Detailed information for compound 1463766

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 393.499 | Formula: C23H23NO3S
  • H donors: 2 H acceptors: 1 LogP: 3.73 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H]1[C@@H](N)C[C@@H](O[C@H]1C)OCC#Cc1c(sc2c1cccc2)c1ccccc1
  • InChi: 1S/C23H23NO3S/c1-15-22(25)19(24)14-21(27-15)26-13-7-11-18-17-10-5-6-12-20(17)28-23(18)16-8-3-2-4-9-16/h2-6,8-10,12,15,19,21-22,25H,13-14,24H2,1H3/t15-,19-,21+,22+/m0/s1
  • InChiKey: BDQYDUFNODRGHJ-RGGPELTISA-N  

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 carboxylesterase 5A 0.2913 1 1
Loa Loa (eye worm) hypothetical protein 0.2913 1 1
Loa Loa (eye worm) hypothetical protein 0.2913 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0492 0 0.5
Echinococcus multilocularis carboxylesterase 5A 0.2913 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0492 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.2913 1 1
Echinococcus granulosus acetylcholinesterase 0.2913 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0492 0 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0492 0 0.5
Onchocerca volvulus 0.0492 0 0.5
Loa Loa (eye worm) carboxylesterase 0.2913 1 1
Brugia malayi Carboxylesterase family protein 0.2913 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0492 0 0.5
Echinococcus granulosus acetylcholinesterase 0.2913 1 1
Echinococcus multilocularis acetylcholinesterase 0.2913 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.2913 1 1
Onchocerca volvulus 0.0492 0 0.5
Onchocerca volvulus 0.0492 0 0.5
Onchocerca volvulus 0.0492 0 0.5
Onchocerca volvulus 0.0492 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0492 0 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2913 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) < 1 % Cytotoxicity against human HepG2 cells assessed as cell viability at 25 uM after 24 hrs by MTS assay ChEMBL. 21094049
Activity (functional) < 1 % Cytotoxicity against human HT-29 cells assessed as cell viability at 25 uM after 24 hrs by MTS assay ChEMBL. 21094049
Activity (functional) < 1 % Cytotoxicity against human MCF7 cells assessed as cell viability at 25 uM after 24 hrs by MTS assay ChEMBL. 21094049
Activity (functional) = 100 % Cytotoxicity against human HepG2 cells at 25 uM after 24 hrs by MTS assay ChEMBL. 21094049
Activity (functional) = 100 % Cytotoxicity against human HT-29 cells at 25 uM after 24 hrs by MTS assay ChEMBL. 21094049
Activity (functional) = 100 % Cytotoxicity against human MCF7 cells at 25 uM after 24 hrs by MTS assay ChEMBL. 21094049
IC50 (functional) = 2.6 uM Cytotoxicity against human HT-29 cells after 24 hrs by MTS assay ChEMBL. 21094049
IC50 (functional) = 6 uM Cytotoxicity against human HepG2 cells after 24 hrs by MTS assay ChEMBL. 21094049
IC50 (functional) = 7.1 uM Cytotoxicity against human MCF7 cells after 24 hrs by MTS assay ChEMBL. 21094049
Inhibition (binding) = 5.8 % Inhibition of human recombinant DNA topoisomerase 2alpha-mediated DNA cleavage assessed as decrease in relaxation of supercoiled plasmid substrate DNA at 100 uM after 30 mins by agarose gel electrophoresis ChEMBL. 21094049
Inhibition (binding) = 36.9 % Inhibition of human recombinant DNA topoisomerase 1-mediated DNA cleavage assessed as decrease in relaxation of supercoiled plasmid substrate DNA at 100 uM after 30 mins by agarose gel electrophoresis ChEMBL. 21094049

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21094049

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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