Detailed information for compound 1412498

Basic information

Technical information
  • TDR Targets ID: 1412498
  • Name: 1-[2-(azepan-1-yl)-2-oxoethyl]-8-methylchrome no[3,4-d]pyrazol-4-one
  • MW: 339.388 | Formula: C19H21N3O3
  • H donors: 0 H acceptors: 3 LogP: 2.58 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc2c(c1)c1n(ncc1c(=O)o2)CC(=O)N1CCCCCC1
  • InChi: 1S/C19H21N3O3/c1-13-6-7-16-14(10-13)18-15(19(24)25-16)11-20-22(18)12-17(23)21-8-4-2-3-5-9-21/h6-7,10-11H,2-5,8-9,12H2,1H3
  • InChiKey: KWBSPCAVIMQHQY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-(azepan-1-yl)-2-oxo-ethyl]-8-methyl-chromeno[3,4-d]pyrazol-4-one
  • 1-[2-(1-azepanyl)-2-oxoethyl]-8-methyl-4-chromeno[3,4-d]pyrazolone
  • 1-[2-(azepan-1-yl)-2-keto-ethyl]-8-methyl-chromeno[3,4-d]pyrazol-4-one
  • MLS000118337
  • SMR000095279

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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
Leishmania major glycosyl hydrolase-like protein 0.0145 0.0685 0.5
Brugia malayi hypothetical protein 0.0286 0.1789 0.3051
Loa Loa (eye worm) alpha-L-fucosidase 0.0803 0.5865 1
Trypanosoma cruzi endo-beta-N-acetylglucosaminidase, putative 0.0145 0.0685 0.5
Brugia malayi hypothetical protein 0.0071 0.0102 0.0173
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0352 0.2316 0.5
Trichomonas vaginalis alpha-L-fucosidase, putative 0.0352 0.2316 0.5
Onchocerca volvulus 0.0058 0 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.1789 0.1705
Brugia malayi Alpha-L-fucosidase family protein 0.0803 0.5865 1
Echinococcus multilocularis fucosidase, alpha L 1, tissue 0.1329 1 1
Echinococcus granulosus endo beta n-acetylglucosaminidase 0.0145 0.0685 0.0589
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.1789 0.1705
Loa Loa (eye worm) hypothetical protein 0.0286 0.1789 0.2132
Trypanosoma brucei endo-beta-N-acetylglucosaminidase, putative 0.0145 0.0685 0.5
Trypanosoma cruzi endo-beta-N-acetylglucosaminidase, putative 0.0145 0.0685 0.5
Brugia malayi Glycosyl hydrolase family 85 protein 0.0145 0.0685 0.1167
Mycobacterium ulcerans alpha-L-fucosidase 0.1329 1 0.5
Echinococcus multilocularis endo beta n-acetylglucosaminidase 0.0145 0.0685 0.0589
Schistosoma mansoni alpha-l-fucosidase 0.0803 0.5865 1
Schistosoma mansoni endo beta n-acetylglucosaminidase 0.0145 0.0685 0.1167

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 21.7 uM PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207] ChEMBL. No reference
EC50 (functional) = 34.1 uM PUBCHEM_BIOASSAY: Dose Response confirmation of activators of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493187, AID493207] ChEMBL. No reference
Potency (functional) = 0.5623 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.4125 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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

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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