Detailed information for compound 1413811

Basic information

Technical information
  • TDR Targets ID: 1413811
  • Name: [4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulf onyl-1,2,5-trimethylpyrrol-3-yl]-(4-methylpip eridin-1-yl)methanone
  • MW: 486.67 | Formula: C26H38N4O3S
  • H donors: 0 H acceptors: 3 LogP: 3.68 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1CCN(CC1)C(=O)c1c(C)n(c(c1S(=O)(=O)N1CCN(CC1)c1cc(C)ccc1C)C)C
  • InChi: 1S/C26H38N4O3S/c1-18-9-11-29(12-10-18)26(31)24-21(4)27(6)22(5)25(24)34(32,33)30-15-13-28(14-16-30)23-17-19(2)7-8-20(23)3/h7-8,17-18H,9-16H2,1-6H3
  • InChiKey: FAMJGTYHWGOJLC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2,5-trimethyl-pyrrol-3-yl]-(4-methyl-1-piperidyl)methanone
  • [4-[[4-(2,5-dimethylphenyl)-1-piperazinyl]sulfonyl]-1,2,5-trimethyl-3-pyrrolyl]-(4-methyl-1-piperidinyl)methanone
  • [4-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2,5-trimethyl-pyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone
  • G403-2463
  • NCGC00130905-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0048 0.018 0.0214
Schistosoma mansoni hypothetical protein 0.007 0.0512 0.0609
Brugia malayi Calcitonin receptor-like protein seb-1 0.0452 0.6203 0.6203
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0048 0.018 0.0214
Schistosoma mansoni smad 0.0048 0.018 0.0214
Echinococcus granulosus replication factor c subunit 1 0.0051 0.023 0.0274
Brugia malayi RNA binding protein 0.0247 0.3147 0.3147
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0152 0.1736 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0452 0.6203 0.6203
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0152 0.1736 0.2068
Schistosoma mansoni neuropeptide receptor 0.0598 0.8396 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.007 0.0512 0.0609
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0056 0.0303 0.0361
Loa Loa (eye worm) hypothetical protein 0.0126 0.1337 0.1337
Brugia malayi hypothetical protein 0.0081 0.0673 0.0673
Echinococcus granulosus GPCR family 2 0.0143 0.1595 0.1899
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0152 0.1736 1
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0353 0.0421
Schistosoma mansoni peptidase Clp (S14 family) 0.0152 0.1736 0.2068
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0143 0.1595 0.1899
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0048 0.0184 0.0219
Entamoeba histolytica hypothetical protein 0.007 0.0512 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0052 0.0245 0.1413
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0152 0.1736 0.2068
Brugia malayi Latrophilin receptor protein 2 0.0143 0.1595 0.1595
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0155 0.0184
Brugia malayi Smad1 0.0048 0.018 0.018
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0152 0.1736 1
Plasmodium falciparum replication factor C subunit 1, putative 0.0051 0.023 0.0294
Toxoplasma gondii LsmAD domain-containing protein 0.0126 0.1337 0.7703
Loa Loa (eye worm) hypothetical protein 0.006 0.0353 0.0353
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0175 0.2082 0.5578
Loa Loa (eye worm) hypothetical protein 0.0051 0.023 0.023
Schistosoma mansoni smad1 5 8 and 0.0048 0.018 0.0214
Loa Loa (eye worm) hypothetical protein 0.0143 0.1595 0.1595
Entamoeba histolytica hypothetical protein 0.007 0.0512 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.0155 0.0184
Schistosoma mansoni topbp1 0.0051 0.023 0.0274
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0155 0.0155
Toxoplasma gondii hypothetical protein 0.0052 0.0245 0.1413
Echinococcus multilocularis mothers against decapentaplegic 5 0.0048 0.018 0.0214
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0048 0.0184 0.0219
Plasmodium vivax ataxin-2 like protein, putative 0.0126 0.1337 0.7703
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0052 0.0245 0.0104
Toxoplasma gondii isocitrate dehydrogenase 0.0048 0.0184 0.1061
Trichomonas vaginalis set domain proteins, putative 0.0286 0.3733 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.007 0.0512 0.0609
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.01 0.0953 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0152 0.1736 1
Brugia malayi isocitrate dehydrogenase 0.0048 0.0184 0.0184
