Detailed information for compound 1379932

Basic information

Technical information
  • TDR Targets ID: 1379932
  • Name: methyl 5-(2,3-dimethylphenyl)-6a-(4-methylphe nyl)-4,6-dioxo-1,3a-dihydropyrrolo[4,3-d]pyra zole-3-carboxylate
  • MW: 391.42 | Formula: C22H21N3O4
  • H donors: 1 H acceptors: 3 LogP: 3.58 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C1=NNC2(C1C(=O)N(C2=O)c1cccc(c1C)C)c1ccc(cc1)C
  • InChi: 1S/C22H21N3O4/c1-12-8-10-15(11-9-12)22-17(18(23-24-22)20(27)29-4)19(26)25(21(22)28)16-7-5-6-13(2)14(16)3/h5-11,17,24H,1-4H3
  • InChiKey: SQVCRPCYVJYJJI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(2,3-dimethylphenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a-dihydropyrrolo[4,3-d]pyrazole-3-carboxylic acid methyl ester
  • 5-(2,3-dimethylphenyl)-4,6-diketo-6a-(4-methylphenyl)-1,3a-dihydropyrrolo[4,3-d]pyrazole-3-carboxylic acid methyl ester
  • methyl 5-(2,3-dimethylphenyl)-6a-(4-methylphenyl)-4,6-dioxo-1,3a,4,5,6,6a-hexahydropyrrolo[3,4-c]pyrazole-3-carboxylate
  • MLS000702352
  • SMR000229415

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor 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
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0025 0 0.5
Echinococcus granulosus peptidyl glycine alpha amidating monooxygenase 0.0125 0.1292 0.5555
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0125 0.1292 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.1292 1
Echinococcus granulosus phosphatidylinositol 4 kinase alpha 0.004 0.0202 0.087
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0138 0.0138
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0125 0.1292 1
Echinococcus multilocularis geminin 0.0205 0.2325 0.2325
Mycobacterium ulcerans DNA-3-methyladenine glycosylase I TagA 0.0167 0.1835 0.5
Trichomonas vaginalis DNA-3-methyladenine glycosylase, putative 0.0167 0.1835 1
Schistosoma mansoni hypothetical protein 0.0205 0.2325 0.8512
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.004 0.0202 1
Schistosoma mansoni dopamine-beta-monooxygenase 0.0236 0.2731 1
Brugia malayi hypothetical protein 0.0035 0.0138 0.1065
Entamoeba histolytica hypothetical protein 0.0035 0.0138 0.6799
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0314 0.2432
Entamoeba histolytica hypothetical protein 0.0035 0.0138 0.6799
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0314 0.2432
Echinococcus multilocularis phosphatidylinositol 4 kinase alpha 0.004 0.0202 0.0202
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0138 0.0592
Echinococcus granulosus geminin 0.0205 0.2325 1
Schistosoma mansoni phosphatidylinositol 4-kinase 0.004 0.0202 0.0741
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0049 0.0314 0.2432
Schistosoma mansoni hypothetical protein 0.0035 0.0138 0.0504
Schistosoma mansoni hypothetical protein 0.0205 0.2325 0.8512
Entamoeba histolytica phosphatidylinositol 4-kinase, putative 0.004 0.0202 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0113 0.0878
Brugia malayi Copper type II ascorbate-dependent monooxygenase, N-terminal domain containing protein 0.0063 0.0498 0.3853
Entamoeba histolytica hypothetical protein 0.0035 0.0138 0.6799
Schistosoma mansoni hypothetical protein 0.0034 0.0113 0.0415
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0125 0.1292 0.4728
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0314 0.2432
Loa Loa (eye worm) phosphatidylinositol 4-kinase type 3 alpha isoform 1 0.004 0.0202 0.1567
Echinococcus multilocularis peptidyl glycine alpha amidating monooxygenase 0.0125 0.1292 0.1292
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0138 0.0504
Mycobacterium leprae PROBABLE DNA-3-METHYLADENINE GLYCOSYLASE I TAGA (TAG I) (3-methyladenine-DNA glycosylase I, constitutive) (DNA-3-methyladenine g 0.0083 0.0749 0.5
Entamoeba histolytica hypothetical protein 0.0035 0.0138 0.6799
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0061 0.0474 0.3667
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0025 0 0.5
Leishmania major phosphatidylinositol 4-kinase alpha, putative 0.004 0.0202 1
Schistosoma mansoni peptidylglycine monooxygenase 0.0125 0.1292 0.4728
Brugia malayi phosphatidylinositol 4-kinase, catalytic, alpha polypeptide 0.004 0.0202 0.1567
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0113 0.0878
Trypanosoma brucei phosphatidylinositol 4-kinase alpha, putative 0.004 0.0202 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.004 0.0202 0.1102
Trichomonas vaginalis DNA-3-methyladenine glycosylase, putative 0.0167 0.1835 1
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0025 0 0.5
Mycobacterium tuberculosis Probable DNA-3-methyladenine glycosylase I TagA (tag I) (3-methyladenine-DNA glycosylase I, constitutive) (DNA-3-methyladenine g 0.0083 0.0749 0.5
Trypanosoma cruzi phosphatidylinositol 4-kinase alpha, putative 0.004 0.0202 1
Toxoplasma gondii phosphatidylinositol 3- and 4-kinase 0.0025 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0125 0.1292 1
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.004 0.0202 0.1102

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.8048 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Small Molecule Inhibitors of Mitochondrial Division or Activators of Mitochondrial Fusion. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Saccharomyces cerevisiae 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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