Detailed information for compound 1266120

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 381.448 | Formula: C20H19N3O3S
  • H donors: 1 H acceptors: 3 LogP: 3.06 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)c1cnccc1n2CC
  • InChi: 1S/C20H19N3O3S/c1-3-23-19-9-4-14(12-17(19)18-13-21-11-10-20(18)23)22-27(24,25)16-7-5-15(26-2)6-8-16/h4-13,22H,3H2,1-2H3
  • InChiKey: ODYNJAIJHKZQNC-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
Schistosoma mansoni thyroid hormone receptor 0.003 0.0218 0.3895
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0046 0.0468 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.003 0.0218 0.0224
Brugia malayi nuclear receptor NHR-88 0.003 0.0218 0.0164
Echinococcus granulosus metabotropic glutamate receptor 2 0.0034 0.0279 0.1982
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.003 0.0218 0.0224
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.003 0.0218 0.0224
Brugia malayi photoreceptor-specific nuclear receptor 0.003 0.0218 0.0164
Schistosoma mansoni retinoid-x-receptor (RXR) 0.003 0.0218 0.3895
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.003 0.0218 0.0224
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0037 0.0322 0.0271
Echinococcus multilocularis metabotropic glutamate receptor 5 0.005 0.0527 1
Brugia malayi Nuclear hormone receptor-like 1 0.003 0.0218 0.0164
Brugia malayi Nuclear hormone receptor family member nhr-3 0.003 0.0218 0.0164
Echinococcus granulosus metabotropic glutamate receptor 5 0.005 0.0527 1
Schistosoma mansoni thyroid hormone receptor 0.003 0.0218 0.3895
Loa Loa (eye worm) hypothetical protein 0.003 0.0218 0.0224
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.003 0.0218 0.3895
Loa Loa (eye worm) steroid hormone receptor 0.003 0.0218 0.0224
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0642 0.9754 1
Brugia malayi Steroid receptor seven-up type 2 0.003 0.0218 0.0164
Loa Loa (eye worm) hypothetical protein 0.003 0.0218 0.0224
Brugia malayi nuclear hormone receptor 0.003 0.0218 0.0164
Brugia malayi Nuclear hormone receptor family member nhr-25 0.003 0.0218 0.0164
Brugia malayi Metabotropic glutamate receptor precursor. 0.004 0.0381 0.0332
Loa Loa (eye worm) hypothetical protein 0.003 0.0218 0.0224
Brugia malayi Nuclear hormone receptor family member nhr-19 0.003 0.0218 0.0164
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.003 0.0218 0.0224
Loa Loa (eye worm) hypothetical protein 0.003 0.0218 0.0224
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.003 0.0218 0.0224
Loa Loa (eye worm) hypothetical protein 0.003 0.0218 0.0224
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.003 0.0218 0.3895
Loa Loa (eye worm) hypothetical protein 0.005 0.0527 0.054
Brugia malayi Nuclear hormone receptor family member nhr-1 0.003 0.0218 0.0164
Schistosoma mansoni Tr4/Tr2 (homologue) 0.003 0.0218 0.3895
Brugia malayi Nuclear hormone receptor family member nhr-31 0.003 0.0218 0.0164
Schistosoma mansoni metabotropic glutamate receptor 0.0034 0.0279 0.5392
Loa Loa (eye worm) hypothetical protein 0.003 0.0218 0.0224
Loa Loa (eye worm) hypothetical protein 0.003 0.0218 0.0224
Brugia malayi Nuclear hormone receptor family member nhr-14 0.003 0.0218 0.0164
Loa Loa (eye worm) hypothetical protein 0.003 0.0218 0.0224
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.003 0.0218 0.0164
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.003 0.0218 0.3895
Brugia malayi Nuclear hormone receptor family member nhr-49 0.003 0.0218 0.0164
Brugia malayi Nuclear hormone receptor family member nhr-41 0.003 0.0218 0.0164
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0034 0.0279 0.1982
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.003 0.0218 0.0224
Schistosoma mansoni retinoic acid receptor RXR 0.003 0.0218 0.3895
Brugia malayi steroid hormone receptor 0.003 0.0218 0.0164
Brugia malayi Nuclear hormone receptor family member nhr-25 0.003 0.0218 0.0164
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.003 0.0218 0.3895
Brugia malayi Nuclear hormone receptor family member nhr-19 0.003 0.0218 0.0164
Schistosoma mansoni coup transcription factor 0.003 0.0218 0.3895
Schistosoma mansoni RAR-like nuclear receptor 0.003 0.0218 0.3895
Brugia malayi ecdysteroid receptor 0.003 0.0218 0.0164
Schistosoma mansoni nuclear hormone receptor 0.003 0.0218 0.3895
Loa Loa (eye worm) glutamate receptor 0.004 0.0381 0.0391
Loa Loa (eye worm) hypothetical protein 0.0628 0.9534 0.9775
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.003 0.0218 0.0164
Brugia malayi nuclear hormone receptor 0.0642 0.9754 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.003 0.0218 0.0164
Schistosoma mansoni steroid hormone receptor ad4bp 0.003 0.0218 0.3895

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3.7 uM Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay ChEMBL. 21067933
IC50 (functional) = 3.75 uM Cytotoxicity against human K562 cells after 48 hrs by MTT assay ChEMBL. 21067933
IC50 (functional) = 9.68 uM Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay ChEMBL. 21067933
IC50 (functional) = 15.21 uM Cytotoxicity against human A549 cells after 48 hrs by MTT assay ChEMBL. 21067933

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21067933

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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