Detailed information for compound 522241

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 635.193 | Formula: C35H43ClN4O5
  • H donors: 4 H acceptors: 4 LogP: 5.31 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOc1ccc(cc1)C[C@@H]([C@@H](C(=O)N1CCC([C@H]1C(=O)NCc1c(C)cccc1C)(C)C)O)NC(=O)c1cccc(c1Cl)N
  • InChi: 1S/C35H43ClN4O5/c1-6-45-24-15-13-23(14-16-24)19-28(39-32(42)25-11-8-12-27(37)29(25)36)30(41)34(44)40-18-17-35(4,5)31(40)33(43)38-20-26-21(2)9-7-10-22(26)3/h7-16,28,30-31,41H,6,17-20,37H2,1-5H3,(H,38,43)(H,39,42)/t28-,30-,31+/m0/s1
  • InChiKey: AORYKNYADRTLFB-LHGWWSMPSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Protease Starlite/ChEMBL 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 Protease   99 aa 102 aa 32.4 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Protease   99 aa 102 aa 32.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans adenosine deaminase 0.1115 0.4684 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.1115 0.4684 0.5
Treponema pallidum adenosine deaminase 0.1115 0.4684 0.5
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.1115 0.4684 0.5
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.1115 0.4684 0.5
Echinococcus granulosus adenosine deaminase 0.1115 0.4684 0.5
Trichomonas vaginalis adenosine deaminase, putative 0.1115 0.4684 0.5
Plasmodium vivax adenosine deaminase, putative 0.1115 0.4684 0.5
Onchocerca volvulus Adenosine deaminase homolog 0.1115 0.4684 0.5
Loa Loa (eye worm) hypothetical protein 0.1115 0.4684 1
Entamoeba histolytica adenosine deaminase, putative 0.1115 0.4684 0.5
Echinococcus multilocularis adenosine deaminase 0.1115 0.4684 0.5
Leishmania major adenine aminohydrolase 0.1115 0.4684 0.5
Plasmodium falciparum adenosine deaminase 0.1115 0.4684 0.5
Brugia malayi Adenosine/AMP deaminase family protein 0.1115 0.4684 0.5
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.1115 0.4684 0.5
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.1115 0.4684 0.5
Entamoeba histolytica adenosine deaminase, putative 0.1115 0.4684 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 63 nM Antiviral activity against HIV1 3B ChEMBL. 17981045
EC50 (functional) = 270 nM Antiviral activity against HIV1 3B in presence of 50% human serum ChEMBL. 17981045
Ki (binding) = 861 pM Inhibition of HIV1 protease ChEMBL. 17981045
Ki (binding) = 861 pM Inhibition of HIV1 protease ChEMBL. 17981045
Stabilty (ADMET) = 53 % Metabolic stability in human liver microsomes assessed as compound remaining at 5 uM in presence of NADPH by RP-HPLC ChEMBL. 17981045
Stabilty (ADMET) > 95 % Metabolic stability in human liver microsomes assessed as compound remaining at 5 uM in presence of UDPGA by RP-HPLC ChEMBL. 17981045

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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