Detailed information for compound 1622814

Basic information

Technical information
  • TDR Targets ID: 1622814
  • Name: (3aR,4R,8aR)-8-tert-butylsulfanyl-4-di(phenyl )phosphoryl-1,2,3,3a,4,5,6,8a-octahydroazulen e
  • MW: 424.578 | Formula: C26H33OPS
  • H donors: 0 H acceptors: 1 LogP: 6.37 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(SC1=CCC[C@H]([C@H]2[C@H]1CCC2)P(=O)(c1ccccc1)c1ccccc1)(C)C
  • InChi: 1S/C26H33OPS/c1-26(2,3)29-25-19-11-18-24(22-16-10-17-23(22)25)28(27,20-12-6-4-7-13-20)21-14-8-5-9-15-21/h4-9,12-15,19,22-24H,10-11,16-18H2,1-3H3/t22-,23-,24-/m1/s1
  • InChiKey: JQFGIWCDGIXUGO-WXFUMESZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3aR,4R,8aR)-8-(tert-butylthio)-4-di(phenyl)phosphoryl-1,2,3,3a,4,5,6,8a-octahydroazulene
  • NCI60_040247
  • NSC716398

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 nuclear receptor 2DBD gamma 0.006 0.0702 0.0702
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0127 0.2581 0.3098
Schistosoma mansoni coup transcription factor 0.0127 0.2581 0.3098
Schistosoma mansoni cellular tumor antigen P53 0.0057 0.0631 0.0757
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0127 0.2581 1
Schistosoma mansoni nuclear receptor 0.006 0.0702 0.0843
Loa Loa (eye worm) hypothetical protein 0.006 0.0702 0.0843
Brugia malayi nuclear receptor RXR 0.0067 0.0903 0.35
Schistosoma mansoni retinoic acid receptor RXR 0.0127 0.2581 0.3098
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0035 0 0.5
Schistosoma mansoni hypothetical protein 0.0331 0.833 1
Toxoplasma gondii hypothetical protein 0.0048 0.0361 0.5
Loa Loa (eye worm) DR-78 0.006 0.0702 0.0843
Loa Loa (eye worm) hypothetical protein 0.0127 0.2581 0.3098
Schistosoma mansoni steroid hormone receptor ad4bp 0.0127 0.2581 0.3098
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.014 0.2948 0.403
Loa Loa (eye worm) hypothetical protein 0.006 0.0702 0.0843
Onchocerca volvulus 0.0127 0.2581 1
Brugia malayi tailless protein 0.006 0.0702 0.272
Schistosoma mansoni thyroid hormone receptor 0.0127 0.2581 0.3098
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0127 0.2581 1
Echinococcus multilocularis nuclear receptor nhr 48 0.006 0.0702 0.0702
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0069 0.0961 0.0961
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0127 0.2581 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0127 0.2581 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.006 0.0702 0.0702
Onchocerca volvulus 0.006 0.0702 0.0364
Mycobacterium ulcerans hypothetical protein 0.0155 0.3391 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0127 0.2581 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0127 0.2581 0.2581
Loa Loa (eye worm) hypothetical protein 0.0127 0.2581 0.3098
Loa Loa (eye worm) hypothetical protein 0.006 0.0702 0.0843
Brugia malayi Steroid receptor seven-up type 2 0.0127 0.2581 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.2581 0.3098
Brugia malayi Nuclear hormone receptor E75 0.006 0.0702 0.272
Brugia malayi nuclear receptor RXR 0.006 0.0702 0.272
Brugia malayi steroid hormone receptor 0.0127 0.2581 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0067 0.0903 0.1084
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0127 0.2581 1
Schistosoma mansoni zinc finger protein 0.006 0.0702 0.0843
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0067 0.0903 0.0903
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0069 0.0961 0.0961
Loa Loa (eye worm) hypothetical protein 0.0127 0.2581 0.3098
Echinococcus multilocularis snurportin 1 0.0331 0.833 0.833
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0041 0.019 0.026
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0127 0.2581 0.2581
Loa Loa (eye worm) hypothetical protein 0.006 0.0702 0.0843
Schistosoma mansoni nuclear hormone receptor 0.0127 0.2581 0.3098
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.006 0.0702 0.0702
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0067 0.0903 0.0903
Schistosoma mansoni nuclear hormone receptor 0.006 0.0702 0.0843
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0127 0.2581 0.3098
