Detailed information for compound 607171

Basic information

Technical information
  • TDR Targets ID: 607171
  • Name: ethyl 4-[[3-methyl-1-(3-methylphenyl)-5-pyrro l-1-ylpyrazole-4-carbonyl]amino]piperidine-1- carboxylate
  • MW: 435.519 | Formula: C24H29N5O3
  • H donors: 1 H acceptors: 3 LogP: 3.49 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)N1CCC(CC1)NC(=O)c1c(C)nn(c1n1cccc1)c1cccc(c1)C
  • InChi: 1S/C24H29N5O3/c1-4-32-24(31)28-14-10-19(11-15-28)25-22(30)21-18(3)26-29(20-9-7-8-17(2)16-20)23(21)27-12-5-6-13-27/h5-9,12-13,16,19H,4,10-11,14-15H2,1-3H3,(H,25,30)
  • InChiKey: NSAYXDBRBQRXJF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 4-[[3-methyl-1-(3-methylphenyl)-5-pyrrol-1-yl-pyrazole-4-carbonyl]amino]piperidine-1-carboxylate
  • 4-[[[3-methyl-1-(3-methylphenyl)-5-(1-pyrrolyl)-4-pyrazolyl]-oxomethyl]amino]-1-piperidinecarboxylic acid ethyl ester
  • 4-[[3-methyl-1-(3-methylphenyl)-5-pyrrol-1-yl-pyrazole-4-carbonyl]amino]piperidine-1-carboxylic acid ethyl ester
  • ethyl 4-[[3-methyl-1-(3-methylphenyl)-5-pyrrol-1-yl-pyrazol-4-yl]carbonylamino]piperidine-1-carboxylate
  • G011-0089
  • NCGC00128121-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0089 0.1772 0.5
Echinococcus multilocularis peptidase Clp (S14 family) 0.0058 0.0744 0.0744
Entamoeba histolytica hypothetical protein 0.0043 0.0252 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0252 0.0252
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0454 0.0454
Loa Loa (eye worm) hypothetical protein 0.0089 0.1772 0.1699
Brugia malayi RNA, U transporter 1 0.0089 0.1774 0.5223
Leishmania major hypothetical protein, conserved 0.008 0.1491 1
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3317 0.3317
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0089 0.1772 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0089 0.1772 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.008 0.1491 0.8332
Loa Loa (eye worm) RNA binding protein 0.0134 0.3317 0.3258
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0087 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0087 0.5
Loa Loa (eye worm) TAR-binding protein 0.0134 0.3317 0.3258
Echinococcus multilocularis snurportin 1 0.0333 1 1
Onchocerca volvulus 0.0039 0.0087 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0087 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0454 0.0454
Trypanosoma cruzi PAB1-binding protein , putative 0.008 0.1491 1
Schistosoma mansoni hypothetical protein 0.0043 0.0252 0.0252
Brugia malayi RNA binding protein 0.0134 0.3317 1
Echinococcus granulosus tar DNA binding protein 0.0134 0.3317 0.3317
Plasmodium vivax ataxin-2 like protein, putative 0.008 0.1491 0.8332
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0089 0.1772 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0454 0.0454
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0454 0.0454
Echinococcus multilocularis beta LACTamase domain containing family member 0.0039 0.0087 0.0087
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0454 0.0369
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3317 0.3317
Brugia malayi TAR-binding protein 0.0134 0.3317 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0252 0.0252
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0333 1 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0089 0.1772 1
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3317 0.3317
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0089 0.1772 1
Echinococcus multilocularis tar DNA binding protein 0.0134 0.3317 0.3317
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0087 0.0087
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0454 0.0454
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0089 0.1772 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0089 0.1772 0.1772
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0089 0.1772 1
Onchocerca volvulus 0.0039 0.0087 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0134 0.3317 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0134 0.3317 0.3258
Echinococcus granulosus peptidase Clp S14 family 0.0058 0.0744 0.0744
Entamoeba histolytica hypothetical protein 0.0043 0.0252 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0252 0.0252
Echinococcus granulosus beta LACTamase domain containing family member 0.0039 0.0087 0.0087
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0089 0.1772 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0089 0.1772 1
Loa Loa (eye worm) hypothetical protein 0.008 0.1491 0.1416
Trypanosoma cruzi PAB1-binding protein , putative 0.008 0.1491 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0454 0.1134
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0089 0.1772 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0454 0.0454
Schistosoma mansoni hypothetical protein 0.0333 1 1
Trypanosoma brucei PAB1-binding protein , putative 0.008 0.1491 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0039 0.0087 0.0087
Brugia malayi hypothetical protein 0.0052 0.0533 0.1379
Brugia malayi hypothetical protein 0.008 0.1491 0.4346
Schistosoma mansoni peptidase Clp (S14 family) 0.0089 0.1772 0.1772
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3317 0.3317
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0246 0.7093 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0058 0.0744 0.0937
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0058 0.0744 0.0937
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0089 0.1772 0.1772
Entamoeba histolytica hypothetical protein 0.0043 0.0252 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0039 0.0087 0.5
Onchocerca volvulus 0.0039 0.0087 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0058 0.0744 0.3896
Trichomonas vaginalis esterase, putative 0.0039 0.0087 0.5
Brugia malayi hypothetical protein 0.0043 0.0252 0.051
Trichomonas vaginalis penicillin-binding protein, putative 0.0039 0.0087 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0252 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0454 0.0454
Brugia malayi Probable ClpP-like protease 0.0089 0.1772 0.5216
Schistosoma mansoni tar DNA-binding protein 0.0134 0.3317 0.3317

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 100 uM Huh7 cytotoxicity for Pf inhibitors Novartis-GNF Malaria Box. No reference
CC50 > 100 uM NOVARTIS: Cytotoxicity against human hepatocellular carcinoma cell line (Huh7) ChEMBL. 18579783
EC50 (functional) = 0.2801 uM PF proliferation inhibition 3D7 Novartis-GNF Malaria Box. No reference
EC50 (functional) = 0.2801 uM NOVARTIS: Inhibition of Plasmodium falciparum 3D7 (drug-susceptible) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
EC50 (functional) = 1.063 uM W2 Pf proliferation inhibition Novartis-GNF Malaria Box. No reference
EC50 (functional) = 1.063 uM NOVARTIS: Inhibition of Plasmodium falciparum W2 (drug-resistant) proliferation in erythrocyte-based infection assay ChEMBL. 18579783
IFI promiscuity index = 0 IFI promiscuity index Novartis-GNF Malaria Box. No reference
Potency (functional) 0.5623 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) 16.3601 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 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) 35.4813 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 18579783
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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