Detailed information for compound 1552513

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 357.897 | Formula: C20H20ClNOS
  • H donors: 0 H acceptors: 0 LogP: 5.45 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)OC1(C)CCN(C1)Cc1csc2c1cccc2
  • InChi: 1S/C20H20ClNOS/c1-20(23-17-8-6-16(21)7-9-17)10-11-22(14-20)12-15-13-24-19-5-3-2-4-18(15)19/h2-9,13H,10-12,14H2,1H3
  • InChiKey: QULHRSNYAOMCTR-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
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0074 0.4488 0.4488
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.008 0.4976 0.4976
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0066 0.3827 0.3672
Brugia malayi Nuclear hormone receptor family member nhr-25 0.014 1 1
Loa Loa (eye worm) hypothetical protein 0.014 1 1
Loa Loa (eye worm) DR-78 0.0066 0.3827 0.3827
Brugia malayi Nuclear hormone receptor-like 1 0.014 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.014 1 1
Onchocerca volvulus Bile acid receptor homolog 0.014 1 1
Echinococcus granulosus FTZ F1 alpha 0.014 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.014 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0074 0.4488 0.435
Echinococcus granulosus retinoic acid receptor rxr beta a 0.014 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0074 0.4488 0.435
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.014 1 1
Trypanosoma cruzi cytochrome P450, putative 0.002 0 0.5
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0066 0.3827 0.3672
Trypanosoma cruzi cytochrome P450, putative 0.002 0 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.014 1 1
Loa Loa (eye worm) nuclear hormone receptor 0.0066 0.3827 0.3827
Brugia malayi ecdysone receptor 0.0066 0.3827 0.3827
Loa Loa (eye worm) hypothetical protein 0.0066 0.3827 0.3827
Schistosoma mansoni nuclear receptor nhr-48 0.0066 0.3827 0.3672
Brugia malayi nuclear receptor NHR-67 0.0066 0.3827 0.3827
Loa Loa (eye worm) hypothetical protein 0.0066 0.3827 0.3827
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0075 0.4537 0.5
Brugia malayi nuclear hormone receptor family member odr-7 0.0066 0.3827 0.3827
Brugia malayi Nuclear hormone receptor family member nhr-14 0.014 1 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.4488 0.4488
Brugia malayi nuclear receptor RXR 0.0066 0.3827 0.3827
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.014 1 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.3827 0.3827
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0075 0.4537 0.5
Schistosoma mansoni nuclear hormone receptor 0.0066 0.3827 0.3672
Onchocerca volvulus 0.014 1 1
Leishmania major cytochrome p450-like protein 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0066 0.3827 0.3827
Loa Loa (eye worm) hypothetical protein 0.0074 0.4488 0.4488
Brugia malayi Nuclear hormone receptor family member nhr-19 0.014 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.014 1 1
Brugia malayi nuclear receptor NHR-88 0.014 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.014 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.014 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.014 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.014 1 1
Brugia malayi Cytochrome P450 family protein 0.0031 0.0898 0.0898
Onchocerca volvulus Protein ultraspiracle homolog 0.014 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0074 0.4488 0.4488
Echinococcus granulosus Nuclear hormone receptor HR96 0.0066 0.3827 0.3672
Brugia malayi Nuclear hormone receptor family member nhr-41 0.014 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.014 1 1
Brugia malayi Nuclear hormone receptor E75 0.0066 0.3827 0.3827
Schistosoma mansoni zinc finger protein 0.0066 0.3827 0.3672
Schistosoma mansoni RAR-like nuclear receptor 0.014 1 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.3827 0.3827
Schistosoma mansoni thyroid hormone receptor 0.014 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0074 0.4488 0.435
Loa Loa (eye worm) hypothetical protein 0.0074 0.4488 0.4488
Loa Loa (eye worm) hypothetical protein 0.014 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.014 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.014 1 1
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.002 0 0.5
Loa Loa (eye worm) hypothetical protein 0.014 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0066 0.3827 0.3672
Brugia malayi hypothetical protein 0.0074 0.4488 0.4488
Brugia malayi orphan nuclear receptor NR2E1 0.0066 0.3827 0.3827
Schistosoma mansoni thyroid hormone receptor 0.014 1 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0066 0.3827 0.3672
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0066 0.3827 0.3672
Schistosoma mansoni coup transcription factor 0.014 1 1
Trypanosoma brucei cytochrome P450, putative 0.002 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.014 1 1
Loa Loa (eye worm) hypothetical protein 0.014 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.014 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.014 1 1
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.008 0.4976 0.485