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0143 0.1595 0.1899
Brugia malayi MH1 domain containing protein 0.0048 0.018 0.018
Brugia malayi latrophilin 2 splice variant baaae 0.0309 0.407 0.407
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0056 0.0303 0.0361
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0048 0.0184 0.0219
Loa Loa (eye worm) transcription factor SMAD2 0.0706 1 1
Schistosoma mansoni hypothetical protein 0.0143 0.1595 0.1899
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0152 0.1736 1
Entamoeba histolytica hypothetical protein 0.007 0.0512 1
Brugia malayi MH2 domain containing protein 0.0048 0.018 0.018
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0048 0.0184 0.0219
Schistosoma mansoni hypothetical protein 0.0143 0.1595 0.1899
Schistosoma mansoni tar DNA-binding protein 0.0247 0.3147 0.3748
Loa Loa (eye worm) hypothetical protein 0.0452 0.6203 0.6203
Brugia malayi hypothetical protein 0.0153 0.1751 0.1751
Echinococcus multilocularis GPCR, family 2 0.0143 0.1595 0.1899
Trypanosoma cruzi PAB1-binding protein , putative 0.0126 0.1337 1
Trypanosoma brucei PAB1-binding protein , putative 0.0126 0.1337 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0452 0.6203 0.6203
Schistosoma mansoni tar DNA-binding protein 0.0247 0.3147 0.3748
Brugia malayi DKFZp564C0469 protein 0.0051 0.023 0.023
Echinococcus multilocularis peptidase Clp (S14 family) 0.01 0.0953 0.1135
Echinococcus multilocularis replication factor c subunit 1 0.0051 0.023 0.0274
Schistosoma mansoni hypothetical protein 0.0309 0.407 0.4848
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.0051 0.023 0.023
Loa Loa (eye worm) MH2 domain-containing protein 0.0048 0.018 0.018
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0048 0.0184 0.0219
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0152 0.1736 1
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.0051 0.023 0.1323
Loa Loa (eye worm) hypothetical protein 0.0152 0.1736 0.1736
Brugia malayi MH2 domain containing protein 0.0048 0.018 0.018
Echinococcus granulosus tar DNA binding protein 0.0247 0.3147 0.3748
Brugia malayi RNA recognition motif domain containing protein 0.0247 0.3147 0.3147
Echinococcus multilocularis Smad4 0.0048 0.018 0.0214
Trypanosoma cruzi hypothetical protein, conserved 0.0051 0.023 0.0395
Brugia malayi hypothetical protein 0.0051 0.023 0.023
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0143 0.1595 0.1595
Schistosoma mansoni hypothetical protein 0.0143 0.1595 0.1899
Brugia malayi hypothetical protein 0.0126 0.1337 0.1337
Loa Loa (eye worm) hypothetical protein 0.0051 0.023 0.023
Schistosoma mansoni chromosome transmission fidelity factor 0.0051 0.023 0.0274
Schistosoma mansoni smad1 5 8 and 0.0048 0.018 0.0214
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0048 0.0184 0.0219
Brugia malayi hypothetical protein 0.0051 0.023 0.023
Brugia malayi N-terminal motif family protein 0.0175 0.2082 0.2082
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0155 0.0155
Trypanosoma cruzi PAB1-binding protein , putative 0.0126 0.1337 1
Brugia malayi hypothetical protein 0.007 0.0512 0.0512
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0052 0.0245 0.0104
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0155 0.0184
Schistosoma mansoni tar DNA-binding protein 0.0247 0.3147 0.3748
Loa Loa (eye worm) MH2 domain-containing protein 0.0706 1 1
Brugia malayi Pax transcription activation domain interacting protein 0.0051 0.023 0.023
Brugia malayi topoisomerase 0.0051 0.023 0.023
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.3214 0.3214
Onchocerca volvulus 0.0153 0.1751 0.4691
Brugia malayi Probable ClpP-like protease 0.0152 0.1736 0.1736
Onchocerca volvulus 0.0051 0.023 0.0615
Schistosoma mansoni DNA ligase IV 0.0051 0.023 0.0274
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0051 0.023 0.0395
Echinococcus multilocularis smad 0.0048 0.018 0.0214
Echinococcus multilocularis nibrin 0.0051 0.023 0.0274
Plasmodium vivax replication factor C subunit 1, putative 0.0051 0.023 0.1323
Loa Loa (eye worm) hypothetical protein 0.0051 0.023 0.023
Toxoplasma gondii ATPase, AAA family protein 0.0051 0.023 0.1323
Schistosoma mansoni tar DNA-binding protein 0.0247 0.3147 0.3748
Loa Loa (eye worm) MH1 domain-containing protein 0.0048 0.018 0.018
