Detailed information for compound 1455624

Basic information

Technical information
  • TDR Targets ID: 1455624
  • Name: ethyl 4-[3-[(3-methoxyphenyl)methylcarbamoyl] piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrol e-3-carboxylate
  • MW: 491.6 | Formula: C24H33N3O6S
  • H donors: 1 H acceptors: 4 LogP: 2.07 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(C)n(c(c1S(=O)(=O)N1CCCC(C1)C(=O)NCc1cccc(c1)OC)C)C
  • InChi: 1S/C24H33N3O6S/c1-6-33-24(29)21-16(2)26(4)17(3)22(21)34(30,31)27-12-8-10-19(15-27)23(28)25-14-18-9-7-11-20(13-18)32-5/h7,9,11,13,19H,6,8,10,12,14-15H2,1-5H3,(H,25,28)
  • InChiKey: KIDPZMQAMZQBBY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 4-[[3-[(3-methoxyphenyl)methylcarbamoyl]-1-piperidyl]sulfonyl]-1,2,5-trimethyl-pyrrole-3-carboxylate
  • 4-[[3-[[(3-methoxyphenyl)methylamino]-oxomethyl]-1-piperidinyl]sulfonyl]-1,2,5-trimethyl-3-pyrrolecarboxylic acid ethyl ester
  • 4-[[3-[(3-methoxybenzyl)carbamoyl]-1-piperidyl]sulfonyl]-1,2,5-trimethyl-pyrrole-3-carboxylic acid ethyl ester
  • ethyl 4-[3-[(3-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethyl-pyrrole-3-carboxylate
  • G937-1708
  • NCGC00138167-01

