Detailed information for compound 1426778

Basic information

Technical information
  • TDR Targets ID: 1426778
  • Name: ethyl 2,4-dimethyl-5-[2-(1-phenyltetrazol-5-y l)sulfanylacetyl]-1H-pyrrole-3-carboxylate
  • MW: 385.44 | Formula: C18H19N5O3S
  • H donors: 1 H acceptors: 5 LogP: 3.59 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(C)[nH]c(c1C)C(=O)CSc1nnnn1c1ccccc1
  • InChi: 1S/C18H19N5O3S/c1-4-26-17(25)15-11(2)16(19-12(15)3)14(24)10-27-18-20-21-22-23(18)13-8-6-5-7-9-13/h5-9,19H,4,10H2,1-3H3
  • InChiKey: AIQXDIVCWNHJEF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2,4-dimethyl-5-[1-oxo-2-[(1-phenyl-5-tetrazolyl)thio]ethyl]-1H-pyrrole-3-carboxylic acid ethyl ester
  • 2,4-dimethyl-5-[2-[(1-phenyltetrazol-5-yl)thio]acetyl]-1H-pyrrole-3-carboxylic acid ethyl ester
  • ethyl 2,4-dimethyl-5-[2-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethanoyl]-1H-pyrrole-3-carboxylate
  • ST5051598
  • ZINC00628632
  • MLS000098018
  • SMR000065662

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
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0016 0 0.5
Schistosoma mansoni hypothetical protein 0.0112 0.6491 1
Brugia malayi Latrophilin receptor protein 2 0.0052 0.2418 0.2418
Echinococcus granulosus GPCR family 2 0.0052 0.2418 0.6652
Schistosoma mansoni hypothetical protein 0.0052 0.2418 0.3725
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0052 0.2418 0.6652
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0164 1 1
Schistosoma mansoni tar DNA-binding protein 0.007 0.3635 0.56
Loa Loa (eye worm) hypothetical protein 0.0164 1 1
Schistosoma mansoni tar DNA-binding protein 0.007 0.3635 0.56
Brugia malayi RNA binding protein 0.007 0.3635 0.3635
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.007 0.3635 0.3635
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0 0.5
Brugia malayi RNA recognition motif domain containing protein 0.007 0.3635 0.3635
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0052 0.2418 0.6652
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0052 0.2418 0.2418
Loa Loa (eye worm) hypothetical protein 0.0052 0.2418 0.2418
Echinococcus multilocularis tar DNA binding protein 0.007 0.3635 1
Echinococcus multilocularis GPCR, family 2 0.0052 0.2418 0.6652
Brugia malayi latrophilin 2 splice variant baaae 0.0112 0.6491 0.6491
Brugia malayi TAR-binding protein 0.007 0.3635 0.3635
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0016 0 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0052 0.2418 0.2418
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0016 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.007 0.3635 0.56
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0 0.5
Schistosoma mansoni hypothetical protein 0.0052 0.2418 0.3725
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0052 0.2418 0.6652
Brugia malayi Calcitonin receptor-like protein seb-1 0.0164 1 1
Loa Loa (eye worm) hypothetical protein 0.0112 0.6491 0.6491
Schistosoma mansoni hypothetical protein 0.0052 0.2418 0.3725
Schistosoma mansoni tar DNA-binding protein 0.007 0.3635 0.56
Loa Loa (eye worm) RNA binding protein 0.007 0.3635 0.3635
Loa Loa (eye worm) TAR-binding protein 0.007 0.3635 0.3635
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.007 0.3635 0.56
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0052 0.2418 0.6652
Echinococcus granulosus tar DNA binding protein 0.007 0.3635 1
Schistosoma mansoni hypothetical protein 0.0052 0.2418 0.3725
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0 0.5
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0016 0 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0065 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) 20.5962 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) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 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
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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.