Detailed information for compound 208018

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 538.637 | Formula: C32H34N4O4
  • H donors: 3 H acceptors: 4 LogP: 3.4 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: O[C@H]1[C@@H](Cc2ccccc2)N(Cc2ccc3c(c2)cn[nH]3)C(=O)N2[C@@]3([C@H]1O)CC[C@@H]2[C@@H](C3)OCc1ccccc1
  • InChi: 1S/C32H34N4O4/c37-29-27(16-21-7-3-1-4-8-21)35(19-23-11-12-25-24(15-23)18-33-34-25)31(39)36-26-13-14-32(36,30(29)38)17-28(26)40-20-22-9-5-2-6-10-22/h1-12,15,18,26-30,37-38H,13-14,16-17,19-20H2,(H,33,34)/t26-,27-,28-,29+,30+,32+/m1/s1
  • InChiKey: GXHKBYHBPCOSML-KAHMAFICSA-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 Human immunodeficiency virus type 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 Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
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 %
Trypanosoma brucei variant surface glycoprotein (VSG), putative Human immunodeficiency virus type 1 protease   99 aa 80 aa 27.5 %
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 %
Echinococcus multilocularis Chromobox protein 3 Human immunodeficiency virus type 1 protease   99 aa 95 aa 28.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0104 0.0424 0.0408
Echinococcus multilocularis GPCR, family 2 0.0062 0.0211 0.0194
Loa Loa (eye worm) hypothetical protein 0.0195 0.0879 0.0879
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.2012 1 1
Trypanosoma cruzi ribonucleoside-diphosphate reductase small chain, putative 0.014 0.0606 0.059
Mycobacterium ulcerans transcriptional regulator NrdR 0.0242 0.1114 0.1127
Echinococcus multilocularis integrin beta 2 0.0235 0.1079 0.1064
Entamoeba histolytica DNA repair protein RAD51, putative 0.0023 0.0017 0.5
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.2012 1 1
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0543 0.2627 0.2615
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.2012 1 1
Loa Loa (eye worm) hypothetical protein 0.0062 0.0211 0.0211
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0195 0.0879 0.0879
Echinococcus multilocularis ribonucleoside diphosphate reductase subunit 0.014 0.0606 0.059
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.2012 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.102 0.5021 0.5013
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0278 0.1295 0.128
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0062 0.0211 0.0194
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0062 0.0211 0.0194
Echinococcus granulosus disks large 3 0.0024 0.002 0.0003
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0062 0.0211 0.0194
Loa Loa (eye worm) lethal(1)discs large-1 tumor suppressor 0.0022 0.0014 0.0014
Schistosoma mansoni serine-type protease inhibitor 0.0436 0.2087 0.2074
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.1771 0.8787 1
Mycobacterium tuberculosis Probable transcriptional regulatory protein NrdR 0.0242 0.1114 0.0621
Plasmodium falciparum ribonucleoside-diphosphate reductase small chain, putative 0.014 0.0606 0.0473
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.2012 1 1
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1528 0.7568 0.7564
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.2012 1 1
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.2012 1 1
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.014 0.0606 0.0473
Schistosoma mansoni hypothetical protein 0.0062 0.0211 0.0194
Loa Loa (eye worm) ribonucleotide reductase M2 B 0.014 0.0606 0.0606
Trypanosoma cruzi ribonucleoside-diphosphate reductase small chain, putative 0.014 0.0606 0.059
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.2012 1 1
Schistosoma mansoni ribonucleoside-diphosphate reductase small chain 0.014 0.0606 0.059
Echinococcus granulosus integrin beta 2 0.0235 0.1079 0.1064
Schistosoma mansoni serine-type protease inhibitor 0.0436 0.2087 0.2074
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.2012 1 1
Schistosoma mansoni hypothetical protein 0.0133 0.057 0.0554
Brugia malayi Kelch motif family protein 0.0048 0.0143 0.0126
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.014 0.0606 0.0473
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.2012 1 1
Chlamydia trachomatis transcriptional repressor NrdR 0.0242 0.1114 0.0541
Echinococcus granulosus GPCR family 2 0.0062 0.0211 0.0194
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.014 0.0606 0.0473
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.2012 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.102 0.5021 0.5013
Brugia malayi Guanylate kinase family protein 0.0026 0.0033 0.0016
Trypanosoma brucei RNA helicase, putative 0.0104 0.0424 0.0288
Schistosoma mansoni hypothetical protein 0.0062 0.0211 0.0194
Echinococcus granulosus ribonucleoside diphosphate reductase subunit 0.014 0.0606 0.059
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain, putative 0.014 0.0606 0.0473
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.1771 0.8787 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0062 0.0211 0.0194
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0062 0.0211 0.0194
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0048 0.0143 0.0143
Schistosoma mansoni hypothetical protein 0.0062 0.0211 0.0194
Brugia malayi ribonucleotide reductase 2 0.014 0.0606 0.059
Brugia malayi latrophilin 2 splice variant baaae 0.0133 0.057 0.0554
Brugia malayi Latrophilin receptor protein 2 0.0062 0.0211 0.0194
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.1771 0.8787 1
Mycobacterium leprae conserved hypothetical protein 0.0242 0.1114 0.1127
Brugia malayi hypothetical protein 0.0048 0.0143 0.0126
Leishmania major ribonucleoside-diphosphate reductase small chain, putative 0.014 0.0606 0.059
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0195 0.0879 0.0863
Schistosoma mansoni cell polarity protein 0.0024 0.002 0.0003
Brugia malayi Calcitonin receptor-like protein seb-1 0.0195 0.0879 0.0863
Toxoplasma gondii ribonucleoside-diphosphate reductase small subunit 0.014 0.0606 0.059
Loa Loa (eye worm) hypothetical protein 0.0133 0.057 0.057
Schistosoma mansoni integrin beta subunit 0.0187 0.0838 0.0822
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.1771 0.8787 1
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.0637 0.3096 0.3044
Loa Loa (eye worm) rad51 0.0023 0.0017 0.0017
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.1771 0.8787 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0062 0.0211 0.0211
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.2012 1 1
Plasmodium vivax ribonucleoside-diphosphate reductase small chain, putative 0.014 0.0606 0.0473
Echinococcus multilocularis disks large 3 0.0024 0.002 0.0003
Loa Loa (eye worm) hypothetical protein 0.0048 0.0143 0.0143
Loa Loa (eye worm) integrin beta-2 0.0317 0.1491 0.1491
Brugia malayi Integrin beta pat-3 precursor 0.0317 0.1491 0.1477
Leishmania major ribonucleoside-diphosphate reductase small chain, putative 0.014 0.0606 0.059
Schistosoma mansoni hypothetical protein 0.0062 0.0211 0.0194

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.009 uM Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC ChEMBL. 9934481
Ki (binding) = 0.009 uM Compound was tested for the inhibition of HIV-1 protease by assaying the cleavage of a fluorescent peptide using HPLC ChEMBL. 9934481

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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