Detailed information for compound 1290629

Basic information

Technical information
  • TDR Targets ID: 1290629
  • Name: N-(3-acetylphenyl)-2-(5,7-dimethyl-1-oxo-2-ph enylpyrrolo[3,4-d]pyridazin-6-yl)acetamide
  • MW: 414.456 | Formula: C24H22N4O3
  • H donors: 1 H acceptors: 3 LogP: 2.68 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cn1c(C)c2c(c1C)cnn(c2=O)c1ccccc1)Nc1cccc(c1)C(=O)C
  • InChi: 1S/C24H22N4O3/c1-15-21-13-25-28(20-10-5-4-6-11-20)24(31)23(21)16(2)27(15)14-22(30)26-19-9-7-8-18(12-19)17(3)29/h4-13H,14H2,1-3H3,(H,26,30)
  • InChiKey: CHMNMHFWNLSYOE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(3-acetylphenyl)-2-(5,7-dimethyl-1-oxo-2-phenyl-pyrrolo[3,4-d]pyridazin-6-yl)acetamide
  • N-(3-acetylphenyl)-2-(5,7-dimethyl-1-oxo-2-phenyl-6-pyrrolo[3,4-d]pyridazinyl)acetamide
  • N-(3-acetylphenyl)-2-(1-keto-5,7-dimethyl-2-phenyl-pyrrolo[3,4-d]pyridazin-6-yl)acetamide
  • 2-(5,7-dimethyl-1-oxo-2-phenyl-pyrrolo[3,4-d]pyridazin-6-yl)-N-(3-ethanoylphenyl)ethanamide
  • C890-0141
  • NCGC00114525-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.7622 0.756
Leishmania major hypothetical protein, conserved 0.0027 0.1066 0.5
Schistosoma mansoni hypothetical protein 0.0015 0.0255 0.0255
Echinococcus multilocularis GPCR, family 2 0.0015 0.0255 0.0255
Echinococcus granulosus histone acetyltransferase KAT2B 0.0146 0.9695 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.2678 0.2486
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.2678 0.2486
Brugia malayi MH2 domain containing protein 0.0117 0.7622 0.756
Loa Loa (eye worm) hypothetical protein 0.0033 0.1556 0.1336
Plasmodium falciparum histone acetyltransferase GCN5 0.004 0.2063 1
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.1556 0.1336
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0044 0.2329 1
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0044 0.2329 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0255 0.0263
Giardia lamblia Histone acetyltransferase GCN5 0.004 0.2063 0.5
Echinococcus granulosus GPCR family 2 0.0015 0.0255 0.0263
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0044 0.2329 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0255 0.0255
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.1066 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0255 0.0263
Entamoeba histolytica acetyltransferase, GNAT family 0.004 0.2063 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.1066 0.0832
Trichomonas vaginalis bromodomain-containing protein, putative 0.0044 0.2329 0.5
Echinococcus granulosus histone acetyltransferase KAT2B 0.0044 0.2329 0.2402
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0255 0.0255
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.2678 0.2486
Schistosoma mansoni hypothetical protein 0.0033 0.1556 0.1556
Brugia malayi hypothetical protein 0.0027 0.1066 0.0832
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0044 0.2329 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.1066 0.5
Schistosoma mansoni hypothetical protein 0.0015 0.0255 0.0255
Loa Loa (eye worm) hypothetical protein 0.0049 0.2678 0.2486
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.1066 0.5
Schistosoma mansoni hypothetical protein 0.0015 0.0255 0.0255
Brugia malayi hypothetical protein 0.0017 0.0381 0.0129
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.7622 0.756
Schistosoma mansoni hypothetical protein 0.0015 0.0255 0.0255

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 14.1254 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) 35.4813 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) = 56.2341 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

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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