Detailed information for compound 1380733

Basic information

Technical information
  • TDR Targets ID: 1380733
  • Name: N-(4-bromo-3-methylphenyl)-4-(5,7-dimethyl-1- oxo-2-phenylpyrrolo[3,4-d]pyridazin-6-yl)buta namide
  • MW: 493.396 | Formula: C25H25BrN4O2
  • H donors: 1 H acceptors: 2 LogP: 4.14 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1ccc(c(c1)C)Br)CCCn1c(C)c2c(c1C)cnn(c2=O)c1ccccc1
  • InChi: 1S/C25H25BrN4O2/c1-16-14-19(11-12-22(16)26)28-23(31)10-7-13-29-17(2)21-15-27-30(20-8-5-4-6-9-20)25(32)24(21)18(29)3/h4-6,8-9,11-12,14-15H,7,10,13H2,1-3H3,(H,28,31)
  • InChiKey: XHBKHVQZQAQLNK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(4-bromo-3-methyl-phenyl)-4-(5,7-dimethyl-1-oxo-2-phenyl-pyrrolo[3,4-d]pyridazin-6-yl)butanamide
  • N-(4-bromo-3-methylphenyl)-4-(5,7-dimethyl-1-oxo-2-phenyl-6-pyrrolo[3,4-d]pyridazinyl)butanamide
  • N-(4-bromo-3-methyl-phenyl)-4-(1-keto-5,7-dimethyl-2-phenyl-pyrrolo[3,4-d]pyridazin-6-yl)butyramide
  • C890-0906
  • NCGC00114287-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 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
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) transcription factor SMAD2 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
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0011 0.0015 0.0015
Schistosoma mansoni thyroid hormone receptor 0.0021 0.0138 0.0138
Schistosoma mansoni hypothetical protein 0.018 0.2065 0.2065
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0021 0.0138 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0138 0.0847
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0202 0.5
Brugia malayi hypothetical protein 0.0027 0.0202 0.1243
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0015 0.0091
Schistosoma mansoni steroid hormone receptor ad4bp 0.0021 0.0138 0.0138
Schistosoma mansoni hypothetical protein 0.0019 0.0108 0.0108
Loa Loa (eye worm) hypothetical protein 0.0021 0.0138 0.0847
Loa Loa (eye worm) hypothetical protein 0.0027 0.0202 0.1243
Brugia malayi Nuclear hormone receptor-like 1 0.0021 0.0138 0.0847
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0021 0.0138 0.0847
Onchocerca volvulus Bile acid receptor homolog 0.0021 0.0138 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0608 0.3735
Loa Loa (eye worm) hypothetical protein 0.0019 0.0108 0.0665
Loa Loa (eye worm) hypothetical protein 0.0011 0.0015 0.0091
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0108 0.1193 0.1193
Leishmania major hypothetical protein, conserved 0.0027 0.0202 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0108 0.0108
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0021 0.0138 0.0138
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0021 0.0138 0.0847
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0108 0.0665
Brugia malayi steroid hormone receptor 0.0021 0.0138 0.0847
Loa Loa (eye worm) hypothetical protein 0.0021 0.0138 0.0847
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0011 0.0015 0.0015
Onchocerca volvulus 0.0021 0.0138 1
Echinococcus granulosus geminin 0.018 0.2065 0.2065
Brugia malayi ecdysteroid receptor 0.0021 0.0138 0.0847
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0021 0.0138 0.0847
Brugia malayi hypothetical protein 0.0017 0.0087 0.0534
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0108 0.1193 0.7325
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0021 0.0138 0.0138
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0.0138 0.0847
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0021 0.0138 0.0138
Brugia malayi nuclear receptor RXR 0.0011 0.0015 0.0091
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0202 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0108 0.0108
Onchocerca volvulus Protein ultraspiracle homolog 0.0021 0.0138 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0021 0.0138 0.0138
Loa Loa (eye worm) hypothetical protein 0.0011 0.0015 0.0091
Schistosoma mansoni RAR-like nuclear receptor 0.0021 0.0138 0.0138
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0108 0.0665
Echinococcus multilocularis ecdysone induced protein 78C 0.0021 0.0138 0.0138
Loa Loa (eye worm) hypothetical protein 0.0021 0.0138 0.0847
Echinococcus multilocularis GPCR, family 2 0.0019 0.0108 0.0108
Loa Loa (eye worm) hypothetical protein 0.0041 0.0377 0.2314
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0021 0.0138 0.0847
Loa Loa (eye worm) hypothetical protein 0.0021 0.0138 0.0847
Loa Loa (eye worm) hypothetical protein 0.0011 0.0015 0.0091
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0108 0.0665
Echinococcus multilocularis FTZ F1 alpha 0.0108 0.1193 0.1193
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0021 0.0138 0.0138
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0021 0.0138 0.0138
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0021 0.0138 0.0138
Echinococcus multilocularis thyroid hormone receptor alpha 0.0021 0.0138 0.0138
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1628 1
