Detailed information for compound 990870

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 473.63 | Formula: C28H31N3O2S
  • H donors: 2 H acceptors: 3 LogP: 6.88 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCc1ccc(cc1)S(=O)(=O)NCCc1c([nH]nc1c1ccccc1)c1ccccc1
  • InChi: 1S/C28H31N3O2S/c1-2-3-6-11-22-16-18-25(19-17-22)34(32,33)29-21-20-26-27(23-12-7-4-8-13-23)30-31-28(26)24-14-9-5-10-15-24/h4-5,7-10,12-19,29H,2-3,6,11,20-21H2,1H3,(H,30,31)
  • InChiKey: LIJHPPQPVVYQTA-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
Oryctolagus cuniculus Arachidonate 15-lipoxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis arachidonate 5 lipoxygenase Arachidonate 15-lipoxygenase   663 aa 676 aa 22.5 %
Echinococcus granulosus arachidonate 5 lipoxygenase Arachidonate 15-lipoxygenase   663 aa 676 aa 23.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus acetylcholinesterase 0.0792 0.318 0.318
Onchocerca volvulus 0.0134 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0134 0 0.5
Loa Loa (eye worm) hypothetical protein 0.2204 1 1
Onchocerca volvulus 0.0134 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0792 0.318 0.318
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0792 0.318 0.318
Mycobacterium ulcerans carboxylesterase, LipT 0.0134 0 0.5
Loa Loa (eye worm) carboxylesterase 0.0792 0.318 0.318
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.2204 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0134 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.2204 1 1
Brugia malayi Carboxylesterase family protein 0.0792 0.318 1
Onchocerca volvulus 0.0134 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0792 0.318 0.318
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.2204 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0134 0 0.5
Brugia malayi Carboxylesterase family protein 0.0792 0.318 1
Echinococcus granulosus acetylcholinesterase 0.0792 0.318 0.318
Trichomonas vaginalis spcc417.12 protein, putative 0.0134 0 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0792 0.318 0.318
Onchocerca volvulus 0.0134 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0792 0.318 0.318
Onchocerca volvulus 0.0134 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0792 0.318 0.318
Echinococcus granulosus carboxylesterase 5A 0.0792 0.318 0.318
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0134 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0792 0.318 0.318
Echinococcus multilocularis hormone sensitive lipase 0.2204 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 35 nM Inhibition of rabbit 15-LO using linoleic acid by standard colorimetric assay ChEMBL. 21696952
IC50 (binding) = 313 nM Inhibition of rabbit 15-LO using arachidonic acid by standard colorimetric assay ChEMBL. 21696952
Inhibition (binding) Inhibition of human 15-LO expressed in CHO cells at 10 uM by cell-based assay ChEMBL. 21696952

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

1 literature reference was collected for this gene.

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