Detailed information for compound 1454991

Basic information

Technical information
  • TDR Targets ID: 1454991
  • Name: 2-bis(1-methylpyrrol-2-yl)phosphoryl-1-methyl pyrrole
  • MW: 287.297 | Formula: C15H18N3OP
  • H donors: 0 H acceptors: 1 LogP: 1.28 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1cccc1P(=O)(c1cccn1C)c1cccn1C
  • InChi: 1S/C15H18N3OP/c1-16-10-4-7-13(16)20(19,14-8-5-11-17(14)2)15-9-6-12-18(15)3/h4-12H,1-3H3
  • InChiKey: GVPONYBUXVCKFB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-bis(1-methylpyrrol-2-yl)phosphoryl-1-methyl-pyrrole
  • 2-[bis(1-methyl-2-pyrrolyl)phosphoryl]-1-methylpyrrole
  • MLS000060376
  • SMR000065459
  • T0500-6318

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

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
Plasmodium falciparum peptidase, putative 0.0194 0 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0824 0.2791 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0824 0.2791 1
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0194 0 0.5
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0824 0.2791 0.2791
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.2451 1 1
Entamoeba histolytica hypothetical protein, conserved 0.0194 0 0.5
Echinococcus granulosus Dipeptidyl peptidase 9 0.0824 0.2791 0.2791
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0194 0 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0194 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0194 0 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0824 0.2791 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0194 0 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0824 0.2791 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0194 0 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.2451 1 1
Loa Loa (eye worm) prolyl oligopeptidase 0.2451 1 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.2451 1 1
Brugia malayi hypothetical protein 0.063 0.193 0.193
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0194 0 0.5
Mycobacterium tuberculosis Probable peptidase 0.0194 0 0.5
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0194 0 0.5
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0824 0.2791 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0824 0.2791 0.2791
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0824 0.2791 1
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0194 0 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.2451 1 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0194 0 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0194 0 0.5
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0194 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0194 0 0.5
Giardia lamblia Alanyl dipeptidyl peptidase 0.0194 0 0.5
Loa Loa (eye worm) hypothetical protein 0.063 0.193 0.193
Brugia malayi prolyl oligopeptidase family protein 0.0824 0.2791 0.2791

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4654 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) = 0.7079 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.609 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) 13.1154 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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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