Detailed information for compound 1677947

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 957.163 | Formula: C48H76N8O12
  • H donors: 8 H acceptors: 8 LogP: 6.96 Rotable bonds: 36
    Rule of 5 violations (Lipinski): 3
  • SMILES: CC([C@@H](C(=O)NNC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)NC(=O)CCCOc1ccc2c(c1)cc(cc2)OCCCC(=O)N[C@H](C(=O)NNC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C(C)C)C
  • InChi: 1S/C48H76N8O12/c1-27(2)37(41(59)53-55-43(61)39(29(5)6)51-45(63)67-47(9,10)11)49-35(57)17-15-23-65-33-21-19-31-20-22-34(26-32(31)25-33)66-24-16-18-36(58)50-38(28(3)4)42(60)54-56-44(62)40(30(7)8)52-46(64)68-48(12,13)14/h19-22,25-30,37-40H,15-18,23-24H2,1-14H3,(H,49,57)(H,50,58)(H,51,63)(H,52,64)(H,53,59)(H,54,60)(H,55,61)(H,56,62)/t37-,38-,39-,40-/m0/s1
  • InChiKey: WUAHGQMFYMBOHW-YKKXUYLKSA-N  

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
Echinococcus multilocularis polycomb protein SCMH1 0.5614 0.2886 0.483
Echinococcus granulosus histone acetyltransferase myst3 0.0861 0.0182 0.0277
Echinococcus granulosus histone acetyltransferase MYST2 0.2025 0.0844 0.1392
Loa Loa (eye worm) mbt repeat family protein 0.5842 0.3016 0.58
Schistosoma mansoni sex comb on midleg homolog 0.5614 0.2886 0.2874
Schistosoma mansoni hypothetical protein 0.6914 0.3626 0.3615
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.813 0.4318 0.4308
Echinococcus granulosus endonuclease exonuclease phosphatase 1.1013 0.5958 1
Loa Loa (eye worm) hypothetical protein 0.9658 0.5187 1
Echinococcus granulosus SAM and MBT domain containing protein 0.813 0.4318 0.7239
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.9658 0.5187 1
Echinococcus multilocularis histone acetyltransferase myst3 0.0861 0.0182 0.0277
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.2411 0.1064 0.1762
Schistosoma mansoni jumonji/arid domain-containing protein 0.1966 0.0811 0.0795
Plasmodium vivax JmjC domain containing protein 0.0614 0.0042 0.5
Loa Loa (eye worm) MBCTL1 0.2025 0.0844 0.16
Loa Loa (eye worm) jmjC domain-containing protein 0.2894 0.1339 0.2556
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0684 0.0081 0.3694
Brugia malayi jmjC domain containing protein 0.2894 0.1339 0.2556
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.2025 0.0844 0.16
Toxoplasma gondii PLU-1 family protein 0.0928 0.0221 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 1.1013 0.5958 1
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.2411 0.1064 0.1762
Echinococcus granulosus tumor suppressor p53 binding protein 1 0.6914 0.3626 0.6074
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1528 0.0562 0.0545
Echinococcus granulosus chromobox protein 2 0.4163 0.2061 0.3441
Brugia malayi mbt repeat family protein 0.9658 0.5187 1
Echinococcus multilocularis lysine specific demethylase 5A 0.1638 0.0624 0.1022
Echinococcus multilocularis chromobox protein 2 0.4163 0.2061 0.3441
Echinococcus multilocularis tumor suppressor p53 binding protein 1 0.6914 0.3626 0.6074
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.2025 0.0844 0.1392
Plasmodium falciparum JmjC domain-containing protein, putative 0.0614 0.0042 0.5
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.2025 0.0844 0.1392
Schistosoma mansoni chromobox protein 0.4163 0.2061 0.2047
Schistosoma mansoni phd finger protein 0.0861 0.0182 0.0165
Echinococcus granulosus lysine specific demethylase 5A 0.1966 0.0811 0.1336
Schistosoma mansoni jumonji/arid domain-containing protein 0.1966 0.0811 0.0795
Brugia malayi mbt repeat family protein 0.5842 0.3016 0.58
Echinococcus granulosus polycomb protein SCMH1 0.5614 0.2886 0.483
Echinococcus multilocularis histone acetyltransferase MYST2 0.2025 0.0844 0.1392
Schistosoma mansoni myelin transcription factor 1 myt1 0.2025 0.0844 0.0828
Schistosoma mansoni sex comb on midleg homolog 0.5614 0.2886 0.2874
Loa Loa (eye worm) hypothetical protein 0.2025 0.0844 0.16
Echinococcus multilocularis SAM and MBT domain containing protein 0.813 0.4318 0.7239

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of recombinant renin using Arg-Glu(EDANS)-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Thr-Lys-(DABCYL)-Arg as substrate at 10 uM by fluorimetric analysis ChEMBL. 22800535
Inhibition (binding) Inhibition of HIV1 protease dimerization expressed in Escherichia coli Rosetta(DE3) at 5 uM by 1-Anilino-8-naphthalene sulfonate-based fluorescent probe binding assay ChEMBL. 22800535
Ki (binding) = 50 nM Inhibition of HIV1 protease dimerization expressed in Escherichia coli Rosetta(DE3) using DABCYL-gamma-abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate by Zhang-Poorman kinetic analysis ChEMBL. 22800535

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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