Detailed information for compound 829426

Basic information

Technical information
  • TDR Targets ID: 829426
  • Name: 2-[5,7-dimethyl-6-[(4-methylphenyl)methyl]-1- oxopyrrolo[3,4-d]pyridazin-2-yl]-N-methylacet amide
  • MW: 338.404 | Formula: C19H22N4O2
  • H donors: 1 H acceptors: 2 LogP: 1.73 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)Cn1ncc2c(c1=O)c(C)n(c2C)Cc1ccc(cc1)C
  • InChi: 1S/C19H22N4O2/c1-12-5-7-15(8-6-12)10-22-13(2)16-9-21-23(11-17(24)20-4)19(25)18(16)14(22)3/h5-9H,10-11H2,1-4H3,(H,20,24)
  • InChiKey: DKWMKRGRXDXHFF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[5,7-dimethyl-6-[(4-methylphenyl)methyl]-1-oxo-pyrrolo[3,4-d]pyridazin-2-yl]-N-methyl-acetamide
  • 2-[5,7-dimethyl-6-[(4-methylphenyl)methyl]-1-oxo-2-pyrrolo[3,4-d]pyridazinyl]-N-methylacetamide
  • 2-[1-keto-5,7-dimethyl-6-(4-methylbenzyl)pyrrolo[3,4-d]pyridazin-2-yl]-N-methyl-acetamide
  • 2-[5,7-dimethyl-6-[(4-methylphenyl)methyl]-1-oxo-pyrrolo[3,4-d]pyridazin-2-yl]-N-methyl-ethanamide
  • 2-[5,7-dimethyl-6-(4-methylbenzyl)-1-oxo-1,6-dihydro-2H-pyrrolo[3,4-d]pyridazin-2-yl]-N-methylacetamide
  • MLS000094023
  • SMR000029638
  • IDI1_006323
  • ChemDiv2_007608

