Detailed information for compound 826362

Basic information

Technical information
  • TDR Targets ID: 826362
  • Name: methyl 4-[3-(1-tert-butyl-3,4,6-trimethylpyra zolo[4,5-e]pyridin-5-yl)propanoylamino]benzoa te
  • MW: 422.52 | Formula: C24H30N4O3
  • H donors: 1 H acceptors: 4 LogP: 3.81 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1ccc(cc1)NC(=O)CCc1c(C)nc2c(c1C)c(C)nn2C(C)(C)C
  • InChi: 1S/C24H30N4O3/c1-14-19(15(2)25-22-21(14)16(3)27-28(22)24(4,5)6)12-13-20(29)26-18-10-8-17(9-11-18)23(30)31-7/h8-11H,12-13H2,1-7H3,(H,26,29)
  • InChiKey: CVOUYACQHUVLIW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 4-[3-(1-tert-butyl-3,4,6-trimethyl-pyrazolo[4,5-e]pyridin-5-yl)propanoylamino]benzoate
  • 4-[[3-(1-tert-butyl-3,4,6-trimethyl-5-pyrazolo[4,5-e]pyridinyl)-1-oxopropyl]amino]benzoic acid methyl ester
  • 4-[3-(1-tert-butyl-3,4,6-trimethyl-pyrazolo[4,5-e]pyridin-5-yl)propanoylamino]benzoic acid methyl ester
  • C999-0432
  • NCGC00114667-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative 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
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus microtubule associated protein 2 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 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.3348 0.9857 1
Brugia malayi MH2 domain containing protein 0.0144 0 0.5
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.2267 0.6532 0.6348
Echinococcus granulosus microtubule associated protein 2 0.0833 0.212 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0389 0.0752 0.5
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.3395 1 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.212 0.5
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.3348 0.9857 1
Treponema pallidum penicillin-binding protein (pbp-1) 0.3395 1 1
Mycobacterium ulcerans penicillin-binding protein PbpA 0.2267 0.6532 0.6348
Mycobacterium ulcerans penicillin-binding lipoprotein 0.3348 0.9857 1
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.2267 0.6532 0.6348
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0 0.5
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.1516 0.422 0.3809
Treponema pallidum penicillin-binding protein (pbp-3) 0.1516 0.422 0.375
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.212 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 1.2589 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 2.2387 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 7.9433 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 15.8489 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) 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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