Detailed information for compound 1553856

Basic information

Technical information
  • TDR Targets ID: 1553856
  • Name: EU-0096506
  • MW: 274.315 | Formula: C15H18N2O3
  • H donors: 0 H acceptors: 2 LogP: 1.76 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)CN1N=C(CCC1=O)c1ccc(cc1)C
  • InChi: 1S/C15H18N2O3/c1-3-20-15(19)10-17-14(18)9-8-13(16-17)12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3
  • InChiKey: IRUQYQVROFYQBF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens parathyroid hormone 1 receptor 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) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum ko:K04588 secretin receptor, putative Get druggable targets OG5_139196 All targets in OG5_139196
Brugia malayi MH2 domain containing protein 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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.2404 0.2262
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2404 0.2804
Plasmodium falciparum glutathione reductase 0.0039 0.1761 1
Loa Loa (eye worm) thioredoxin reductase 0.0039 0.1761 0.1607
Trypanosoma cruzi trypanothione reductase, putative 0.0039 0.1761 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.3412 0.3412
Mycobacterium tuberculosis Probable oxidoreductase 0.0099 0.6479 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.2404 0.2404
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2404 0.2804
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2404 0.2804
Plasmodium vivax thioredoxin reductase, putative 0.0039 0.1761 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.2404 0.2812
Brugia malayi glutathione reductase 0.0039 0.1761 0.1761
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0719 0.087
Mycobacterium tuberculosis Probable reductase 0.0089 0.5697 0.8342
Loa Loa (eye worm) hypothetical protein 0.008 0.495 0.4855
Schistosoma mansoni hypothetical protein 0.0041 0.1918 0.2233
Trypanosoma brucei trypanothione reductase 0.0039 0.1761 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0089 0.5697 0.8342
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.012 0.8078 0.9472
Brugia malayi Melibiase family protein 0.008 0.495 0.495
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1918 0.1918
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0184 0.0184
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.008 0.495 0.5796
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.2404 0.2812
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 1 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0089 0.5697 0.8342
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.012 0.8078 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0719 0.0545
Plasmodium falciparum thioredoxin reductase 0.0039 0.1761 1
Echinococcus multilocularis Glycoside hydrolase, family 27 0.012 0.8078 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.3412 0.3412
Echinococcus multilocularis thioredoxin glutathione reductase 0.004 0.1802 0.205
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.2404 0.2812
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0099 0.6479 1
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.008 0.495 0.5796
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.012 0.8078 0.9472
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0089 0.5697 0.8342
Leishmania major trypanothione reductase 0.0039 0.1761 1
Toxoplasma gondii thioredoxin reductase 0.0039 0.1761 0.2163
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0184 0.0184
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.012 0.8078 1
Plasmodium vivax glutathione reductase, putative 0.0039 0.1761 1
Schistosoma mansoni hypothetical protein 0.0019 0.0184 0.0195
Loa Loa (eye worm) hypothetical protein 0.006 0.3412 0.3289
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0099 0.6479 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.2404 0.2812
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.3412 0.3289
Loa Loa (eye worm) hypothetical protein 0.0041 0.1918 0.1767
Schistosoma mansoni hypothetical protein 0.0019 0.0184 0.0195
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.012 0.8078 0.9472
Brugia malayi Thioredoxin reductase 0.0039 0.1761 0.1761
Loa Loa (eye worm) glutathione reductase 0.0039 0.1761 0.1607
Brugia malayi hypothetical protein 0.0026 0.0719 0.0719
Echinococcus granulosus thioredoxin glutathione reductase 0.004 0.1802 0.205
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0099 0.6479 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0089 0.5697 0.8342
Loa Loa (eye worm) transcription factor SMAD2 0.0144 1 1
Toxoplasma gondii melibiase subfamily protein 0.012 0.8078 1
Schistosoma mansoni hypothetical protein 0.0019 0.0184 0.0195
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.008 0.495 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0184 0.0195
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.012 0.8078 0.9472
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0089 0.5697 0.8342

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.0787 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) 6.3096 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) 12.5893 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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

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.

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