Detailed information for compound 420946

Basic information

Technical information
  • TDR Targets ID: 420946
  • Name: N-(2-amino-2-oxoethyl)-N-(3,3-diphenylpropyl) -2-(3,3-diphenylpropylamino)acetamide
  • MW: 519.676 | Formula: C34H37N3O2
  • H donors: 2 H acceptors: 2 LogP: 5.8 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: NC(=O)CN(C(=O)CNCCC(c1ccccc1)c1ccccc1)CCC(c1ccccc1)c1ccccc1
  • InChi: 1S/C34H37N3O2/c35-33(38)26-37(24-22-32(29-17-9-3-10-18-29)30-19-11-4-12-20-30)34(39)25-36-23-21-31(27-13-5-1-6-14-27)28-15-7-2-8-16-28/h1-20,31-32,36H,21-26H2,(H2,35,38)
  • InChiKey: RBFFTSAHMSYLAK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2-amino-2-oxo-ethyl)-N-(3,3-diphenylpropyl)-2-(3,3-diphenylpropylamino)acetamide
  • N-(2-azanyl-2-oxo-ethyl)-N-(3,3-diphenylpropyl)-2-(3,3-diphenylpropylamino)ethanamide
  • N-(2-amino-2-keto-ethyl)-N-(3,3-diphenylpropyl)-2-(3,3-diphenylpropylamino)acetamide
  • N-(2-amino-2-oxoethyl)-N-[3,3-di(phenyl)propyl]-2-[3,3-di(phenyl)propylamino]acetamide
  • N-(2-amino-2-oxo-ethyl)-N-[3,3-di(phenyl)propyl]-2-[3,3-di(phenyl)propylamino]acetamide
  • N-(2-amino-2-keto-ethyl)-N-[3,3-di(phenyl)propyl]-2-[3,3-di(phenyl)propylamino]acetamide
  • N-(2-amino-2-oxo-ethyl)-N-[3,3-di(phenyl)propyl]-2-[3,3-di(phenyl)propylamino]ethanamide

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
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0339 0 0.5
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0339 0 0.5
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0339 0 0.5
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.0502 1 0.5
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0339 0 0.5
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.0502 1 0.5
Mycobacterium ulcerans isocitrate lyase Icl 0.0502 1 0.5
Mycobacterium ulcerans isocitrate lyase AceAb 0.0502 1 0.5
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.0502 1 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0339 0 0.5

Activities

Activity type Activity value Assay description Source Reference
GI (ADMET) = 1.64 uM Cytotoxicity against human HT29 cells after 72 hrs ChEMBL. 17432841
GI (ADMET) = 1.64 uM Cytotoxicity against human HT29 cells after 72 hrs ChEMBL. 17432841
GI50 (ADMET) = 3.08 uM Cytotoxicity against human MDA-MB-231 cells after 72 hrs ChEMBL. 17432841
GI50 (ADMET) = 3.08 uM Cytotoxicity against human A549 cells after 72 hrs ChEMBL. 17432841
GI50 (ADMET) = 3.08 uM Cytotoxicity against human MDA-MB-231 cells after 72 hrs ChEMBL. 17432841
GI50 (ADMET) = 3.08 uM Cytotoxicity against human A549 cells after 72 hrs ChEMBL. 17432841
GI50 (ADMET) = 10.5 uM Cytotoxicity against human Jurkat T cells after 72 hrs ChEMBL. 17432841
GI50 (ADMET) = 10.5 uM Cytotoxicity against human Jurkat T cells after 72 hrs ChEMBL. 17432841
GI50 (ADMET) = 13.2 uM Cytotoxicity against human HL60 cells after 72 hrs ChEMBL. 17432841
GI50 (ADMET) = 13.2 uM Cytotoxicity against human HL60 cells after 72 hrs ChEMBL. 17432841
IC50 (functional) = 0.154 uM Antimitotic activity against human HeLa cells after 18 hrs ChEMBL. 17432841
IC50 (functional) = 0.154 uM Antimitotic activity against human HeLa cells after 18 hrs ChEMBL. 17432841

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 17432841

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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