Detailed information for compound 419689

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 409.501 | Formula: C22H23N3O3S
  • H donors: 0 H acceptors: 2 LogP: 3.31 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)CCn1cccc2c1=Nc1cc(C)ccc1N(S2(=O)=O)C
  • InChi: 1S/C22H23N3O3S/c1-16-6-11-20-19(15-16)23-22-21(29(26,27)24(20)2)5-4-13-25(22)14-12-17-7-9-18(28-3)10-8-17/h4-11,13,15H,12,14H2,1-3H3
  • InChiKey: BYKNQUGDZGLOLY-UHFFFAOYSA-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
Brugia malayi Carboxylesterase family protein 0.0137 0.2616 0.2192
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0072 0.083 0.083
Brugia malayi follicle stimulating hormone receptor 0.0261 0.6031 0.6382
Echinococcus granulosus acetylcholinesterase 0.0137 0.2616 0.2616
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0072 0.083 0.083
Echinococcus multilocularis carboxylesterase 5A 0.0137 0.2616 0.2616
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0137 0.2616 0.2192
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0368 0.8978 1
Loa Loa (eye worm) hypothetical protein 0.0137 0.2616 0.2192
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0261 0.6031 0.6382
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0072 0.083 0.5
Schistosoma mansoni protein tyrosine phosphatase non-receptor type nt1 0.0368 0.8978 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.083 0.5
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.083 0.5
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0368 0.8978 1
Echinococcus multilocularis expressed protein 0.0405 1 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0072 0.083 0.5
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0072 0.083 0.5
Echinococcus granulosus acetylcholinesterase 0.0137 0.2616 0.2616
Loa Loa (eye worm) hypothetical protein 0.0137 0.2616 0.2192
Echinococcus multilocularis tyrosine protein phosphatase non receptor type 0.0368 0.8978 0.8978
Echinococcus multilocularis acetylcholinesterase 0.0137 0.2616 0.2616
Echinococcus granulosus tyrosine protein phosphatase non receptor type 0.0368 0.8978 0.8978
Loa Loa (eye worm) acetylcholinesterase 1 0.0137 0.2616 0.2192
Brugia malayi Carboxylesterase family protein 0.0137 0.2616 0.2192
Echinococcus multilocularis acetylcholinesterase 0.0137 0.2616 0.2616
Echinococcus granulosus carboxylesterase 5A 0.0137 0.2616 0.2616
Loa Loa (eye worm) carboxylesterase 0.0137 0.2616 0.2192

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 2 % Cell cycle perturbations in mouse L1210 cells assessed as accumulation in G1 phase after 21 hrs at 2 uM relative to control ChEMBL. 16279796
Activity (functional) = 2 % Cell cycle perturbations in mouse L1210 cells assessed as accumulation in S phase after 21 hrs at 2 uM relative to control ChEMBL. 16279796
Activity (functional) = 2 % Cell cycle perturbations in mouse L1210 cells assessed as accumulation in G1 phase after 21 hrs at 2 uM relative to control ChEMBL. 16279796
Activity (functional) = 2 % Cell cycle perturbations in mouse L1210 cells assessed as accumulation in S phase after 21 hrs at 2 uM relative to control ChEMBL. 16279796
Activity (functional) = 12 % Cell cycle perturbations in mouse L1210 cells assessed as accumulation in G2+M phase after 21 hrs at 2 uM relative to control ChEMBL. 16279796
Activity (functional) = 12 % Cell cycle perturbations in mouse L1210 cells assessed as accumulation in G2+M phase after 21 hrs at 2 uM relative to control ChEMBL. 16279796
Activity (functional) = 84 % Cell cycle perturbations in mouse L1210 cells assessed as accumulation in 8N phase after 21 hrs at 2 uM relative to control ChEMBL. 16279796
Activity (functional) = 84 % Cell cycle perturbations in mouse L1210 cells assessed as accumulation in 8N phase after 21 hrs at 2 uM relative to control ChEMBL. 16279796
IC50 (functional) = 0.41 uM Antiproliferative activity against mouse L1210 cells after 48 hrs relative control ChEMBL. 16279796
IC50 (functional) = 0.41 uM Antiproliferative activity against mouse L1210 cells after 48 hrs relative control ChEMBL. 16279796

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Mus musculus ChEMBL23 16279796

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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