Detailed information for compound 1435850

Basic information

Technical information
  • TDR Targets ID: 1435850
  • Name: (3-amino-1,2,4-triazol-4-yl)-(5-bromo-2-chlor ophenyl)methanone
  • MW: 301.527 | Formula: C9H6BrClN4O
  • H donors: 1 H acceptors: 3 LogP: 2.49 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(c(c1)C(=O)n1cnnc1N)Cl
  • InChi: 1S/C9H6BrClN4O/c10-5-1-2-7(11)6(3-5)8(16)15-4-13-14-9(15)12/h1-4H,(H2,12,14)
  • InChiKey: SJQJDIGMZKYYOR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3-amino-1,2,4-triazol-4-yl)-(5-bromo-2-chloro-phenyl)methanone
  • ZINC00616120
  • STK228919
  • 4-(5-bromo-2-chlorobenzoyl)-4H-1,2,4-triazol-3-amine
  • MLS000064276
  • SMR000076342

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens parathyroid hormone 1 receptor Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0019 0.0067 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0033 0.2269 0.2269
Schistosoma mansoni glutamate receptor NMDA 0.0028 0.1406 0.3859
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0019 0.0067 0.5
Schistosoma mansoni glutamate receptor AMPA 0.0028 0.1406 0.3859
Echinococcus granulosus glutamate NMDA receptor subunit 0.0028 0.1406 0.1406
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.6784 0.7485
Echinococcus multilocularis glutamate receptor 2 0.0079 0.9926 0.9926
Loa Loa (eye worm) hypothetical protein 0.0046 0.4517 0.4984
Schistosoma mansoni ATP-binding cassette transporter 0.0028 0.1406 0.3859
Brugia malayi Glutamate receptor 2 precursor 0.0074 0.9063 1
Schistosoma mansoni hypothetical protein 0.0041 0.3644 1
Loa Loa (eye worm) hypothetical protein 0.006 0.6784 0.7485
Toxoplasma gondii cytochrome p450 superfamily protein 0.0019 0.0067 0.5
Echinococcus granulosus glutamate receptor subunit protein glur 0.0057 0.6199 0.6199
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0019 0.0067 0.5
Brugia malayi Cytochrome P450 family protein 0.0029 0.1654 0.1825
Mycobacterium leprae Conserved hypothetical protein 0.0019 0.0067 0.5
Loa Loa (eye worm) glutamate receptor 2 0.0028 0.1406 0.1552
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0019 0.0067 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0019 0.0067 0.5
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0019 0.0067 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0033 0.2269 0.2269
Loa Loa (eye worm) hypothetical protein 0.0046 0.4517 0.4984
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0033 0.2269 0.2269
Leishmania major calcium channel protein, putative,ion transporter, putative 0.008 1 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.1654 0.1825
Brugia malayi Cytochrome P450 family protein 0.0019 0.0067 0.0074
Echinococcus granulosus glutamate receptor 2 0.0079 0.9926 0.9926
Trypanosoma brucei cytochrome P450, putative 0.0029 0.1654 1
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0033 0.2269 0.2269
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0019 0.0067 0.5
Schistosoma mansoni glutamate receptor NMDA 0.0033 0.2269 0.6226
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0019 0.0067 0.5
Loa Loa (eye worm) glutamate receptor 1 0.0074 0.9063 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0061 0.6982 0.7704
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0028 0.1406 0.1406
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.6784 0.7485
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.3644 0.4021
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.008 1 1
Schistosoma mansoni glutamate receptor kainate 0.0028 0.1406 0.3859
Brugia malayi Glutamate receptor 1 precursor 0.0074 0.9063 1
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0079 0.9926 0.9926
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0019 0.0067 0.5
Echinococcus multilocularis 0.0019 0.0067 0.0067
Schistosoma mansoni cytochrome P450 0.0019 0.0067 0.0183
Echinococcus multilocularis glutamate receptor 2 0.0069 0.8243 0.8243
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0033 0.2269 0.2269
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0019 0.0067 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0019 0.0067 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0033 0.2269 0.2269
Mycobacterium leprae putative cytochrome p450 0.0019 0.0067 0.5
Echinococcus granulosus glutamate receptor 1 0.0046 0.4517 0.4517
Brugia malayi Cytochrome P450 family protein 0.0061 0.6982 0.7704
Echinococcus granulosus cytochrome P450 2K1 0.0019 0.0067 0.0067
Leishmania major cytochrome p450-like protein 0.0029 0.1654 0.1598
Brugia malayi cytochrome P450 0.0019 0.0067 0.0074
Schistosoma mansoni glutamate receptor kainate 0.0028 0.1406 0.3859
Loa Loa (eye worm) hypothetical protein 0.0041 0.3644 0.4021
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0019 0.0067 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0019 0.0067 0.5
Echinococcus multilocularis sodium channel protein 0.008 1 1
Brugia malayi Cytochrome P450 family protein 0.0029 0.1654 0.1825
Schistosoma mansoni hypothetical protein 0.0019 0.0067 0.0183
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0019 0.0067 0.5
Schistosoma mansoni glutamate receptor kainate 0.0028 0.1406 0.3859
Trypanosoma cruzi cytochrome P450, putative 0.0029 0.1654 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.1654 0.1825
Echinococcus granulosus glutamate receptor 4 0.0046 0.4517 0.4517
Loa Loa (eye worm) cytochrome P450 0.0019 0.0067 0.0074
Echinococcus multilocularis glutamate receptor subunit protein glur 0.0057 0.6199 0.6199
Loa Loa (eye worm) hypothetical protein 0.0046 0.4517 0.4984
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0019 0.0067 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0019 0.0067 0.5
Echinococcus multilocularis glutamate receptor 2 0.0074 0.9063 0.9063
Echinococcus multilocularis glutamate receptor 4 0.0046 0.4517 0.4517
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0029 0.1654 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.6784 0.7485
Loa Loa (eye worm) CYP4Cod1 0.0029 0.1654 0.1825
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0019 0.0067 0.5
Echinococcus granulosus glutamate receptor 2 0.0069 0.8243 0.8243
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0019 0.0067 0.5
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0019 0.0067 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0029 0.1654 1
Schistosoma mansoni glutamate receptor AMPA 0.0028 0.1406 0.3859
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0079 0.9926 0.9926
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0019 0.0067 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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) 63.0957 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (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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