Detailed information for compound 15722

Basic information

Technical information
  • TDR Targets ID: 15722
  • Name: 2,2,5,5-tetramethyl-N-[3-[(2-phenylacetyl)ami no]propyl]-1H-pyrrole-3-carboxamide
  • MW: 343.463 | Formula: C20H29N3O2
  • H donors: 3 H acceptors: 2 LogP: 1.47 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Cc1ccccc1)NCCCNC(=O)C1=CC(NC1(C)C)(C)C
  • InChi: 1S/C20H29N3O2/c1-19(2)14-16(20(3,4)23-19)18(25)22-12-8-11-21-17(24)13-15-9-6-5-7-10-15/h5-7,9-10,14,23H,8,11-13H2,1-4H3,(H,21,24)(H,22,25)
  • InChiKey: GLGWPJGAWZGNPA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2,2,5,5-tetramethyl-N-[3-[(1-oxo-2-phenylethyl)amino]propyl]-1H-pyrrole-3-carboxamide
  • 2,2,5,5-tetramethyl-N-[3-(2-phenylethanoylamino)propyl]-1H-pyrrole-3-carboxamide
  • 2,2,5,5-tetramethyl-N-[3-[(2-phenylacetyl)amino]propyl]-3-pyrroline-3-carboxamide

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
Mycobacterium leprae probable zinc metalloprotease 0.0191 0.1867 0.5
Loa Loa (eye worm) hypothetical protein 0.0191 0.1867 0.1079
Loa Loa (eye worm) hypothetical protein 0.0144 0.0949 0.0072
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0191 0.1867 0.5
Brugia malayi POT family protein 0.0252 0.3068 0.1476
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.0603 1 1
Loa Loa (eye worm) hypothetical protein 0.0144 0.0949 0.0072
Loa Loa (eye worm) hypothetical protein 0.0191 0.1867 0.1079
Echinococcus granulosus endothelin converting enzyme 1 0.0191 0.1867 0.5
Toxoplasma gondii peptidase family M13 protein 0.0191 0.1867 0.5
Loa Loa (eye worm) hypothetical protein 0.0144 0.0949 0.0072
Loa Loa (eye worm) hypothetical protein 0.0144 0.0949 0.0072
Mycobacterium ulcerans zinc metalloprotease 0.0191 0.1867 0.5
Loa Loa (eye worm) POT family protein 0.0252 0.3068 0.2396
Loa Loa (eye worm) hypothetical protein 0.0191 0.1867 0.1079
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0191 0.1867 1
Loa Loa (eye worm) hypothetical protein 0.0144 0.0949 0.0072
Loa Loa (eye worm) hypothetical protein 0.0144 0.0949 0.0072
Echinococcus multilocularis endothelin converting enzyme 1 0.0191 0.1867 0.5

Activities

Activity type Activity value Assay description Source Reference
LD50 (ADMET) = 54 mg kg-1 Acute toxicity determined after intravenal administration in mice ChEMBL. 3806567
LD50 (ADMET) = 54 mg kg-1 Acute toxicity determined after intravenal administration in mice ChEMBL. 3806567
No. of positive cases (functional) = 6 Incidence of arrhythmias in rats after a intravenal administration at 4mg/kg, expressed as no. of positive cases out of no. of tested cases (10) ChEMBL. 3806567

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

1 literature reference was collected for this gene.

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