Detailed information for compound 1283383

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 354.441 | Formula: C18H30N2O5
  • H donors: 2 H acceptors: 4 LogP: 1.97 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@@H]1CCCN1C(=O)OC(C)(C)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
  • InChi: 1S/C18H30N2O5/c1-18(2,3)25-17(24)20-10-4-5-14(20)15(21)19-11-12-6-8-13(9-7-12)16(22)23/h12-14H,4-11H2,1-3H3,(H,19,21)(H,22,23)/t12-,13-,14-/m0/s1
  • InChiKey: IECSLZSBCQQMEJ-IHRRRGAJSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein 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
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948

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
Echinococcus granulosus neuroligin 0.0222 0.0836 0.0836
Echinococcus multilocularis para nitrobenzyl esterase 0.0222 0.0836 0.0836
Echinococcus granulosus caspase 2 0.0175 0.0441 0.0441
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0222 0.0836 0.5
Onchocerca volvulus 0.0222 0.0836 1
Loa Loa (eye worm) carboxylesterase 0.0222 0.0836 0.0836
Loa Loa (eye worm) hypothetical protein 0.0222 0.0836 0.0836
Echinococcus multilocularis neuroligin 0.0222 0.0836 0.0836
Brugia malayi Carboxylesterase family protein 0.1315 1 1
Brugia malayi Carboxylesterase family protein 0.0222 0.0836 0.0836
Schistosoma mansoni acetylcholinesterase 0.0222 0.0836 0.0836
Loa Loa (eye worm) hypothetical protein 0.0222 0.0836 0.0836
Echinococcus granulosus carboxylesterase 5A 0.1315 1 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0222 0.0836 0.0836
Echinococcus multilocularis BC026374 protein (S09 family) 0.0222 0.0836 0.0836
Echinococcus granulosus para nitrobenzyl esterase 0.0222 0.0836 0.0836
Loa Loa (eye worm) hypothetical protein 0.0222 0.0836 0.0836
Echinococcus multilocularis acetylcholinesterase 0.1315 1 1
Loa Loa (eye worm) carboxylesterase 0.1315 1 1
Schistosoma mansoni BC026374 protein (S09 family) 0.0222 0.0836 0.0836
Onchocerca volvulus Cell death protein 3 homolog 0.0175 0.0441 0.5275
Loa Loa (eye worm) hypothetical protein 0.1315 1 1
Schistosoma mansoni caspase-7 (C14 family) 0.0175 0.0441 0.0441
Schistosoma mansoni gliotactin 0.0222 0.0836 0.0836
Loa Loa (eye worm) hypothetical protein 0.0175 0.0441 0.0441
Brugia malayi hypothetical protein 0.0286 0.1367 0.1367
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0222 0.0836 0.0836
Loa Loa (eye worm) hypothetical protein 0.0286 0.1367 0.1367
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0222 0.0836 0.0836
Loa Loa (eye worm) hypothetical protein 0.0222 0.0836 0.0836
Loa Loa (eye worm) hypothetical protein 0.0222 0.0836 0.0836
Brugia malayi hypothetical protein 0.0222 0.0836 0.0836
Echinococcus granulosus acetylcholinesterase 0.1315 1 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0222 0.0836 0.0836
Loa Loa (eye worm) carboxylesterase 0.0222 0.0836 0.0836
Echinococcus multilocularis acetylcholinesterase 0.1315 1 1
Loa Loa (eye worm) hypothetical protein 0.1315 1 1
Echinococcus granulosus BC026374 protein S09 family 0.0222 0.0836 0.0836
Trichomonas vaginalis spcc417.12 protein, putative 0.0222 0.0836 0.5
Loa Loa (eye worm) hypothetical protein 0.0222 0.0836 0.0836
Echinococcus multilocularis carboxylesterase 5A 0.1315 1 1
Brugia malayi Cell death protein 3 precursor 0.0175 0.0441 0.0441
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.1367 0.1367
Echinococcus granulosus acetylcholinesterase 0.1315 1 1
Onchocerca volvulus 0.0222 0.0836 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1315 1 1
Onchocerca volvulus 0.0222 0.0836 1
Mycobacterium ulcerans carboxylesterase, LipT 0.0222 0.0836 0.5
Brugia malayi Carboxylesterase family protein 0.0222 0.0836 0.0836
Onchocerca volvulus 0.0222 0.0836 1
Onchocerca volvulus 0.0222 0.0836 1
Echinococcus multilocularis caspase 2 0.0175 0.0441 0.0441
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0222 0.0836 0.0836
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0222 0.0836 0.0836
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.1302 1
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.1367 0.1367
Brugia malayi Carboxylesterase family protein 0.0222 0.0836 0.0836
Loa Loa (eye worm) acetylcholinesterase 1 0.1315 1 1
Loa Loa (eye worm) hypothetical protein 0.0222 0.0836 0.0836
Brugia malayi Carboxylesterase family protein 0.0222 0.0836 0.0836

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.4125 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 3.9811 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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