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0152 0.1736 1
Loa Loa (eye worm) RNA binding protein 0.0247 0.3147 0.3147
Loa Loa (eye worm) isocitrate dehydrogenase 0.0048 0.0184 0.0184
Echinococcus granulosus smad 0.0048 0.018 0.0214
Echinococcus multilocularis tar DNA binding protein 0.0247 0.3147 0.3748
Schistosoma mansoni hypothetical protein 0.0056 0.0303 0.0361
Loa Loa (eye worm) hypothetical protein 0.0051 0.023 0.023
Schistosoma mansoni transcription factor LCR-F1 0.007 0.0512 0.0609
Toxoplasma gondii isocitrate dehydrogenase 0.0048 0.0184 0.1061
Loa Loa (eye worm) hypothetical protein 0.0309 0.407 0.407
Brugia malayi Isocitrate dehydrogenase 0.0048 0.0184 0.0184
Plasmodium falciparum ataxin-2 like protein, putative 0.0126 0.1337 0.7431
Entamoeba histolytica hypothetical protein 0.007 0.0512 1
Echinococcus multilocularis G protein coupled receptor 139 0.0598 0.8396 1
Brugia malayi MH1 domain containing protein 0.0048 0.018 0.018
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0152 0.1736 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0152 0.1736 1
Echinococcus granulosus TGF beta signal transducer SmadC 0.0048 0.018 0.0214
Loa Loa (eye worm) TAR-binding protein 0.0247 0.3147 0.3147
Schistosoma mansoni tar DNA-binding protein 0.0247 0.3147 0.3748
Echinococcus granulosus mothers against decapentaplegic 5 0.0048 0.018 0.0214
Loa Loa (eye worm) hypothetical protein 0.0051 0.023 0.023
Leishmania major hypothetical protein, conserved 0.0126 0.1337 1
Brugia malayi TAR-binding protein 0.0247 0.3147 0.3147
Echinococcus granulosus tumor protein p63 0.0408 0.5554 0.6615
Onchocerca volvulus 0.006 0.0353 0.0947
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0052 0.0245 0.0394
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0143 0.1595 0.1899
Loa Loa (eye worm) Smad1 0.0048 0.018 0.018
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0155 0.0184
Schistosoma mansoni hypothetical protein 0.0143 0.1595 0.1899
Schistosoma mansoni Smad4 0.0048 0.018 0.0214
Plasmodium falciparum ataxin-2 like protein, putative 0.0126 0.1337 0.7431
Echinococcus multilocularis neuropeptide receptor 0.0598 0.8396 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0155 0.0184
Trypanosoma cruzi hypothetical protein, conserved 0.0051 0.023 0.0395
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0152 0.1736 1
Schistosoma mansoni smad1 5 8 and 0.0048 0.018 0.0214
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.0155 0.0184
Onchocerca volvulus 0.0286 0.3733 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0048 0.0184 0.1061
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.0155 0.0184
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.0051 0.023 0.0395
Loa Loa (eye worm) latrophilin receptor protein 2 0.0143 0.1595 0.1595
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0143 0.1595 0.1899
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.01 0.0953 0.4798
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.01 0.0953 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0247 0.3147 0.3147
Echinococcus granulosus nibrin 0.0051 0.023 0.0274
Echinococcus multilocularis isocitrate dehydrogenase 0.0048 0.0184 0.0219
Schistosoma mansoni topbp1 0.0051 0.023 0.0274
Trypanosoma cruzi FHA domain containing protein, putative 0.0051 0.023 0.0395
Brugia malayi Pre-SET motif family protein 0.0251 0.3214 0.3214
Loa Loa (eye worm) hypothetical protein 0.0153 0.1751 0.1751
Echinococcus granulosus neuropeptide receptor 0.0598 0.8396 1
Echinococcus granulosus Smad4 0.0048 0.018 0.0214
Giardia lamblia Replication factor C, subunit 1 0.0051 0.023 0.5
Echinococcus multilocularis tumor protein p63 0.0408 0.5554 0.6615
Loa Loa (eye worm) hypothetical protein 0.0175 0.2082 0.2082
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0152 0.1736 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.023 0.023
Echinococcus granulosus peptidase Clp S14 family 0.01 0.0953 0.1135

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7943 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 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) = 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 (binding) = 44.6684 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) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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