Detailed information for compound 1363603

Basic information

Technical information
  • TDR Targets ID: 1363603
  • Name: [4-[4-(2,3-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)c1cccc(c1C)C)C)C
  • InChi: 1S/C26H38N4O3S/c1-18-10-12-29(13-11-18)26(31)24-21(4)27(6)22(5)25(24)34(32,33)30-16-14-28(15-17-30)23-9-7-8-19(2)20(23)3/h7-9,18H,10-17H2,1-6H3
  • InChiKey: UVOIWXZZFMPMJZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2,5-trimethyl-pyrrol-3-yl]-(4-methyl-1-piperidyl)methanone
  • [4-[[4-(2,3-dimethylphenyl)-1-piperazinyl]sulfonyl]-1,2,5-trimethyl-3-pyrrolyl]-(4-methyl-1-piperidinyl)methanone
  • [4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-1,2,5-trimethyl-pyrrol-3-yl]-(4-methylpiperidin-1-yl)methanone
  • G403-2461
  • NCGC00130903-01

Targets

Known targets for this compound

No curated genes were found associated with this compound

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

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 25.1189 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) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 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) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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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