Detailed information for compound 1389205

Basic information

Technical information
  • TDR Targets ID: 1389205
  • Name: 4-(5,7-dimethyl-1-oxo-2-phenylpyrrolo[3,4-d]p yridazin-6-yl)-N-(2-ethyl-6-methylphenyl)buta namide
  • MW: 442.553 | Formula: C27H30N4O2
  • H donors: 1 H acceptors: 2 LogP: 4.25 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cccc(c1NC(=O)CCCn1c(C)c2c(c1C)cnn(c2=O)c1ccccc1)C
  • InChi: 1S/C27H30N4O2/c1-5-21-12-9-11-18(2)26(21)29-24(32)15-10-16-30-19(3)23-17-28-31(22-13-7-6-8-14-22)27(33)25(23)20(30)4/h6-9,11-14,17H,5,10,15-16H2,1-4H3,(H,29,32)
  • InChiKey: GPPLOKCOURTIFU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(5,7-dimethyl-1-oxo-2-phenyl-pyrrolo[3,4-d]pyridazin-6-yl)-N-(2-ethyl-6-methyl-phenyl)butanamide
  • 4-(5,7-dimethyl-1-oxo-2-phenyl-6-pyrrolo[3,4-d]pyridazinyl)-N-(2-ethyl-6-methylphenyl)butanamide
  • N-(2-ethyl-6-methyl-phenyl)-4-(1-keto-5,7-dimethyl-2-phenyl-pyrrolo[3,4-d]pyridazin-6-yl)butyramide
  • C890-0907
  • NCGC00114289-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor 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
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
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.011 0.0059 1
Onchocerca volvulus 0.0445 0.3981 0.3981
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.011 0.0059 1
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.011 0.0059 1
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.011 0.0059 1
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.011 0.0059 1
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.011 0.0059 1
Plasmodium vivax stearoyl-CoA desaturase (acyl-CoA desaturase, faty acid desaturase), putative 0.0854 0.8774 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.011 0.0059 1
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.011 0.0059 1
Trypanosoma cruzi fatty acid desaturase, putative 0.0959 1 1
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.011 0.0059 0.0668
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.011 0.0059 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.011 0.0059 1
Leishmania major cytochrome p450-like protein 0.018 0.088 0.088
Loa Loa (eye worm) cytochrome P450 family protein 0.018 0.088 0.1003
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.011 0.0059 1
Brugia malayi Cytochrome P450 family protein 0.011 0.0059 0.0067
Loa Loa (eye worm) cytochrome P450 family protein 0.018 0.088 0.1003
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.011 0.0059 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.011 0.0059 1
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.011 0.0059 0.0668
Trypanosoma cruzi cytochrome P450, putative 0.018 0.088 0.088
Loa Loa (eye worm) acyl-CoA desaturase 0.0854 0.8774 1
Brugia malayi Cytochrome P450 family protein 0.018 0.088 0.1003
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.011 0.0059 0.0668
Schistosoma mansoni hypothetical protein 0.011 0.0059 1
Echinococcus multilocularis 0.011 0.0059 1
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.011 0.0059 1
Toxoplasma gondii cytochrome p450 superfamily protein 0.011 0.0059 1
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.011 0.0059 0.0668
Leishmania major lanosterol 14-alpha-demethylase, putative 0.011 0.0059 0.0059
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.011 0.0059 0.0059
Loa Loa (eye worm) hypothetical protein 0.0445 0.3981 0.4537
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.011 0.0059 1
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.011 0.0059 0.0668
Mycobacterium leprae putative cytochrome p450 0.011 0.0059 0.5
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.011 0.0059 0.0668
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.011 0.0059 0.0059
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.018 0.088 1
Brugia malayi hypothetical protein 0.0445 0.3981 0.4537
Plasmodium falciparum stearoyl-CoA desaturase 0.0854 0.8774 0.5
Loa Loa (eye worm) hypothetical protein 0.0445 0.3981 0.4537
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.011 0.0059 0.0668
Brugia malayi Cytochrome P450 family protein 0.0377 0.3186 0.3631
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.011 0.0059 0.0668
Trypanosoma brucei fatty acid desaturase, putative 0.0959 1 1
Brugia malayi cytochrome P450 0.011 0.0059 0.0067
Brugia malayi acyl-CoA desaturase 0.0854 0.8774 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.011 0.0059 1
Leishmania major fatty-acid desaturase, putative 0.0959 1 1
Echinococcus granulosus cytochrome P450 2K1 0.011 0.0059 1
Leishmania major cytochrome p450-like protein 0.011 0.0059 0.0059
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.011 0.0059 1
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.011 0.0059 0.0668
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.011 0.0059 0.0668
Trypanosoma cruzi cytochrome P450, putative 0.018 0.088 0.088
Onchocerca volvulus 0.0959 1 1
Mycobacterium leprae Conserved hypothetical protein 0.011 0.0059 0.5
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.011 0.0059 0.0668
Onchocerca volvulus 0.0959 1 1
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.011 0.0059 0.0668
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.011 0.0059 0.0668
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.011 0.0059 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.011 0.0059 1
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.011 0.0059 0.0668
Trypanosoma cruzi fatty acid desaturase, putative 0.0854 0.8774 0.8774
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.011 0.0059 0.0059
Trypanosoma brucei cytochrome P450, putative 0.018 0.088 0.088
Brugia malayi Cytochrome P450 family protein 0.018 0.088 0.1003
Schistosoma mansoni cytochrome P450 0.011 0.0059 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.011 0.0059 1
Trypanosoma cruzi cytochrome p450-like protein, putative 0.011 0.0059 0.0059
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.011 0.0059 0.0668
Leishmania major cytochrome p450-like protein 0.011 0.0059 0.0059
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.011 0.0059 0.0668
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.011 0.0059 0.0668
Loa Loa (eye worm) cytochrome P450 0.011 0.0059 0.0067
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.011 0.0059 0.0668
Loa Loa (eye worm) cytochrome P450 family protein 0.0377 0.3186 0.3631
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.011 0.0059 0.0668
Trypanosoma cruzi fatty acid desaturase, putative 0.0854 0.8774 0.8774
Loa Loa (eye worm) CYP4Cod1 0.018 0.088 0.1003
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.011 0.0059 0.0668

Activities

Activity type Activity value Assay description Source 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) 35.4813 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
Potency (functional) 50.1187 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) = 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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