Detailed information for compound 1443896

Basic information

Technical information
  • TDR Targets ID: 1443896
  • Name: 4,5-dimethoxy-2-[[2-(4-methylpyrimidin-2-yl)s ulfanylacetyl]amino]benzoic acid
  • MW: 363.388 | Formula: C16H17N3O5S
  • H donors: 2 H acceptors: 5 LogP: 2.37 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(NC(=O)CSc2nccc(n2)C)c(cc1OC)C(=O)O
  • InChi: 1S/C16H17N3O5S/c1-9-4-5-17-16(18-9)25-8-14(20)19-11-7-13(24-3)12(23-2)6-10(11)15(21)22/h4-7H,8H2,1-3H3,(H,19,20)(H,21,22)
  • InChiKey: FSMFQZAADUATJZ-UHFFFAOYSA-N  

Network

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Synonyms

  • 4,5-dimethoxy-2-[[2-[(4-methyl-2-pyrimidinyl)thio]-1-oxoethyl]amino]benzoic acid
  • 4,5-dimethoxy-2-[[2-[(4-methylpyrimidin-2-yl)thio]acetyl]amino]benzoic acid
  • 4,5-dimethoxy-2-[2-(4-methylpyrimidin-2-yl)sulfanylethanoylamino]benzoic acid
  • 4,5-Dimethoxy-2-[2-(4-methyl-pyrimidin-2-ylsulfanyl)-acetylamino]-benzoic acid
  • MLS000033015
  • SMR000002146
  • ASN 03212333

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
Toxoplasma gondii proteasome subunit beta type, putative 0.035 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.035 1 1
Plasmodium falciparum proteasome subunit beta type-5 0.035 1 1
Trypanosoma brucei proteasome subunit beta type-5, putative 0.035 1 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.035 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.035 1 1
Echinococcus granulosus proteasome prosome macropain 0.035 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0218 0.38 0.38
Mycobacterium leprae proteasome (beta subunit) PrcB 0.035 1 0.5
Mycobacterium ulcerans proteasome PrcB 0.035 1 0.5
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.035 1 1
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.035 1 0.5
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0218 0.38 0.38
Trypanosoma brucei proteasome beta 6 subunit 0.0218 0.38 0.38
Giardia lamblia Proteasome subunit beta type 1 0.0218 0.38 0.38
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.035 1 1
Plasmodium vivax proteasome subunit beta type-1, putative 0.0218 0.38 0.38
Plasmodium vivax proteasome subunit beta type-5, putative 0.035 1 1
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0218 0.38 0.38
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.035 1 1
Leishmania major proteasome beta 5 subunit, putative 0.035 1 1
Brugia malayi proteasome subunit beta type 1 0.0218 0.38 0.38
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0218 0.38 0.38
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0218 0.38 0.38
Giardia lamblia Proteasome subunit beta type 5 precursor 0.035 1 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0218 0.38 0.38
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0218 0.38 0.38
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0218 0.38 0.38
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0218 0.38 0.38
Echinococcus multilocularis proteasome (prosome, macropain) 0.035 1 1
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0218 0.38 0.38
Loa Loa (eye worm) proteasome subunit beta type 1 0.0218 0.38 0.38

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.1961 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 63.0957 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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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