Detailed information for compound 1055291

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 598.176 | Formula: C30H32ClN3O4S2
  • H donors: 1 H acceptors: 4 LogP: 5.18 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=S(=O)(N([C@H]1CNC[C@@H]1N(S(=O)(=O)c1ccccc1)Cc1ccccc1)Cc1ccccc1)c1ccccc1.Cl
  • InChi: 1S/C30H31N3O4S2.ClH/c34-38(35,27-17-9-3-10-18-27)32(23-25-13-5-1-6-14-25)29-21-31-22-30(29)33(24-26-15-7-2-8-16-26)39(36,37)28-19-11-4-12-20-28;/h1-20,29-31H,21-24H2;1H/t29-,30-;/m0./s1
  • InChiKey: YSVSLNAKXAFLEZ-PNHSAAKESA-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
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1242 0.8096 1
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0084 0.0369 0.0403
Loa Loa (eye worm) apoptosis regulator protein 0.0084 0.0369 0.0661
Chlamydia trachomatis 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1242 0.8096 0.5
Echinococcus multilocularis microtubule associated protein 2 0.1403 0.9165 1
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0039 0.0065 0.008
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0092 0.042 0.0752
Loa Loa (eye worm) glutaminase 2 0.0866 0.5582 1
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.1242 0.8096 1
Echinococcus granulosus tar DNA binding protein 0.0133 0.0694 0.0757
Brugia malayi glutaminase DH11.1 0.0866 0.5582 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0043 0.0078
Schistosoma mansoni tar DNA-binding protein 0.0133 0.0694 0.0694
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1242 0.8096 0.5
Echinococcus multilocularis lysine specific demethylase 5A 0.0035 0.0041 0.0045
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.042 0.042
Schistosoma mansoni jumonji domain containing protein 0.0076 0.0311 0.0311
Schistosoma mansoni tar DNA-binding protein 0.0133 0.0694 0.0694
Loa Loa (eye worm) TAR-binding protein 0.0133 0.0694 0.1243
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0039 0.0065 0.0117
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.0076 0.0083
Schistosoma mansoni hypothetical protein 0.0084 0.0369 0.0369
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.042 0.042
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0039 0.0065 0.5
Echinococcus granulosus microtubule associated protein 2 0.1403 0.9165 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.0922 0.1652
Brugia malayi latrophilin 2 splice variant baaae 0.0036 0.0043 0.0078
Brugia malayi RNA recognition motif domain containing protein 0.0133 0.0694 0.1243
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0095 0.0442 0.0483
Echinococcus granulosus lysine specific demethylase 5A 0.0035 0.0041 0.0045
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0039 0.0065 0.0117
Echinococcus multilocularis geminin 0.0173 0.096 0.1048
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0039 0.0065 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.042 0.0458
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1242 0.8096 1
Schistosoma mansoni tar DNA-binding protein 0.0133 0.0694 0.0694
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0041 0.0041
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0278 0.1659 0.1659
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0039 0.0065 0.008
Brugia malayi hypothetical protein 0.0167 0.0922 0.1652
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.1242 0.8096 0.5
Brugia malayi Apoptosis regulator proteins, Bcl-2 family protein 0.0084 0.0369 0.0661
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.0605 0.3844 0.5
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0084 0.0369 0.0403
Brugia malayi jmjC domain containing protein 0.0035 0.0041 0.0073
Schistosoma mansoni tar DNA-binding protein 0.0133 0.0694 0.0694
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0039 0.0065 0.0117
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0084 0.0369 0.0403
Echinococcus granulosus jumonji domain containing protein 0.0041 0.0076 0.0083
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0092 0.042 0.0458
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.1242 0.8096 1
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0039 0.0065 0.008
Trichomonas vaginalis glutaminase, putative 0.0866 0.5582 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0153 0.0275
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0084 0.0369 0.0403
Loa Loa (eye worm) jmjC domain-containing protein 0.0035 0.0041 0.0073
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0095 0.0442 0.0483
Schistosoma mansoni apoptosis regulator bax 0.0084 0.0369 0.0369
Loa Loa (eye worm) jmjC domain-containing protein 0.006 0.0207 0.0371
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0153 0.0275
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.042 0.0458
Schistosoma mansoni hypothetical protein 0.0173 0.096 0.096
Onchocerca volvulus 0.0167 0.0922 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0153 0.0275
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0092 0.042 0.042
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.1242 0.8096 0.5
Schistosoma mansoni microtubule-associated protein tau 0.1403 0.9165 0.9165
Brugia malayi TAR-binding protein 0.0133 0.0694 0.1243
Schistosoma mansoni hypothetical protein 0.0084 0.0369 0.0369
Echinococcus multilocularis tar DNA binding protein 0.0133 0.0694 0.0757
Echinococcus granulosus geminin 0.0173 0.096 0.1048
Schistosoma mansoni hypothetical protein 0.0173 0.096 0.096
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0092 0.042 0.0752
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0039 0.0065 0.5
Brugia malayi jmjC domain containing protein 0.0095 0.0442 0.0792
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0153 0.0275
Loa Loa (eye worm) hypothetical protein 0.0084 0.0369 0.0661
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0039 0.0065 0.0071
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0039 0.0065 0.5
Loa Loa (eye worm) RNA binding protein 0.0133 0.0694 0.1243
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0039 0.0065 0.0071
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0092 0.042 0.0458
Schistosoma mansoni hypothetical protein 0.0084 0.0369 0.0369
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0039 0.0065 0.5
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0039 0.0065 0.0065
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0133 0.0694 0.1243
Loa Loa (eye worm) hypothetical protein 0.005 0.0139 0.0249
Giardia lamblia PHD finger protein 15 0.0029 0 0.5
Loa Loa (eye worm) glutaminase 0.0866 0.5582 1
Schistosoma mansoni tar DNA-binding protein 0.0133 0.0694 0.0694
Schistosoma mansoni hypothetical protein 0.0036 0.0043 0.0043
Schistosoma mansoni jumonji/arid domain-containing protein 0.0035 0.0041 0.0041
Schistosoma mansoni glutaminase 0.0866 0.5582 0.5582
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0039 0.0065 0.0117
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0084 0.0369 0.0369
Brugia malayi RNA binding protein 0.0133 0.0694 0.1243

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 2.15 uM Inhibition of HIV1 recombinant protease expressed in Escherichia coli ChEMBL. 18348517

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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