Echinococcus multilocularis geminin 0.018 0.2065 0.2065
Brugia malayi Steroid receptor seven-up type 2 0.0021 0.0138 0.0847
Schistosoma mansoni nuclear hormone receptor 0.0021 0.0138 0.0138
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0202 0.5
Brugia malayi photoreceptor-specific nuclear receptor 0.0021 0.0138 0.0847
Loa Loa (eye worm) hypothetical protein 0.0011 0.0015 0.0091
Schistosoma mansoni hypothetical protein 0.0041 0.0377 0.0377
Loa Loa (eye worm) hypothetical protein 0.0021 0.0138 0.0847
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0021 0.0138 0.0847
Loa Loa (eye worm) hypothetical protein 0.006 0.0608 0.3735
Schistosoma mansoni coup transcription factor 0.0021 0.0138 0.0138
Schistosoma mansoni hypothetical protein 0.0019 0.0108 0.0108
Schistosoma mansoni retinoic acid receptor RXR 0.0021 0.0138 0.0138
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0021 0.0138 0.0847
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Schistosoma mansoni thyroid hormone receptor 0.0021 0.0138 0.0138
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0108 0.0108
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0608 0.3735
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0021 0.0138 0.0847
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0202 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0377 0.2314
Echinococcus granulosus GPCR family 2 0.0019 0.0108 0.0108
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0108 0.1193 0.7325
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0021 0.0138 0.0138
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0021 0.0138 0.0138
Loa Loa (eye worm) steroid hormone receptor 0.0021 0.0138 0.0847
Loa Loa (eye worm) hypothetical protein 0.0011 0.0015 0.0091
Loa Loa (eye worm) hypothetical protein 0.0108 0.1193 0.7325
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1628 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0021 0.0138 0.0847
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0021 0.0138 0.0847
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0608 0.3735
Schistosoma mansoni hypothetical protein 0.0019 0.0108 0.0108
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0021 0.0138 0.0138
Brugia malayi hypothetical protein 0.0011 0.0015 0.0091
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0011 0.0015 0.0015
Brugia malayi nuclear hormone receptor 0.0021 0.0138 0.0847
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0.0138 0.0847
Loa Loa (eye worm) hypothetical protein 0.0021 0.0138 0.0847
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0015 0.0091
Echinococcus granulosus FTZ F1 alpha 0.043 0.5104 0.5104
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0015 0.0015
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0021 0.0138 0.0847
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0202 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0021 0.0138 0.0847
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0202 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0021 0.0138 0.0847
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0012 0.0023 0.0023
Schistosoma mansoni hypothetical protein 0.018 0.2065 0.2065
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0012 0.0023 0.0023
Brugia malayi hypothetical protein 0.0011 0.0015 0.0091
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0021 0.0138 0.0138
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0021 0.0138 0.0138
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0021 0.0138 0.0138
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0108 0.1193 0.1193
Echinococcus granulosus ecdysone induced protein 78C 0.0021 0.0138 0.0138
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0021 0.0138 0.0138
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0011 0.0015 0.0091
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0202 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0108 0.0108
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0021 0.0138 0.0138
Brugia malayi nuclear receptor NHR-88 0.0021 0.0138 0.0847
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0021 0.0138 0.0847
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0108 0.1193 0.1193
Brugia malayi MH2 domain containing protein 0.0144 0.1628 1
Schistosoma mansoni hypothetical protein 0.0087 0.0932 0.0932
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0021 0.0138 0.0138
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0021 0.0138 0.0847
Schistosoma mansoni hypothetical protein 0.0012 0.0023 0.0023
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0021 0.0138 0.0847
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0021 0.0138 0.0847
Schistosoma mansoni hypothetical protein 0.0019 0.0108 0.0108

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 7.0795 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) = 11.2202 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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