Loa Loa (eye worm) hypothetical protein 0.0074 0.4488 0.4488
Schistosoma mansoni voltage-gated potassium channel 0.0087 0.5587 0.5477
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0066 0.3827 0.3827
Echinococcus multilocularis ecdysone induced protein 78C 0.014 1 1
Brugia malayi hypothetical protein 0.0066 0.3827 0.3827
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.014 1 1
Schistosoma mansoni nuclear receptor 0.0066 0.3827 0.3672
Loa Loa (eye worm) cytochrome P450 family protein 0.0031 0.0898 0.0898
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0066 0.3827 0.3672
Brugia malayi nuclear hormone receptor family member nhr-6 0.0066 0.3827 0.3827
Echinococcus granulosus nuclear receptor nhr 48 0.0066 0.3827 0.3672
Loa Loa (eye worm) hypothetical protein 0.0066 0.3827 0.3827
Schistosoma mansoni nuclear hormone receptor 0.014 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0087 0.5587 0.5477
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.014 1 1
Schistosoma mansoni nuclear hormone receptor 0.0066 0.3827 0.3672
Loa Loa (eye worm) hypothetical protein 0.0066 0.3827 0.3827
Loa Loa (eye worm) steroid hormone receptor 0.014 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.014 1 1
Brugia malayi conserved hypotetical protein 0.0066 0.3827 0.3827
Schistosoma mansoni retinoic acid receptor RXR 0.014 1 1
Loa Loa (eye worm) hypothetical protein 0.014 1 1
Echinococcus multilocularis nuclear receptor nhr 48 0.0066 0.3827 0.3672
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0066 0.3827 0.3672
Loa Loa (eye worm) hypothetical protein 0.0066 0.3827 0.3827
Loa Loa (eye worm) hypothetical protein 0.0066 0.3827 0.3827
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0066 0.3827 0.3672
Brugia malayi nuclear hormone receptor 0.0066 0.3827 0.3827
Brugia malayi nuclear receptor NHR-88 0.0066 0.3827 0.3827
Schistosoma mansoni retinoid-x-receptor (RXR) 0.014 1 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.014 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.014 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.014 1 1
Loa Loa (eye worm) hypothetical protein 0.014 1 1
Echinococcus granulosus potassium voltage gated channel subfamily H 0.008 0.4976 0.485
Loa Loa (eye worm) hypothetical protein 0.0066 0.3827 0.3827
Loa Loa (eye worm) hypothetical protein 0.014 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.014 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.014 1 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0244 0.0244
Loa Loa (eye worm) hypothetical protein 0.0066 0.3827 0.3827
Echinococcus granulosus ecdysone induced protein 78C 0.014 1 1
Loa Loa (eye worm) hypothetical protein 0.0074 0.4488 0.4488
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.008 0.4976 0.4976
Brugia malayi nuclear hormone receptor 0.014 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.014 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0074 0.4488 0.4488
Brugia malayi Nuclear hormone receptor E75 0.0066 0.3827 0.3827
Brugia malayi tailless protein 0.0066 0.3827 0.3827
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0023 0.0244 0.0244
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.014 1 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0066 0.3827 0.3672
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.014 1 1
Echinococcus multilocularis FTZ F1 alpha 0.014 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.014 1 1
Loa Loa (eye worm) hypothetical protein 0.014 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.014 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.014 1 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0066 0.3827 0.3672
Brugia malayi nuclear receptor RXR 0.0074 0.4488 0.4488
Loa Loa (eye worm) hypothetical protein 0.0066 0.3827 0.3827
Brugia malayi Nuclear hormone receptor family member nhr-19 0.014 1 1
Brugia malayi hypothetical protein 0.0074 0.4488 0.4488
Brugia malayi photoreceptor-specific nuclear receptor 0.014 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0074 0.4488 0.435
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.014 1 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.3827 0.3827
Echinococcus granulosus Nuclear hormone receptor HR96 0.0066 0.3827 0.3672
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0066 0.3827 0.3827
Loa Loa (eye worm) nuclear receptor NHR-67 0.0066 0.3827 0.3827
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.014 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.014 1 1
Brugia malayi steroid hormone receptor 0.014 1 1
Brugia malayi hypothetical protein 0.0066 0.3827 0.3827
Loa Loa (eye worm) hypothetical protein 0.0069 0.4096 0.4096
Brugia malayi Steroid receptor seven-up type 2 0.014 1 1
Schistosoma mansoni nuclear receptor 0.0066 0.3827 0.3672
Echinococcus granulosus nuclear receptor 2DBD gamma 0.014 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.014 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference

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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