Detailed information for compound 1443576

Basic information

Technical information
  • TDR Targets ID: 1443576
  • Name: (3R)-4-amino-3-methylbutanoic acid; naphthale ne-1,5-disulfonic acid
  • MW: 522.59 | Formula: C20H30N2O10S2
  • H donors: 6 H acceptors: 10 LogP: -4.74 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 3
  • SMILES: OS(=O)(=O)c1cccc2c1cccc2S(=O)(=O)O.C[C@@H](CN)CC(=O)O.C[C@@H](CN)CC(=O)O
  • InChi: 1S/C10H8O6S2.2C5H11NO2/c11-17(12,13)9-5-1-3-7-8(9)4-2-6-10(7)18(14,15)16;2*1-4(3-6)2-5(7)8/h1-6H,(H,11,12,13)(H,14,15,16);2*4H,2-3,6H2,1H3,(H,7,8)/t;2*4-/m.11/s1
  • InChiKey: XDPUYXWLPXNCDY-NBVPFJNHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3R)-4-amino-3-methyl-butanoic acid; naphthalene-1,5-disulfonic acid
  • (3R)-4-amino-3-methyl-butyric acid; naphthalene-1,5-disulfonic acid
  • NCGC00025364-01
  • Tocris-0386

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0402 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0402 1 1
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.015 0.1661 0.1661
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.015 0.1661 0.1661
Plasmodium falciparum proteasome subunit beta type-5 0.0402 1 1
Plasmodium falciparum proteasome subunit beta type-1, putative 0.015 0.1661 0.1661
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0402 1 0.5
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.015 0.1661 0.1661
Brugia malayi proteasome subunit beta type 1 0.015 0.1661 0.1661
Echinococcus granulosus proteasome prosome macropain subunit beta 0.015 0.1661 0.1661
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.015 0.1661 0.1661
Echinococcus multilocularis proteasome (prosome, macropain) 0.0402 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0402 1 1
Toxoplasma gondii proteasome subunit beta type 1, putative 0.015 0.1661 0.1661
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0402 1 1
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0402 1 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0402 1 1
Plasmodium vivax proteasome subunit beta type-1, putative 0.015 0.1661 0.1661
Loa Loa (eye worm) proteasome subunit beta type 1 0.015 0.1661 0.1661
Giardia lamblia Proteasome subunit beta type 1 0.015 0.1661 0.1661
Entamoeba histolytica proteasome subunit beta type 1, putative 0.015 0.1661 0.1661
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0402 1 0.5
Toxoplasma gondii proteasome subunit beta type, putative 0.0402 1 1
Plasmodium vivax proteasome subunit beta type-5, putative 0.0402 1 1
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0402 1 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.015 0.1661 0.1661
Echinococcus granulosus proteasome prosome macropain 0.0402 1 1
Trypanosoma brucei proteasome beta 6 subunit 0.015 0.1661 0.1661
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0402 1 1
Leishmania major proteasome beta 5 subunit, putative 0.0402 1 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.015 0.1661 0.1661
Mycobacterium ulcerans proteasome PrcB 0.0402 1 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 39.81071706 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) = 39.7164 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] 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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