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
Trichomonas vaginalis glucosylceramidase, putative 0.027 0.2919 0.9086
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.0228 0.0711
Brugia malayi bHLH-PAS transcription factor 0.0038 0.0071 0.0222
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0036 0.0051 0.006
Loa Loa (eye worm) hypoxia-induced factor 1 0.0157 0.1539 0.4798
Trichomonas vaginalis glucosylceramidase, putative 0.027 0.2919 0.9086
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0044 0.0154 0.0301
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0316 0.348 1
Schistosoma mansoni hypothetical protein 0.005 0.0228 0.027
Echinococcus granulosus transcription factor btf3 0.0294 0.3208 0.3795
Trichomonas vaginalis conserved hypothetical protein 0.0294 0.3208 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0083 0.0095
Echinococcus multilocularis neuropeptide receptor A26 0.0454 0.5178 0.5178
Brugia malayi PAS domain containing protein 0.0051 0.0233 0.0727
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0149 0.1441 0.4056
Trichomonas vaginalis glucosylceramidase, putative 0.0187 0.1898 0.5852
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.0083 0.0098
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0101 0.0843 0.2628
Onchocerca volvulus Huntingtin homolog 0.0128 0.118 0.6483
Echinococcus multilocularis survival motor neuron protein 1 0.0247 0.264 0.264
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0149 0.1441 0.4056
Echinococcus multilocularis neuropeptide s receptor 0.0454 0.5178 0.5178
Trichomonas vaginalis glucosylceramidase, putative 0.027 0.2919 0.9086
Trypanosoma cruzi transcription factor btf3, putative 0.0294 0.3208 0.9206
Toxoplasma gondii hypothetical protein 0.0051 0.0234 0.0483
Schistosoma mansoni transcription factor btf3 0.0294 0.3208 0.3795
Echinococcus granulosus microtubule associated protein 2 0.0722 0.8452 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0083 0.0095
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0035 0.0034 0.5
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0036 0.0051 0.0158
Loa Loa (eye worm) inositol-1 0.0039 0.0083 0.0259
Loa Loa (eye worm) hypothetical protein 0.0036 0.0051 0.0158
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.027 0.2919 0.91
Trichomonas vaginalis glucosylceramidase, putative 0.0177 0.1781 0.5481
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0083 0.0095
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.0083 0.5
Echinococcus granulosus ubiquitin specific protease 41 0.0036 0.0051 0.006
Brugia malayi hypothetical protein 0.0171 0.1701 0.5303
Trichomonas vaginalis glucosylceramidase, putative 0.0177 0.1781 0.5481
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.0083 0.0103
Toxoplasma gondii NAC domain-containing protein 0.0294 0.3208 1
Trichomonas vaginalis glucosylceramidase, putative 0.0187 0.1898 0.5852
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0036 0.0051 0.5
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0036 0.0051 0.0051
Echinococcus granulosus neuropeptide s receptor 0.0454 0.5178 0.6126
Loa Loa (eye worm) hypothetical protein 0.0247 0.264 0.823
Trypanosoma cruzi transcription factor btf3, putative 0.0294 0.3208 0.9206
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0101 0.0843 0.2628
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0044 0.0154 0.0301
Schistosoma mansoni single-minded 0.0051 0.0233 0.0276
Brugia malayi hypothetical protein 0.0247 0.264 0.823
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0083 0.0103
Mycobacterium ulcerans hypothetical protein 0.0166 0.1648 1
Trichomonas vaginalis conserved hypothetical protein 0.0294 0.3208 1
Echinococcus multilocularis microtubule associated protein 2 0.0722 0.8452 0.8452
Echinococcus granulosus neuropeptide receptor A26 0.0454 0.5178 0.6126
Loa Loa (eye worm) hypothetical protein 0.0171 0.1701 0.5303
Schistosoma mansoni inositol monophosphatase 0.0039 0.0083 0.0098
Brugia malayi hypothetical protein 0.0128 0.118 0.3678
Schistosoma mansoni survival motor neuron protein 0.005 0.0228 0.027
Loa Loa (eye worm) hypothetical protein 0.0128 0.118 0.3678
Schistosoma mansoni aryl hydrocarbon receptor 0.0051 0.0233 0.0276
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.0083 0.0103
Mycobacterium tuberculosis Conserved hypothetical protein 0.0166 0.1648 1
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0036 0.0051 0.0051
Onchocerca volvulus Glucosylceramidase homolog 0.0177 0.1781 1
Onchocerca volvulus 0.005 0.0228 0.0916
Trichomonas vaginalis conserved hypothetical protein 0.0294 0.3208 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0101 0.0843 0.2628
Loa Loa (eye worm) hypothetical protein 0.0069 0.0453 0.1411
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0229 0.2417 0.7537
Plasmodium vivax basic transcription factor 3b, putative 0.0294 0.3208 0.5
Trichomonas vaginalis glucosylceramidase, putative 0.027 0.2919 0.9086
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0036 0.0051 0.006
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.027 0.2919 0.91
Trichomonas vaginalis glucosylceramidase, putative 0.027 0.2919 0.9086
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0036 0.0051 0.006
Schistosoma mansoni inositol monophosphatase 0.0039 0.0083 0.0098
Loa Loa (eye worm) hypothetical protein 0.0128 0.118 0.3678
Trichomonas vaginalis glucosylceramidase, putative 0.0177 0.1781 0.5481
Onchocerca volvulus Huntingtin homolog 0.0128 0.118 0.6483
Trichomonas vaginalis glucosylceramidase, putative 0.0177 0.1781 0.5481
Leishmania major basic transcription factor 3a, putative 0.0294 0.3208 0.9206
Schistosoma mansoni microtubule-associated protein tau 0.0722 0.8452 1
Entamoeba histolytica hypothetical protein 0.0294 0.3208 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0316 0.348 1
Echinococcus multilocularis transcription factor btf3 0.0294 0.3208 0.3208
Schistosoma mansoni hypothetical protein 0.0069 0.0453 0.0536
Trichomonas vaginalis glucosylceramidase, putative 0.0177 0.1781 0.5481
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.0083 0.0103
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0036 0.0051 0.006
Loa Loa (eye worm) ICD-1 protein 0.0294 0.3208 1
Trichomonas vaginalis glucosylceramidase, putative 0.0177 0.1781 0.5481
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0316 0.348 1
Brugia malayi follicle stimulating hormone receptor 0.0229 0.2417 0.7537
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0039 0.0083 0.0076
Trichomonas vaginalis glucosylceramidase, putative 0.0177 0.1781 0.5481
Echinococcus multilocularis ubiquitin specific protease 41 0.0036 0.0051 0.0051
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0054 0.0273 0.0649
Trypanosoma brucei transcription factor BTF3, putative 0.0294 0.3208 0.9206
Echinococcus multilocularis transfer RNA-Lys 0.0038 0.0071 0.0071
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0044 0.0154 0.0301
Trichomonas vaginalis glucosylceramidase, putative 0.027 0.2919 0.9086
Echinococcus granulosus single minded 2 0.0038 0.0071 0.0084
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0149 0.1441 0.4056
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.0083 0.0083
Entamoeba histolytica transcription factor BTF3, putative 0.0294 0.3208 1
Plasmodium falciparum basic transcription factor 3b, putative 0.0294 0.3208 0.5
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0044 0.0154 0.0301
Brugia malayi Inositol-1 0.0039 0.0083 0.0259
Brugia malayi beta-NAC-like protein 0.0294 0.3208 1
Brugia malayi hypoxia-induced factor 1 0.0157 0.1539 0.4798
Brugia malayi latrophilin 2 splice variant baaae 0.0069 0.0453 0.1411
Echinococcus granulosus survival motor neuron protein 1 0.0247 0.264 0.3123
Leishmania major mitochondrial DNA polymerase beta 0.0316 0.348 1
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.0083 0.0095
Loa Loa (eye worm) hypothetical protein 0.0101 0.0843 0.2628

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 14.1254 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: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 31.6228 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 Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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

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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