Detailed information for compound 1446829

Basic information

Technical information
  • TDR Targets ID: 1446829
  • Name: 4-(5,7-dimethyl-1-oxo-2-phenylpyrrolo[3,4-d]p yridazin-6-yl)-N-(2,4,6-trimethylphenyl)butan amide
  • MW: 442.553 | Formula: C27H30N4O2
  • H donors: 1 H acceptors: 2 LogP: 4.18 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc(C)c(c(c1)C)NC(=O)CCCn1c(C)c2c(c1C)cnn(c2=O)c1ccccc1
  • InChi: 1S/C27H30N4O2/c1-17-14-18(2)26(19(3)15-17)29-24(32)12-9-13-30-20(4)23-16-28-31(22-10-7-6-8-11-22)27(33)25(23)21(30)5/h6-8,10-11,14-16H,9,12-13H2,1-5H3,(H,29,32)
  • InChiKey: LFHALYAEYWIGTQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(5,7-dimethyl-1-oxo-2-phenyl-pyrrolo[3,4-d]pyridazin-6-yl)-N-(2,4,6-trimethylphenyl)butanamide
  • 4-(5,7-dimethyl-1-oxo-2-phenyl-6-pyrrolo[3,4-d]pyridazinyl)-N-(2,4,6-trimethylphenyl)butanamide
  • 4-(1-keto-5,7-dimethyl-2-phenyl-pyrrolo[3,4-d]pyridazin-6-yl)-N-(2,4,6-trimethylphenyl)butyramide
  • C890-0900
  • NCGC00114285-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor 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) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein 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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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
Loa Loa (eye worm) alpha amylase 0.009 0.0626 0.1508
Trichomonas vaginalis starch branching enzyme II, putative 0.0366 0.4149 0.3758
Entamoeba histolytica 1,4-alpha-glucan branching enzyme, putative 0.0366 0.4149 0.3758
Trichomonas vaginalis alpha-amylase, putative 0.0824 1 1
Toxoplasma gondii 1,4-alpha-glucan-branching enzyme 0.0366 0.4149 1
Trichomonas vaginalis alpha-amylase, putative 0.0824 1 1
Schistosoma mansoni alpha-amylase 0.009 0.0626 0.1508
Trichomonas vaginalis alpha-amylase, putative 0.0734 0.8849 0.8772
Mycobacterium tuberculosis 1,4-alpha-glucan branching enzyme GlgB (glycogen branching enzyme) 0.0366 0.4149 1
Schistosoma mansoni alpha-amylase 0.009 0.0626 0.1508
Chlamydia trachomatis 1,4-alpha-glucan branching enzyme 0.0366 0.4149 1
Loa Loa (eye worm) hypothetical protein 0.0366 0.4149 1
Entamoeba histolytica alpha-amylase family protein 0.0824 1 1
Echinococcus granulosus glucan 14 alpha branching enzyme 1 0.0366 0.4149 1
Brugia malayi MH2 domain containing protein 0.0144 0.1316 0.3172
Schistosoma mansoni alpha-amylase 0.009 0.0626 0.1508
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1316 0.3172
Echinococcus multilocularis glucan (1,4 alpha), branching enzyme 1 0.0366 0.4149 1
Brugia malayi Alpha amylase, catalytic domain containing protein 0.009 0.0626 0.1508
Mycobacterium ulcerans glycogen branching protein 0.0366 0.4149 1
Trichomonas vaginalis alpha-amylase, putative 0.0824 1 1
Loa Loa (eye worm) alpha amylase 0.009 0.0626 0.1508
Trichomonas vaginalis amylase, putative 0.0824 1 1
Toxoplasma gondii glycosyltransferase 0.0366 0.4149 1
Giardia lamblia 1,4-alpha-glucan branching enzyme 0.0366 0.4149 0.5
Brugia malayi Alpha amylase, catalytic domain containing protein 0.009 0.0626 0.1508
Brugia malayi 1,4-alpha-glucan branching enzyme 0.0366 0.4149 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1316 0.3172
Trichomonas vaginalis amylase, putative 0.0366 0.4149 0.3758
Schistosoma mansoni alpha-amylase 0.009 0.0626 0.1508
Toxoplasma gondii alpha amylase, catalytic domain-containing protein 0.0366 0.4149 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0243 0.0586
Mycobacterium leprae Putative uncharacterized protein ML2045 0.009 0.0626 0.5
Trichomonas vaginalis amylase, putative 0.0824 1 1
Schistosoma mansoni starch branching enzyme II 0.0366 0.4149 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0243 0.0586
Schistosoma mansoni alpha-amylase 0.009 0.0626 0.1508
Entamoeba histolytica 1,4-alpha-glucan branching enzyme, putative 0.0366 0.4149 0.3758
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0243 0.0586
Schistosoma mansoni hypothetical protein 0.009 0.0626 0.1508
Trichomonas vaginalis alpha-amylase, putative 0.0824 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0243 0.0586

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 4.4668 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) 19.9526 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 28.1838 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 56.2341 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 79.4328 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

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.

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