Detailed information for compound 1874380

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 380.417 | Formula: C20H16N2O4S
  • H donors: 0 H acceptors: 2 LogP: 2.41 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)C1C2c3ccccc3OC1(C)N=c1n2c(=O)/c(=C\c2ccoc2)/s1
  • InChi: 1S/C20H16N2O4S/c1-11(23)16-17-13-5-3-4-6-14(13)26-20(16,2)21-19-22(17)18(24)15(27-19)9-12-7-8-25-10-12/h3-10,16-17H,1-2H3/b15-9+
  • InChiKey: YNVOFVVOTHCGJD-OQLLNIDSSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Bacillus subtilis 4'-phosphopantetheinyl transferase ffp Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus multilocularis L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
Cryptosporidium hominis proteinx0005 Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Onchocerca volvulus Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum expressed protein Get druggable targets OG5_129301 All targets in OG5_129301
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Cryptosporidium parvum phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase Get druggable targets OG5_129301 All targets in OG5_129301
Schistosoma japonicum ko:K00142 aminoadipate-semialdehyde dehydrogenase [EC1.2.1.31], putative Get druggable targets OG5_129301 All targets in OG5_129301
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus L aminoadipate semialdehyde Get druggable targets OG5_129301 All targets in OG5_129301
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Entamoeba histolytica hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 198 aa 28.3 %
Trichomonas vaginalis conserved hypothetical protein 4'-phosphopantetheinyl transferase ffp   224 aa 197 aa 22.3 %
Onchocerca volvulus 4'-phosphopantetheinyl transferase ffp   224 aa 186 aa 26.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Candida albicans aminoadipate-semialdehyde dehydrogenase small subunit 4'-phosphopantetheinyl transferase ffp   224 aa 183 aa 27.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0078 0.021 0.021
Echinococcus multilocularis L aminoadipate semialdehyde 0.01 0.0458 0.0253
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0078 0.021 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0078 0.021 0.021
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0078 0.021 0.5
Loa Loa (eye worm) hypothetical protein 0.01 0.0458 0.0253
Entamoeba histolytica prolyl oligopeptidase family protein 0.0078 0.021 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.1327 0.1141
Brugia malayi hypothetical protein 0.0286 0.247 0.247
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0329 0.2942 0.2791
Echinococcus multilocularis muscleblind protein 0.018 0.1327 0.1141
Loa Loa (eye worm) hypothetical protein 0.0286 0.247 0.2308
Giardia lamblia Alanyl dipeptidyl peptidase 0.0078 0.021 0.5
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0078 0.021 0.5
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0078 0.021 0.021
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0979 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.247 0.2308
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0078 0.021 0.021
Echinococcus multilocularis muscleblind protein 1 0.018 0.1327 0.1141
Echinococcus granulosus muscleblind protein 0.018 0.1327 0.1141
Brugia malayi prolyl oligopeptidase family protein 0.0078 0.021 0.021
Onchocerca volvulus Prolyl endopeptidase homolog 0.0078 0.021 0.021
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0329 0.2942 0.2942
Plasmodium vivax hypothetical protein, conserved 0.0078 0.021 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0329 0.2942 1
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.247 0.2308
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0078 0.021 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0078 0.021 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.0979 1 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0329 0.2942 1
Brugia malayi hypothetical protein 0.0251 0.2099 0.2099
Brugia malayi aminoadipate-semialdehyde dehydrogenase-phosphopantetheinyl transferase 0.01 0.0458 0.0458
Onchocerca volvulus 0.01 0.0458 0.0458
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0329 0.2942 1
Entamoeba histolytica hypothetical protein, conserved 0.0078 0.021 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0078 0.021 0.021
Echinococcus granulosus L aminoadipate semialdehyde 0.01 0.0458 0.0253
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0979 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0329 0.2942 1
Loa Loa (eye worm) hypothetical protein 0.0251 0.2099 0.193
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0979 1 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0078 0.021 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0078 0.021 0.021
Entamoeba histolytica prolyl oligopeptidase family protein 0.0078 0.021 0.5
Schistosoma mansoni aminoadipate-semialdehyde dehydrogenase 0.01 0.0458 0.0458
Echinococcus granulosus Dipeptidyl peptidase 9 0.0329 0.2942 0.2791
Plasmodium falciparum peptidase, putative 0.0078 0.021 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.1327 0.1141
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0078 0.021 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0979 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0078 0.021 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0078 0.021 0.5
Mycobacterium tuberculosis Probable peptidase 0.0078 0.021 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0329 0.2942 1
Trichomonas vaginalis conserved hypothetical protein 0.0078 0.021 0.5
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0329 0.2942 1
Brugia malayi Muscleblind-like protein 0.018 0.1327 0.1327
Brugia malayi prolyl oligopeptidase family protein 0.0329 0.2942 0.2942

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7375 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 0.8913 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 19.9526 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.1189 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) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Fluorescein Labeled MLL-derived Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 100 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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.