129 0.2129
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0148 0.2129 0.2129
Loa Loa (eye worm) hypothetical protein 0.0096 0.0975 0.1102
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0148 0.2129 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1 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) 4.1475 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) 5.6234 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) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 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) 35.4813 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 79.4328 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 100 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

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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