Detailed information for compound 996962

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 411.491 | Formula: C24H29NO5
  • H donors: 2 H acceptors: 3 LogP: 5.17 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(CCC)CCCOc1cc(O)c2c(c1)occ(c2=O)c1ccc(cc1)O
  • InChi: 1S/C24H29NO5/c1-3-10-25(11-4-2)12-5-13-29-19-14-21(27)23-22(15-19)30-16-20(24(23)28)17-6-8-18(26)9-7-17/h6-9,14-16,26-27H,3-5,10-13H2,1-2H3
  • InChiKey: KIKKWAVFTRJNKI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 epidermal growth factor receptor 0.0251 0.1218 0.1218
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0984 1 1
Loa Loa (eye worm) hypothetical protein 0.0271 0.1455 0.2404
Brugia malayi Matrixin family protein 0.0271 0.1455 0.2404
Loa Loa (eye worm) hypothetical protein 0.033 0.2162 0.3572
Echinococcus multilocularis epidermal growth factor receptor 0.0251 0.1218 0.1218
Loa Loa (eye worm) matrixin family protein 0.0654 0.6052 1
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 0.0286 0.1638 0.1638
Mycobacterium ulcerans hydrolase 0.033 0.2162 0.5
Schistosoma mansoni tyrosine kinase 0.0251 0.1218 0.32
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.033 0.2162 0.3572
Schistosoma mansoni tyrosine kinase 0.0248 0.1186 0.3117
Brugia malayi Matrixin family protein 0.0271 0.1455 0.2404
Onchocerca volvulus Matrilysin homolog 0.06 0.5403 1
Schistosoma mansoni tyrosine kinase 0.0248 0.1186 0.3117
Echinococcus multilocularis epidermal growth factor receptor 0.0467 0.3805 0.3805
Mycobacterium leprae PROBABLE HYDROLASE 0.033 0.2162 0.5
Echinococcus multilocularis adam 0.0204 0.0657 0.0657
Brugia malayi Matrixin family protein 0.0271 0.1455 0.2404
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0334 0.2215 0.5821
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.0204 0.0657 0.1726
Schistosoma mansoni dihydroceramide desaturase 0.0429 0.3359 0.8828
Brugia malayi Furin-like cysteine rich region family protein 0.0467 0.3805 0.6287
Brugia malayi Disintegrin family protein 0.0429 0.3359 0.555
Onchocerca volvulus 0.0384 0.281 0.3431
Loa Loa (eye worm) hypothetical protein 0.0271 0.1455 0.2404
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0251 0.1218 0.1218
Brugia malayi Matrixin family protein 0.0654 0.6052 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.0467 0.3805 0.6287
Onchocerca volvulus Matrix metalloproteinase homolog 0.06 0.5403 1
Loa Loa (eye worm) matrixin family protein 0.06 0.5403 0.8929
Brugia malayi Matrixin family protein 0.0271 0.1455 0.2404
Echinococcus granulosus disintegrin and metalloproteinase 0.0429 0.3359 0.3359
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0271 0.1455 0.3824
Brugia malayi hypothetical protein 0.0204 0.0657 0.1085
Schistosoma mansoni hypothetical protein 0.0384 0.281 0.7385
Loa Loa (eye worm) hypothetical protein 0.0271 0.1455 0.2404
Schistosoma mansoni tyrosine kinase 0.0467 0.3805 1
Loa Loa (eye worm) disintegrin family protein 0.0313 0.1958 0.3235
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 0.0286 0.1638 0.1638
Echinococcus multilocularis disintegrin and metalloproteinase 0.0429 0.3359 0.3359
Schistosoma mansoni tyrosine kinase 0.0248 0.1186 0.3117
Echinococcus granulosus epidermal growth factor receptor 0.0467 0.3805 0.3805
Loa Loa (eye worm) hypothetical protein 0.0286 0.1638 0.2707
Brugia malayi Hemopexin family protein 0.0384 0.281 0.4643
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.033 0.2162 0.5
Schistosoma mansoni tyrosine kinase 0.0251 0.1218 0.32
Loa Loa (eye worm) matrix metalloproteinase 0.0271 0.1455 0.2404
Echinococcus granulosus adam 0.0204 0.0657 0.0657

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) > 50 ug ml-1 Antibacterial activity against Escherichia coli after 24 hrs by MTT assay ChEMBL. 17977623
MIC (functional) > 50 ug ml-1 Antifungal activity against Candida albicans after 48 hrs by MTT assay ChEMBL. 17977623

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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