Detailed information for compound 286879

Basic information

Technical information
  • TDR Targets ID: 286879
  • Name: N-[(2S,3S,5S)-1-cyclohexyl-3-hydroxy-6-methyl -5-[[(2S)-3-methyl-1-oxo-1-(pyridin-2-ylmethy lamino)pentan-2-yl]carbamoyl]heptan-2-yl]pyri dine-2-carboxamide
  • MW: 579.773 | Formula: C33H49N5O4
  • H donors: 4 H acceptors: 6 LogP: 5.51 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC([C@@H](C(=O)NCc1ccccn1)NC(=O)[C@H](C(C)C)C[C@@H]([C@@H](NC(=O)c1ccccn1)CC1CCCCC1)O)C
  • InChi: 1S/C33H49N5O4/c1-5-23(4)30(33(42)36-21-25-15-9-11-17-34-25)38-31(40)26(22(2)3)20-29(39)28(19-24-13-7-6-8-14-24)37-32(41)27-16-10-12-18-35-27/h9-12,15-18,22-24,26,28-30,39H,5-8,13-14,19-21H2,1-4H3,(H,36,42)(H,37,41)(H,38,40)/t23?,26-,28-,29-,30-/m0/s1
  • InChiKey: UVPQQORJRVVVAL-DXNHQLGUSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[(1S,2S,4S)-1-(cyclohexylmethyl)-2-hydroxy-5-methyl-4-[[(1S)-2-methyl-1-(2-pyridylmethylcarbamoyl)butyl]carbamoyl]hexyl]pyridine-2-carboxamide
  • N-[(1S,2S,4S)-1-(cyclohexylmethyl)-2-hydroxy-5-methyl-4-[[[(1S)-2-methyl-1-[oxo-(2-pyridylmethylamino)methyl]butyl]amino]-oxomethyl]hexyl]-2-pyridinecarboxamide
  • N-[(1S,2S,4S)-1-(cyclohexylmethyl)-2-hydroxy-5-methyl-4-[[(1S)-2-methyl-1-(2-pyridylmethylcarbamoyl)butyl]carbamoyl]hexyl]picolinamide
  • AIDS-005328
  • AIDS005328
  • Cyclohexanehexamide, .delta.-[(2-pyridinylcarbonyl)amino]-.gamma.-hydroxy-.alpha.-(1-methylethyl)-N-[2-methyl-1-[[(2-pyridinylmethyl)amino]carbonyl]butyl]

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 protease Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) Get druggable targets OG5_131408 All targets in OG5_131408
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Mycobacterium leprae Hypothetical protein Human immunodeficiency virus type 1 protease   99 aa 86 aa 27.9 %
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Trypanosoma brucei variant surface glycoprotein (VSG), putative Human immunodeficiency virus type 1 protease   99 aa 80 aa 27.5 %
Echinococcus multilocularis Chromobox protein 3 Human immunodeficiency virus type 1 protease   99 aa 95 aa 28.4 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Giardia lamblia DNA-directed RNA polymerase subunit D Human immunodeficiency virus type 1 protease   99 aa 90 aa 27.8 %
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0294 0.0097 0.0097
Schistosoma mansoni cercarial elastase (S01 family) 0.029 0.0072 0.0072
Schistosoma mansoni cercarial elastase (S01 family) 0.029 0.0072 0.0072
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.029 0.0072 0.0072
Schistosoma mansoni cercarial elastase (S01 family) 0.029 0.0072 0.0072
Schistosoma mansoni hypothetical protein 0.0681 0.2364 0.2364
Schistosoma mansoni cercarial elastase (S01 family) 0.029 0.0072 0.0072
Schistosoma mansoni hypothetical protein 0.029 0.0072 0.0072
Loa Loa (eye worm) TK/ROR protein kinase 0.0681 0.2364 0.232
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.029 0.0072 0.0072
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.029 0.0072 0.0072
Toxoplasma gondii PAN domain-containing protein 0.1563 0.7541 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.029 0.0072 0.0072
Plasmodium falciparum cysteine repeat modular protein 1 0.0681 0.2364 0.5
Leishmania major hypothetical protein, conserved 0.0681 0.2364 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.029 0.0072 0.0072
Brugia malayi Kringle domain containing protein 0.0681 0.2364 0.232
Loa Loa (eye worm) hypothetical protein 0.1974 0.9951 1
Toxoplasma gondii PAN domain-containing protein 0.1563 0.7541 1
Schistosoma mansoni hypothetical protein 0.029 0.0072 0.0072
Trypanosoma cruzi hypothetical protein, conserved 0.0681 0.2364 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1974 0.9951 0.9951
Onchocerca volvulus 0.1684 0.8249 0.8277
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1528 0.7334 0.7334
Echinococcus granulosus tissue type plasminogen activator 0.0681 0.2364 1
Loa Loa (eye worm) hypothetical protein 0.1974 0.9951 1
Echinococcus multilocularis tissue type plasminogen activator 0.0681 0.2364 1
Onchocerca volvulus 0.0681 0.2364 0.232
Schistosoma mansoni cercarial elastase (S01 family) 0.029 0.0072 0.0072
Schistosoma mansoni cercarial elastase (S01 family) 0.029 0.0072 0.0072
Schistosoma mansoni cercarial elastase (S01 family) 0.029 0.0072 0.0072
Loa Loa (eye worm) hypothetical protein 0.0681 0.2364 0.232
Schistosoma mansoni cercarial elastase (S01 family) 0.029 0.0072 0.0072
Brugia malayi Trypsin family protein 0.1974 0.9951 1
Onchocerca volvulus 0.1974 0.9951 1
Schistosoma mansoni cercarial elastase (S01 family) 0.029 0.0072 0.0072
Mycobacterium ulcerans hypothetical protein 0.029 0.0072 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.029 0.0072 0.0072
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.029 0.0072 0.0072
Brugia malayi Protein kinase domain containing protein 0.0681 0.2364 0.232
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0681 0.2364 0.5

Activities

Activity type Activity value Assay description Source Reference
cLogP (ADMET) = 3.66 cLogP value of the compound ChEMBL. No reference
IC50 (functional) = 0.3 uM Antiviral efficacy measured by a hybrid HIV-l/vaccinia virus infected monkey cell line (HIV- l/vVK-1 infected CV- 1) which produces HIV-1 gag-pol derived polyproteins ChEMBL. No reference
Inhibition (functional) = 100 % Antiviral efficacy measured by a hybrid HIV-l/vaccinia virus infected monkey cell line (HIV- l/vVK-1 infected CV- 1) which produces HIV-1 gag-pol derived polyproteins at 10 microM concentration ChEMBL. No reference
Ki (binding) = 8 nM Evaluated for inhibitory activity against HIV-1 protease ChEMBL. No reference
Ki (binding) = 8 nM Evaluated for inhibitory activity against HIV-1 protease ChEMBL. No reference
Permeability (ADMET) = 17000000 cm s-1 Tested for the Caco-2 cell permeability ChEMBL. No reference
Permeability (ADMET) = 17000000 cm s-1 Tested for the Caco-2 cell permeability 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.

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