Detailed information for compound 1324598

Basic information

Technical information
  • TDR Targets ID: 1324598
  • Name: tert-butyl 4-[2-(2,4-dimethylphenyl)-4-(pyrid in-2-ylmethylcarbamoyl)pyrazol-3-yl]piperidin e-1-carboxylate
  • MW: 489.609 | Formula: C28H35N5O3
  • H donors: 1 H acceptors: 4 LogP: 3.82 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(c(c1)C)n1ncc(c1C1CCN(CC1)C(=O)OC(C)(C)C)C(=O)NCc1ccccn1
  • InChi: 1S/C28H35N5O3/c1-19-9-10-24(20(2)16-19)33-25(21-11-14-32(15-12-21)27(35)36-28(3,4)5)23(18-31-33)26(34)30-17-22-8-6-7-13-29-22/h6-10,13,16,18,21H,11-12,14-15,17H2,1-5H3,(H,30,34)
  • InChiKey: KXPHQGVYCVSABV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • tert-butyl 4-[2-(2,4-dimethylphenyl)-4-(2-pyridylmethylcarbamoyl)pyrazol-3-yl]piperidine-1-carboxylate
  • 4-[2-(2,4-dimethylphenyl)-4-[oxo-(2-pyridylmethylamino)methyl]-3-pyrazolyl]-1-piperidinecarboxylic acid tert-butyl ester
  • 4-[2-(2,4-dimethylphenyl)-4-(2-pyridylmethylcarbamoyl)pyrazol-3-yl]piperidine-1-carboxylic acid tert-butyl ester
  • E955-2283
  • NCGC00127150-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein 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
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0018 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0019 0.0062 0.5
Schistosoma mansoni cytochrome P450 0.0019 0.0062 0.0133
Echinococcus multilocularis tar DNA binding protein 0.0076 0.4644 1
Loa Loa (eye worm) TAR-binding protein 0.0076 0.4644 0.4644
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0791 0.0791
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0019 0.0062 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0019 0.0062 0.5
Onchocerca volvulus 0.0018 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Brugia malayi TAR-binding protein 0.0076 0.4644 0.4644
Brugia malayi Cytochrome P450 family protein 0.0019 0.0062 0.0062
Echinococcus granulosus tar DNA binding protein 0.0076 0.4644 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0019 0.0062 0.5
Loa Loa (eye worm) RNA binding protein 0.0076 0.4644 0.4644
Toxoplasma gondii cytochrome p450 superfamily protein 0.0019 0.0062 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0028 0.0791 1
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.0791 1
Onchocerca volvulus 0.0018 0 0.5
Onchocerca volvulus 0.0018 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0019 0.0062 0.5
Onchocerca volvulus 0.0018 0 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0028 0.0791 0.0791
Trypanosoma cruzi cytochrome P450, putative 0.0028 0.0791 1
Brugia malayi cytochrome P450 0.0019 0.0062 0.0062
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0019 0.0062 0.5
Brugia malayi Cytochrome P450 family protein 0.0028 0.0791 0.0791
Leishmania major cytochrome p450-like protein 0.0028 0.0791 1
Echinococcus granulosus cytochrome P450 2K1 0.0019 0.0062 0.0133
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0019 0.0062 0.5
Brugia malayi Cytochrome P450 family protein 0.0059 0.3236 0.3236
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0019 0.0062 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4644 1
Onchocerca volvulus 0.0018 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0019 0.0062 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0019 0.0062 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0018 0 0.5
Onchocerca volvulus 0.0018 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4644 1
Echinococcus multilocularis 0.0019 0.0062 0.0133
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0019 0.0062 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0059 0.3236 0.3236
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0019 0.0062 0.5
Onchocerca volvulus 0.0018 0 0.5
Onchocerca volvulus 0.0018 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0019 0.0062 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.4644 0.4644
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4644 1
Onchocerca volvulus 0.0018 0 0.5
Onchocerca volvulus 0.0018 0 0.5
Brugia malayi RNA binding protein 0.0076 0.4644 0.4644
Brugia malayi Cytochrome P450 family protein 0.0028 0.0791 0.0791
Onchocerca volvulus Neuropeptide F receptor homolog 0.0018 0 0.5
Onchocerca volvulus 0.0018 0 0.5
Loa Loa (eye worm) CYP4Cod1 0.0028 0.0791 0.0791
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0019 0.0062 0.5
Onchocerca volvulus 0.0018 0 0.5
Onchocerca volvulus 0.0018 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0019 0.0062 0.5
Onchocerca volvulus 0.0018 0 0.5
Loa Loa (eye worm) cytochrome P450 0.0019 0.0062 0.0062
Schistosoma mansoni hypothetical protein 0.0019 0.0062 0.0133
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4644 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0019 0.0062 0.5
Onchocerca volvulus 0.0018 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0019 0.0062 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.4644 0.4644
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0019 0.0062 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0019 0.0062 0.5
Onchocerca volvulus 0.0018 0 0.5
Mycobacterium leprae putative cytochrome p450 0.0019 0.0062 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0019 0.0062 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0019 0.0062 0.5
Schistosoma mansoni tar DNA-binding protein 0.0076 0.4644 1
Trypanosoma brucei cytochrome P450, putative 0.0028 0.0791 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.5849 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.8184 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) 2.8184 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) 3.5481 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] 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) 50.1187 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) 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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