Detailed information for compound 1421509

Basic information

Technical information
  • TDR Targets ID: 1421509
  • Name: methyl 3-[2-[3-(4-bromophenyl)-5-(2,3-dimetho xyphenyl)-4,5-dihydropyrazol-1-yl]-2-oxoethyl ]sulfanylpropanoate
  • MW: 521.424 | Formula: C23H25BrN2O5S
  • H donors: 0 H acceptors: 2 LogP: 3.84 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)CCSCC(=O)N1N=C(CC1c1cccc(c1OC)OC)c1ccc(cc1)Br
  • InChi: 1S/C23H25BrN2O5S/c1-29-20-6-4-5-17(23(20)31-3)19-13-18(15-7-9-16(24)10-8-15)25-26(19)21(27)14-32-12-11-22(28)30-2/h4-10,19H,11-14H2,1-3H3
  • InChiKey: RBUYUWKEAUUFEF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 3-[2-[3-(4-bromophenyl)-5-(2,3-dimethoxyphenyl)-4,5-dihydropyrazol-1-yl]-2-oxo-ethyl]sulfanylpropanoate
  • 3-[[2-[3-(4-bromophenyl)-5-(2,3-dimethoxyphenyl)-4,5-dihydropyrazol-1-yl]-2-oxoethyl]thio]propanoic acid methyl ester
  • 3-[[2-[3-(4-bromophenyl)-5-(2,3-dimethoxyphenyl)-4,5-dihydropyrazol-1-yl]-2-keto-ethyl]thio]propionic acid methyl ester
  • MLS000724436
  • SMR000306030
  • methyl 3-({2-[3-(4-bromophenyl)-5-(2,3-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-2-oxoethyl}thio)propanoate

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens synuclein, alpha (non A4 component of amyloid precursor) Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis 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
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1296 1 1
Schistosoma mansoni hypothetical protein 0.041 0.2927 0.3826
Loa Loa (eye worm) TAR-binding protein 0.1001 0.7649 0.7395
Loa Loa (eye worm) hypothetical protein 0.1296 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.041 0.2927 0.3826
Echinococcus multilocularis neuropeptide receptor A26 0.0558 0.4113 0.5377
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.043 0.3085 1
Echinococcus granulosus microtubule associated protein 2 0.0833 0.6308 0.8247
Echinococcus multilocularis tar DNA binding protein 0.1001 0.7649 1
Schistosoma mansoni tar DNA-binding protein 0.1001 0.7649 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0656 0.4889 1
Echinococcus granulosus peptidase Clp S14 family 0.043 0.3085 0.4034
Loa Loa (eye worm) hypothetical protein 0.0367 0.2585 0.1784
Schistosoma mansoni tar DNA-binding protein 0.1001 0.7649 1
Echinococcus granulosus neuropeptide receptor A26 0.0558 0.4113 0.5377
Loa Loa (eye worm) RNA binding protein 0.1001 0.7649 0.7395
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0656 0.4889 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0656 0.4889 0.5
Loa Loa (eye worm) hypothetical protein 0.0656 0.4889 0.4337
Schistosoma mansoni hypothetical protein 0.041 0.2927 0.3826
Loa Loa (eye worm) hypothetical protein 0.0886 0.6726 0.6372
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Schistosoma mansoni hypothetical protein 0.041 0.2927 0.3826
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0166 0.0975 0.1275
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0656 0.4889 0.5
Schistosoma mansoni microtubule-associated protein tau 0.0833 0.6308 0.8247
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0367 0.2585 0.5
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0656 0.4889 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0166 0.0975 0.5
Brugia malayi Latrophilin receptor protein 2 0.041 0.2927 0.2927
Brugia malayi Calcitonin receptor-like protein seb-1 0.1296 1 1
Brugia malayi Probable ClpP-like protease 0.0656 0.4889 0.4889
Echinococcus multilocularis microtubule associated protein 2 0.0833 0.6308 0.8247
Loa Loa (eye worm) latrophilin receptor protein 2 0.041 0.2927 0.2163
Brugia malayi TAR-binding protein 0.1001 0.7649 0.7649
Echinococcus multilocularis neuropeptide s receptor 0.0558 0.4113 0.5377
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Brugia malayi isocitrate dehydrogenase 0.0166 0.0975 0.0975
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0656 0.4889 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0166 0.0975 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0166 0.0975 0.5
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0656 0.4889 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0656 0.4889 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0166 0.0975 0.1275
Echinococcus granulosus GPCR family 2 0.041 0.2927 0.3826
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0166 0.0975 0.1275
Brugia malayi latrophilin 2 splice variant baaae 0.0886 0.6726 0.6726
Brugia malayi RNA recognition motif domain containing protein 0.1001 0.7649 0.7649
Echinococcus multilocularis isocitrate dehydrogenase 0.0166 0.0975 0.1275
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0166 0.0975 0.1275
Schistosoma mansoni tar DNA-binding protein 0.1001 0.7649 1
Schistosoma mansoni tar DNA-binding protein 0.1001 0.7649 1
Loa Loa (eye worm) hypothetical protein 0.041 0.2927 0.2163
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0166 0.0975 0.5
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0166 0.0975 0.1275
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.043 0.3085 0.4744
Schistosoma mansoni hypothetical protein 0.0886 0.6726 0.8793
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0656 0.4889 0.6392
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0656 0.4889 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0166 0.0975 0.5
Brugia malayi RNA binding protein 0.1001 0.7649 0.7649
Toxoplasma gondii hypothetical protein 0.0226 0.1457 0.1231
Echinococcus multilocularis peptidase Clp (S14 family) 0.043 0.3085 0.4034
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.041 0.2927 0.3826
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0226 0.1457 0.1231
Echinococcus granulosus tar DNA binding protein 0.1001 0.7649 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0656 0.4889 0.5
Echinococcus multilocularis GPCR, family 2 0.041 0.2927 0.3826
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Schistosoma mansoni hypothetical protein 0.041 0.2927 0.3826
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.043 0.3085 1
Brugia malayi N-terminal motif family protein 0.0367 0.2585 0.2585
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.041 0.2927 0.3826
Echinococcus granulosus neuropeptide s receptor 0.0558 0.4113 0.5377
Schistosoma mansoni tar DNA-binding protein 0.1001 0.7649 1
Schistosoma mansoni peptidase Clp (S14 family) 0.0656 0.4889 0.6392
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0166 0.0975 0.1275
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0226 0.1457 0.1231
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0656 0.4889 0.6392
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.1001 0.7649 0.7395
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.041 0.2927 0.3826
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0656 0.4889 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.041 0.2927 0.2927
Brugia malayi Isocitrate dehydrogenase 0.0166 0.0975 0.0975

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PubChem BioAssay. qHTS of alpha-syn Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 14.7157 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) 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 (binding) = 19.9526 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 50.1187 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) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 177.8279 uM PUBCHEM_BIOASSAY: Inhibitors of TCP-1 ring complex (TRiC) of Methanococcus maripaludis (MmCpn): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488991] 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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