Detailed information for compound 1731624

Basic information

Technical information
  • TDR Targets ID: 1731624
  • Name: N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phen ylethyl]amino]butan-2-yl]-N',N'-dipropylbenze ne-1,3-dicarboxamide
  • MW: 515.686 | Formula: C32H41N3O3
  • H donors: 3 H acceptors: 3 LogP: 5.32 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCN(C(=O)c1cccc(c1)C(=O)N[C@H]([C@@H](CN[C@@H](c1ccccc1)C)O)Cc1ccccc1)CCC
  • InChi: 1S/C32H41N3O3/c1-4-19-35(20-5-2)32(38)28-18-12-17-27(22-28)31(37)34-29(21-25-13-8-6-9-14-25)30(36)23-33-24(3)26-15-10-7-11-16-26/h6-18,22,24,29-30,33,36H,4-5,19-21,23H2,1-3H3,(H,34,37)/t24-,29+,30-/m1/s1
  • InChiKey: ZTBGLXWPXRXVOK-NRSKXHDUSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(1S,2R)-2-hydroxy-3-[[(1R)-1-phenylethyl]amino]-1-(phenylmethyl)propyl]-N',N'-dipropyl-benzene-1,3-dicarboxamide
  • N-[(1S,2R)-2-hydroxy-3-[[(1R)-1-phenylethyl]amino]-1-(phenylmethyl)propyl]-N',N'-dipropylbenzene-1,3-dicarboxamide
  • N-[(1S,2R)-1-(benzyl)-2-hydroxy-3-[[(1R)-1-phenylethyl]amino]propyl]-N',N'-dipropyl-isophthalamide
  • N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1R)-1-phenylethyl]amino]butan-2-yl]-N',N'-dipropyl-benzene-1,3-dicarboxamide

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 granulosus insulin receptor 0.0127355 0.259656 0.252329
Echinococcus multilocularis epidermal growth factor receptor 0.00579318 0.0413749 0.0318871
Brugia malayi Protein kinase domain containing protein 0.0070451 0.0807377 0.143523
Schistosoma mansoni tyrosine kinase 0.00579318 0.0413749 0.0318871
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0139738 0.298589 0.937844
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0100078 0.17389 0.5
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0142855 0.30839 1
Brugia malayi Protein kinase domain containing protein 0.0127355 0.259656 0.795887
Schistosoma mansoni biogenic amine (5HT) receptor 0.0362818 1 1
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.00579318 0.0413749 0.0318871
Echinococcus granulosus biogenic amine 5HT receptor 0.0362818 1 1
Trypanosoma brucei acetyl-CoA carboxylase 0.0142855 0.30839 1
Onchocerca volvulus 0.0145159 0.315636 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.00478897 0.00980032 0.5
Loa Loa (eye worm) hypothetical protein 0.0145159 0.315636 1
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0362818 1 1
Echinococcus granulosus acetyl coenzyme A carboxylase 1 0.0142855 0.30839 0.301545
Schistosoma mansoni tyrosine kinase 0.0127355 0.259656 0.252329
Schistosoma mansoni acetyl-CoA carboxylase 0.0142855 0.30839 0.301545
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.00478897 0.00980032 0.5
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.00478897 0.00980032 0.5
Trypanosoma cruzi acetyl-CoA carboxylase 0.00949649 0.157815 1
Schistosoma mansoni tyrosine kinase 0.00569041 0.0381436 0.0286238
Schistosoma mansoni tyrosine kinase 0.00569041 0.0381436 0.0286238
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0142855 0.30839 0.301545
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.00478897 0.00980032 0.5
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0127355 0.259656 0.252329
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.00478897 0.00980032 0.5
Loa Loa (eye worm) TK/INSR protein kinase 0.0127355 0.259656 0.795887
Leishmania major acetyl-CoA carboxylase, putative 0.0142855 0.30839 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.00478897 0.00980032 0.5
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0100078 0.17389 0.5
Echinococcus multilocularis insulin receptor 0.0127355 0.259656 0.252329
Schistosoma mansoni tyrosine kinase 0.0127355 0.259656 0.252329
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0127355 0.259656 0.252329
Mycobacterium ulcerans pyruvate carboxylase 0.00478897 0.00980032 0.5
Schistosoma mansoni tyrosine kinase 0.00579318 0.0413749 0.0318871
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0142855 0.30839 1
Schistosoma mansoni tyrosine kinase 0.00579318 0.0413749 0.0318871
Echinococcus granulosus epidermal growth factor receptor 0.00579318 0.0413749 0.0318871
Echinococcus multilocularis epidermal growth factor receptor 0.00579318 0.0413749 0.0318871
Echinococcus granulosus epidermal growth factor receptor 0.00579318 0.0413749 0.0318871
Brugia malayi Carboxyl transferase domain containing protein 0.0139738 0.298589 0.937844
Schistosoma mansoni tyrosine kinase 0.00569041 0.0381436 0.0286238
Brugia malayi hypothetical protein 0.0145159 0.315636 1
Loa Loa (eye worm) hypothetical protein 0.00694233 0.0775064 0.131741
Chlamydia trachomatis biotin carboxylase 0.00447728 0 0.5
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.00478897 0.00980032 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) < 3.1 nM Antimalarial activity against chloroquine-sensitive Plasmodium falciparum NF54 infected in RBC after 48 hrs by [3H]hypoxanthine incorporation assay in presence of 0.5 % albumax ChEMBL. 23260352
IC50 (functional) > 500 nM Antimalarial activity against GFP-transfected Plasmodium berghei ANKA in mouse blood assessed as inhibition of schizont maturation compound incubated for 16 hrs followed by 8 hrs of [3H]hypoxanthine incorporation ChEMBL. 23260352
Stabilty (ADMET) > 1250 uL/min.mg Metabolic stability in mouse liver microsomes ChEMBL. 23260352

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium berghei ChEMBL23 23260352
Plasmodium falciparum ChEMBL23 23260352

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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