Detailed information for compound 1485426

Basic information

Technical information
  • TDR Targets ID: 1485426
  • Name: MS-2554
  • MW: 402.285 | Formula: C19H20BrN3O2
  • H donors: 1 H acceptors: 2 LogP: 3.71 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1ccc(cc1)Cn1c(=O)[nH]c2c(c(=O)n1C(C)(C)C)cccc2
  • InChi: 1S/C19H20BrN3O2/c1-19(2,3)23-17(24)15-6-4-5-7-16(15)21-18(25)22(23)12-13-8-10-14(20)11-9-13/h4-11H,12H2,1-3H3,(H,21,25)
  • InChiKey: QOEQURFXYOKDPJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ZINC04108568
  • 3-(4-bromobenzyl)-4-(tert-butyl)-3,4-dihydro-1H-1,3,4-benzotriazepine-2,5-dione
  • MLS000541611
  • SMR000126468

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
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 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0011 0.0018
Onchocerca volvulus 0.0053 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0053 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1371 0.5879 0.5879
Toxoplasma gondii ion channel protein 0.0053 0 0.5
Trypanosoma cruzi ion transport protein, putative 0.0053 0 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0033 0.0033
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0033 0.0033
Schistosoma mansoni calcium-activated potassium channel 0.1031 0.4363 0.7421
Onchocerca volvulus 0.0053 0 0.5
Leishmania major calcium/potassium channel (CAKC), putative 0.0053 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0053 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0053 0 0.5
Mycobacterium ulcerans ion transport protein 0.0053 0 0.5
Mycobacterium tuberculosis Possible transmembrane cation transporter 0.0053 0 0.5
Onchocerca volvulus 0.0053 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0053 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0053 0 0.5
Schistosoma mansoni hypothetical protein 0.1371 0.5879 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0011 0.0018
Echinococcus multilocularis small conductance calcium activated potassium 0.1371 0.5879 1
Trypanosoma cruzi calcium-activated potassium channel, putative 0.0053 0 0.5
Trypanosoma brucei calcium-activated potassium channel, putative 0.0053 0 0.5
Echinococcus granulosus small conductance calcium activated potassium 0.1371 0.5879 1
Schistosoma mansoni calcium-activated potassium channel 0.1371 0.5879 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0011 0.0011
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0033 0.0033
Giardia lamblia Hypothetical protein 0.0053 0 0.5
Mycobacterium ulcerans transmembrane cation transporter 0.0053 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0287 0.1045 0.1045
Plasmodium falciparum potassium channel 0.0053 0 0.5
Onchocerca volvulus 0.0053 0 0.5
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.2295 1 1
Onchocerca volvulus 0.0053 0 0.5
Trypanosoma cruzi calcium-activated potassium channel, putative 0.0053 0 0.5
Onchocerca volvulus 0.0053 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0011 0.0018
Trypanosoma cruzi calcium/potassium channel (CAKC), putative 0.0053 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0053 0 0.5
Trypanosoma cruzi calcium/potassium channel (CAKC), putative 0.0053 0 0.5
Leishmania major potassium channel subunit-like protein 0.0053 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0543 0.2188 0.2188
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0011 0.0018
Plasmodium falciparum potassium channel 0.0053 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0053 0 0.5
Onchocerca volvulus 0.0053 0 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0033 0.0033
Plasmodium vivax potassium channel, putative 0.0053 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0011 0.0018
Leishmania major hypothetical protein, conserved 0.0053 0 0.5
Trypanosoma brucei calcium/potassium channel (CAKC), putative 0.0053 0 0.5
Trypanosoma cruzi ion transport protein, putative 0.0053 0 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0011 0.0011
Loa Loa (eye worm) hypothetical protein 0.0488 0.1939 0.1939
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0011 0.0018
Leishmania major hypothetical protein, conserved 0.0053 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0011 0.0018
Leishmania major ion transport protein-like protein 0.0053 0 0.5
Toxoplasma gondii ion channel protein 0.0053 0 0.5
Entamoeba histolytica calcium-gated potassium channel protein, putative 0.0053 0 0.5
Plasmodium vivax potassium channel, putative 0.0053 0 0.5
Onchocerca volvulus 0.0053 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 8.2753 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 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) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.