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Schistosoma mansoni Tr4/Tr2 (homologue) 0.015 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.015 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0079 0.4214 0.4214
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0071 0.352 0.352
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.015 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.352 0.352
Loa Loa (eye worm) hypothetical protein 0.0079 0.4214 0.4214
Schistosoma mansoni voltage-gated potassium channel 0.0078 0.4157 0.4157
Schistosoma mansoni coup transcription factor 0.015 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.284 0.284
Brugia malayi orphan nuclear receptor NR2E1 0.0071 0.352 0.352
Loa Loa (eye worm) DR-78 0.0071 0.352 0.352
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0071 0.352 0.352
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.015 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0067 0.323 0.5
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0079 0.4214 0.4214
Loa Loa (eye worm) hypothetical protein 0.0071 0.352 0.352
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.015 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.015 1 1
Brugia malayi conserved hypotetical protein 0.0071 0.352 0.352
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.015 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.015 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.015 1 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0071 0.352 0.352
Brugia malayi nuclear hormone receptor family member odr-7 0.0071 0.352 0.352
Brugia malayi nuclear hormone receptor 0.0071 0.352 0.352
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0071 0.352 0.352
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.4214 0.4214
Brugia malayi hypothetical protein 0.0079 0.4214 0.4214
Onchocerca volvulus Protein ultraspiracle homolog 0.015 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.015 1 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0071 0.352 0.352
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Schistosoma mansoni nuclear hormone receptor 0.0071 0.352 0.352
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.015 1 1
Echinococcus multilocularis FTZ F1 alpha 0.015 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.015 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.352 0.352
Echinococcus multilocularis nuclear receptor nhr 48 0.0071 0.352 0.352
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.015 1 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0071 0.352 0.352
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0072 0.3617 0.3617
Brugia malayi hypothetical protein 0.0079 0.4214 0.4214
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.015 1 1
Brugia malayi hypothetical protein 0.0071 0.352 0.352
Echinococcus granulosus Nuclear hormone receptor HR96 0.0071 0.352 0.352
Schistosoma mansoni nuclear hormone receptor 0.0071 0.352 0.352
Brugia malayi Nuclear hormone receptor E75 0.0071 0.352 0.352
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0079 0.4214 0.4214
Brugia malayi Steroid receptor seven-up type 2 0.015 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.352 0.352
Loa Loa (eye worm) hypothetical protein 0.0071 0.352 0.352
Loa Loa (eye worm) hypothetical protein 0.0071 0.352 0.352
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.015 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.015 1 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0071 0.352 0.352
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0071 0.352 0.352
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0071 0.352 0.352
Brugia malayi hypothetical protein 0.0071 0.352 0.352
Loa Loa (eye worm) hypothetical protein 0.0071 0.352 0.352
Loa Loa (eye worm) nuclear hormone receptor 0.0071 0.352 0.352
Schistosoma mansoni nuclear receptor 0.0071 0.352 0.352
Onchocerca volvulus Bile acid receptor homolog 0.015 1 1
Onchocerca volvulus 0.0071 0.352 0.352
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Schistosoma mansoni thyroid hormone receptor 0.015 1 1
Schistosoma mansoni nuclear hormone receptor 0.015 1 1
Brugia malayi nuclear receptor NHR-67 0.0071 0.352 0.352
Schistosoma mansoni nuclear receptor nhr-48 0.0071 0.352 0.352
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.015 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.015 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.015 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0067 0.323 0.5
Onchocerca volvulus 0.015 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0072 0.3617 0.3617
Brugia malayi Nuclear hormone receptor family member nhr-19 0.015 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.015 1 1
Loa Loa (eye worm) nuclear receptor NHR-67 0.0071 0.352 0.352
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.015 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0071 0.352 0.352
Echinococcus granulosus Nuclear hormone receptor HR96 0.0071 0.352 0.352
Brugia malayi Nuclear hormone receptor family member nhr-49 0.015 1 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0071 0.352 0.352
Brugia malayi Nuclear hormone receptor family member nhr-25 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.4214 0.4214
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0072 0.3617 0.3617
Schistosoma mansoni RAR-like nuclear receptor 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Loa Loa (eye worm) steroid hormone receptor 0.015 1 1
Schistosoma mansoni nuclear receptor 0.0071 0.352 0.352
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.015 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.352 0.352
Schistosoma mansoni steroid hormone receptor ad4bp 0.015 1 1
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0071 0.352 0.352
Loa Loa (eye worm) hypothetical protein 0.0079 0.4214 0.4214
Brugia malayi Nuclear hormone receptor E75 0.0071 0.352 0.352
Echinococcus granulosus ecdysone induced protein 78C 0.015 1 1
Echinococcus granulosus FTZ F1 alpha 0.015 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0079 0.4214 0.4214
Echinococcus multilocularis thyroid hormone receptor alpha 0.015 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.015 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.015 1 1
Brugia malayi nuclear receptor NHR-88 0.015 1 1
Onchocerca volvulus 0.0071 0.352 0.352
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.015 1 1
Brugia malayi steroid hormone receptor 0.015 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0079 0.4214 0.4214
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0079 0.4214 0.4214
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0071 0.352 0.352
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0072 0.3617 0.3617
Schistosoma mansoni thyroid hormone receptor 0.015 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.015 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.015 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.015 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.015 1 1
Brugia malayi ecdysone receptor 0.0071 0.352 0.352
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.352 0.352
Echinococcus granulosus nuclear receptor nhr 48 0.0071 0.352 0.352
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0071 0.352 0.352
Brugia malayi Nuclear hormone receptor-like 1 0.0079 0.4214 0.4214
Loa Loa (eye worm) hypothetical protein 0.0071 0.352 0.352
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0071 0.352 0.352
Loa Loa (eye worm) hypothetical protein 0.0071 0.352 0.352
Brugia malayi nuclear receptor NHR-88 0.0071 0.352 0.352
Schistosoma mansoni voltage-gated potassium channel 0.0078 0.4157 0.4157
Brugia malayi Nuclear hormone receptor family member nhr-40 0.015 1 1
Brugia malayi tailless protein 0.0071 0.352 0.352
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.352 0.352
Brugia malayi nuclear receptor RXR 0.0079 0.4214 0.4214
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.015 1 1
Brugia malayi nuclear receptor RXR 0.0071 0.352 0.352
Schistosoma mansoni zinc finger protein 0.0071 0.352 0.352
Brugia malayi nuclear hormone receptor 0.015 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.015 1 1
Loa Loa (eye worm) hypothetical protein 0.0079 0.4214 0.4214
Loa Loa (eye worm) hypothetical protein 0.0071 0.352 0.352

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.6891 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

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.

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