Detailed information for compound 1472949

Basic information

Technical information
  • TDR Targets ID: 1472949
  • Name: STOCK2S-76402
  • MW: 379.406 | Formula: C22H21NO5
  • H donors: 0 H acceptors: 4 LogP: 2.29 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CN1C(=O)C2C(C1=O)C1C=CC2C2C1C2)OC(C(=O)c1ccccc1)C
  • InChi: 1S/C22H21NO5/c1-11(20(25)12-5-3-2-4-6-12)28-17(24)10-23-21(26)18-13-7-8-14(16-9-15(13)16)19(18)22(23)27/h2-8,11,13-16,18-19H,9-10H2,1H3
  • InChiKey: JHOBKPSSCGRTAN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • MLS001047219
  • SMR000427579

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei hypothetical protein, conserved 0.062 0.2607 0.3111
Onchocerca volvulus Dipeptidase C homolog 0.0135 0 0.5
Toxoplasma gondii methionine aminopeptidase 0.1693 0.8379 1
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.1693 0.8379 0.8379
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0135 0 0.5
Wolbachia endosymbiont of Brugia malayi methionine aminopeptidase 0.1073 0.5043 1
Onchocerca volvulus FACT complex subunit SPT16 homolog 0.0135 0 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0135 0 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0135 0 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0135 0 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0135 0 0.5
Treponema pallidum methionine aminopeptidase (map) 0.1073 0.5043 1
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.1693 0.8379 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0135 0 0.5
Mycobacterium ulcerans methionine aminopeptidase MapB 0.1073 0.5043 1
Brugia malayi MH2 domain containing protein 0.0144 0.0047 0.0056
Toxoplasma gondii methionine aminopeptidase 0.1073 0.5043 0.6018
Giardia lamblia Xaa-Pro dipeptidase 0.0135 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.062 0.2607 0.3111
Entamoeba histolytica methionine aminopeptidase, putative 0.0135 0 0.5
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.1073 0.5043 0.5043
Schistosoma mansoni microtubule-associated protein tau 0.1994 1 1
Leishmania major hypothetical protein, conserved 0.062 0.2607 0.3111
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0135 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0047 0.0056
Entamoeba histolytica peptidase, putative 0.0135 0 0.5
Entamoeba histolytica aminopeptidase, putative 0.0135 0 0.5
Brugia malayi Methionine aminopeptidase protein type I 0.1693 0.8379 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0135 0 0.5
Echinococcus multilocularis microtubule associated protein 2 0.1994 1 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0135 0 0.5
Trypanosoma brucei metallo- peptidase, Clan MG, Family M24 0.1693 0.8379 1
Leishmania major methionine aminopeptidase, putative,metallo-peptidase, Clan MG, Family M24 0.1693 0.8379 1
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) 0.1073 0.5043 1
Echinococcus granulosus methionyl aminopeptidase 1 M24 family 0.1693 0.8379 0.8379
Chlamydia trachomatis methionine aminopeptidase 0.1073 0.5043 1
Giardia lamblia Methionine aminopeptidase 0.0135 0 0.5
Mycobacterium tuberculosis Methionine aminopeptidase MapB (map) (peptidase M) 0.1073 0.5043 1
Plasmodium vivax methionine aminopeptidase 1a, putative 0.1073 0.5043 0.6018
Plasmodium falciparum HP12 protein homolog, putative 0.062 0.2607 0.3111
Mycobacterium ulcerans methionine aminopeptidase 0.1073 0.5043 1
Trypanosoma brucei methionine aminopeptidase, putative 0.1693 0.8379 1
Entamoeba histolytica hypothetical protein, conserved 0.0135 0 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0135 0 0.5
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0135 0 0.5
Mycobacterium leprae PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) 0.1073 0.5043 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0135 0 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0135 0 0.5
Entamoeba histolytica Xaa-Pro dipeptidase, putative 0.0135 0 0.5
Toxoplasma gondii methionine aminopeptidase, type i, putative 0.1073 0.5043 0.6018
Plasmodium falciparum methionine aminopeptidase 1a, putative 0.1073 0.5043 0.6018
Plasmodium vivax hypothetical protein, conserved 0.062 0.2607 0.3111
Onchocerca volvulus 0.0135 0 0.5
Loa Loa (eye worm) methionine aminopeptidase type I 0.1693 0.8379 1
Mycobacterium tuberculosis Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) 0.1073 0.5043 1
Trypanosoma cruzi hypothetical protein, conserved 0.062 0.2607 0.3111
Trypanosoma brucei methionine aminopeptidase, type I, putative 0.1693 0.8379 1
Trypanosoma cruzi metallo- peptidase, Clan MG, Family M24 0.1693 0.8379 1
Plasmodium falciparum methionine aminopeptidase 1b, putative 0.1693 0.8379 1
Giardia lamblia Xaa-Pro dipeptidase 0.0135 0 0.5
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0135 0 0.5
Toxoplasma gondii hypothetical protein 0.062 0.2607 0.3111
Echinococcus multilocularis methionyl aminopeptidase 1 (M24 family) 0.1073 0.5043 0.5043
Plasmodium vivax methionine aminopeptidase 1b, putative 0.1693 0.8379 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0047 0.0056
Schistosoma mansoni methionyl aminopeptidase 1 (M24 family) 0.1073 0.5043 0.5043

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 11.2202 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) 29.081 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (binding) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.