Detailed information for compound 826372

Basic information

Technical information
  • TDR Targets ID: 826372
  • Name: N-(2-methoxyethyl)-3-[3,4,6-trimethyl-1-(4-me thylphenyl)pyrazolo[4,5-e]pyridin-5-yl]propan amide
  • MW: 380.483 | Formula: C22H28N4O2
  • H donors: 1 H acceptors: 3 LogP: 3.38 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCNC(=O)CCc1c(C)nc2c(c1C)c(C)nn2c1ccc(cc1)C
  • InChi: 1S/C22H28N4O2/c1-14-6-8-18(9-7-14)26-22-21(17(4)25-26)15(2)19(16(3)24-22)10-11-20(27)23-12-13-28-5/h6-9H,10-13H2,1-5H3,(H,23,27)
  • InChiKey: FFCAJDQNIVLIKR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(2-methoxyethyl)-3-[3,4,6-trimethyl-1-(4-methylphenyl)-5-pyrazolo[4,5-e]pyridinyl]propanamide
  • N-(2-methoxyethyl)-3-[3,4,6-trimethyl-1-(4-methylphenyl)pyrazolo[4,5-e]pyridin-5-yl]propionamide
  • C987-0099
  • NCGC00114538-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens transient receptor potential cation channel, subfamily V, member 1 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Mycobacterium tuberculosis Conserved protein 0.0043 0.0373 0.0373
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0373 0.0373
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.022 0.3642 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.0565 1 1
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.022 0.3642 1
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.0565 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.022 0.3642 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0373 0.0373
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0373 0.1023
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0373 1
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.022 0.3642 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0373 0.0373
Onchocerca volvulus 0.0043 0.0373 0.5
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0565 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0373 0.0373
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.022 0.3642 1
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0373 0.0373
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.022 0.3642 1
Mycobacterium tuberculosis Conserved protein 0.0043 0.0373 0.0373
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.022 0.3642 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.4702 0.4702
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0373 0.0373
Schistosoma mansoni dihydroorotate dehydrogenase 0.0565 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0373 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0373 0.1023
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0373 0.1023
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0373 0.0373
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0373 0.0373
Loa Loa (eye worm) hypothetical protein 0.0043 0.0373 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.022 0.3642 1
Plasmodium falciparum dihydroorotate dehydrogenase 0.0565 1 0.5
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0373 0.0373
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.0565 1 0.5
Brugia malayi beta-lactamase 0.0043 0.0373 0.0373
Brugia malayi beta-lactamase family protein 0.0043 0.0373 0.0373
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0373 0.0373
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0373 0.0373
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0373 0.1023
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.0565 1 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0373 0.1023
Mycobacterium ulcerans beta-lactamase 0.0043 0.0373 0.0373
Echinococcus multilocularis geminin 0.0205 0.335 0.9199
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.0565 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0373 1
Onchocerca volvulus 0.0043 0.0373 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.0373 0.0373
Loa Loa (eye worm) hypothetical protein 0.0043 0.0373 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0565 1 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0373 0.0373
Loa Loa (eye worm) hypothetical protein 0.0043 0.0373 1
Echinococcus granulosus geminin 0.0205 0.335 0.9199
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0373 0.0373
Brugia malayi Zinc finger, C2H2 type family protein 0.022 0.3642 0.3642
Leishmania major dihydroorotate dehydrogenase 0.0565 1 1
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.0565 1 1
Mycobacterium ulcerans lipase LipD 0.0043 0.0373 0.0373
Loa Loa (eye worm) hypothetical protein 0.0043 0.0373 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0373 0.1023
Loa Loa (eye worm) beta-lactamase 0.0043 0.0373 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.022 0.3642 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.0373 0.0373
Onchocerca volvulus 0.0043 0.0373 0.5
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0565 1 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0373 0.1023
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.022 0.3642 1
Schistosoma mansoni hypothetical protein 0.0205 0.335 0.335
Schistosoma mansoni hypothetical protein 0.0205 0.335 0.335
Leishmania major hypothetical protein, conserved 0.0043 0.0373 0.0373
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.0565 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.022 0.3642 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.0565 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.022 0.3642 0.3642
Giardia lamblia DINP protein human, muc B family 0.0023 0 0.5
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0373 0.0373
Mycobacterium tuberculosis Conserved protein 0.0043 0.0373 0.0373
Trichomonas vaginalis esterase, putative 0.0043 0.0373 0.1023
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0373 0.0373

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.3005 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds that Act as Agonists of the Vanilloid Receptor 1: Hit Validation. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 4.1475 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
Potency (functional) 4.4668 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 5.8584 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 9.1583 uM PUBCHEM_BIOASSAY: qHTS Assay for Compounds that Act as Potentiators of the Vanilloid Receptor 1: Hit Validation. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 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) 25.1189 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] 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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