Detailed information for compound 1594295

Basic information

Technical information
  • TDR Targets ID: 1594295
  • Name: tert-butyl N-[1-[[1-[[1-[(2-amino-2-oxoethyl) amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo propan-2-yl]amino]-3-(4-butoxyphenyl)-1-oxopr opan-2-yl]carbamate
  • MW: 611.729 | Formula: C32H45N5O7
  • H donors: 5 H acceptors: 5 LogP: 3.51 Rotable bonds: 22
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCOc1ccc(cc1)CC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)N)Cc1ccccc1)C)NC(=O)OC(C)(C)C
  • InChi: 1S/C32H45N5O7/c1-6-7-17-43-24-15-13-23(14-16-24)19-26(37-31(42)44-32(3,4)5)30(41)35-21(2)28(39)36-25(29(40)34-20-27(33)38)18-22-11-9-8-10-12-22/h8-16,21,25-26H,6-7,17-20H2,1-5H3,(H2,33,38)(H,34,40)(H,35,41)(H,36,39)(H,37,42)
  • InChiKey: LGSHIBLFLYRFNF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • tert-butyl N-[2-[[2-[[2-[(2-amino-2-oxo-ethyl)amino]-2-oxo-1-(phenylmethyl)ethyl]amino]-1-methyl-2-oxo-ethyl]amino]-1-[(4-butoxyphenyl)methyl]-2-oxo-ethyl]carbamate
  • N-[2-[[2-[[2-[(2-amino-2-oxoethyl)amino]-2-oxo-1-(phenylmethyl)ethyl]amino]-1-methyl-2-oxoethyl]amino]-1-[(4-butoxyphenyl)methyl]-2-oxoethyl]carbamic acid tert-butyl ester
  • N-[2-[[2-[[2-[(2-amino-2-keto-ethyl)amino]-1-(benzyl)-2-keto-ethyl]amino]-2-keto-1-methyl-ethyl]amino]-1-(4-butoxybenzyl)-2-keto-ethyl]carbamic acid tert-butyl ester
  • tert-butyl N-[1-[[1-[[1-[(2-amino-2-oxo-ethyl)amino]-1-oxo-3-phenyl-propan-2-yl]amino]-1-oxo-propan-2-yl]amino]-3-(4-butoxyphenyl)-1-oxo-propan-2-yl]carbamate
  • NCI60_040322

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
Wolbachia endosymbiont of Brugia malayi DNA polymerase I 0.0063 0.7448 0.5
Toxoplasma gondii 5'-3' exonuclease, N-terminal resolvase family domain-containing protein 0.0022 0.0613 1
Mycobacterium leprae PROBABLE DNA POLYMERASE I POLA 0.0063 0.7448 0.5
Trichomonas vaginalis DNA polymerase I, putative 0.0018 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0078 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0078 1 0.5
Trypanosoma brucei mitochondrial structure specific endonuclease I (SSE-1), putative 0.0044 0.4413 1
Echinococcus granulosus carboxylesterase 5A 0.0078 1 0.5
Echinococcus granulosus acetylcholinesterase 0.0078 1 0.5
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.0044 0.4413 1
Echinococcus multilocularis acetylcholinesterase 0.0078 1 0.5
Echinococcus granulosus acetylcholinesterase 0.0078 1 0.5
Plasmodium vivax 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.0044 0.4413 1
Plasmodium falciparum 5'-3' exonuclease, N-terminal resolvase-like domain, putative 0.0044 0.4413 1
Mycobacterium ulcerans DNA polymerase I 0.0063 0.7448 1
Trypanosoma cruzi mitochondrial structure specific endonuclease I (SSE-1), putative 0.0044 0.4413 1
Echinococcus multilocularis acetylcholinesterase 0.0078 1 0.5
Leishmania major mitochondrial structure specific endonuclease I (SSE-1), putative 0.0044 0.4413 1
Brugia malayi Carboxylesterase family protein 0.0078 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0078 1 1
Entamoeba histolytica DNA-directed DNA polymerase, putative 0.0018 0 0.5
Treponema pallidum DNA polymerase I (polA) 0.0063 0.7448 0.5
Loa Loa (eye worm) hypothetical protein 0.0078 1 1
Mycobacterium tuberculosis Probable DNA polymerase I PolA 0.0063 0.7448 1
Loa Loa (eye worm) carboxylesterase 0.0078 1 1
Loa Loa (eye worm) hypothetical protein 0.0078 1 1
Chlamydia trachomatis DNA polymerase I 0.0063 0.7448 0.5

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.657 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.212 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.208 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference

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

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.