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.006 0.0702 0.272
Trichomonas vaginalis conserved hypothetical protein 0.0035 0 0.5
Brugia malayi hypothetical protein 0.0067 0.0903 0.35
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0127 0.2581 0.3098
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0445 0.0608
Brugia malayi conserved hypotetical protein 0.006 0.0702 0.272
Loa Loa (eye worm) hypothetical protein 0.0067 0.0903 0.1084
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.014 0.2948 0.403
Loa Loa (eye worm) hypothetical protein 0.006 0.0702 0.0843
Echinococcus multilocularis thyroid hormone receptor alpha 0.0127 0.2581 0.2581
Schistosoma mansoni thyroid hormone receptor 0.0127 0.2581 0.3098
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0127 0.2581 0.2581
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0127 0.2581 0.2581
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0295 0.7314 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.2581 0.3098
Schistosoma mansoni hypothetical protein 0.0069 0.0961 0.1154
Brugia malayi RNA, U transporter 1 0.0088 0.1503 0.5825
Brugia malayi orphan nuclear receptor NR2E1 0.006 0.0702 0.272
Onchocerca volvulus Bile acid receptor homolog 0.0127 0.2581 1
Brugia malayi nuclear hormone receptor family member odr-7 0.006 0.0702 0.272
Echinococcus granulosus thyroid hormone receptor alpha 0.006 0.0702 0.0702
Loa Loa (eye worm) hypothetical protein 0.0127 0.2581 0.3098
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.006 0.0702 0.0364
Echinococcus granulosus ecdysone induced protein 78C 0.0127 0.2581 0.2581
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0067 0.0903 0.1084
Loa Loa (eye worm) nuclear receptor nhr-7B 0.006 0.0702 0.0843
Loa Loa (eye worm) hypothetical protein 0.0067 0.0903 0.1084
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.019 0.026
Echinococcus multilocularis tumor protein p63 0.0391 1 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.006 0.0702 0.0843
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.006 0.0702 0.0364
Entamoeba histolytica hypothetical protein 0.0069 0.0961 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0127 0.2581 0.3098
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0331 0.833 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0702 0.0843
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0127 0.2581 0.2581
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.006 0.0702 0.0702
Echinococcus granulosus Nuclear hormone receptor HR96 0.006 0.0702 0.0702
Brugia malayi ecdysone receptor 0.006 0.0702 0.272
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.014 0.2948 0.403
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.006 0.0702 0.0702
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0127 0.2581 0.3098
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0127 0.2581 0.2581
Onchocerca volvulus Protein ultraspiracle homolog 0.0127 0.2581 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.006 0.0702 0.0702
Entamoeba histolytica hypothetical protein 0.0069 0.0961 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.006 0.0702 0.272
Brugia malayi ecdysteroid receptor 0.0127 0.2581 1
Brugia malayi nuclear receptor NHR-88 0.0127 0.2581 1
Brugia malayi nuclear receptor NHR-88 0.006 0.0702 0.272
Brugia malayi hypothetical protein 0.0067 0.0903 0.35
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0127 0.2581 0.3098
Brugia malayi Nuclear hormone receptor-like 1 0.0067 0.0903 0.35
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0127 0.2581 0.2581
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0067 0.0903 0.1084
Loa Loa (eye worm) steroid hormone receptor 0.0127 0.2581 0.3098
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0035 0 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0127 0.2581 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0702 0.0843
Loa Loa (eye worm) hypothetical protein 0.0067 0.0903 0.1084
Schistosoma mansoni nuclear receptor nhr-48 0.006 0.0702 0.0843
Brugia malayi nuclear hormone receptor 0.006 0.0702 0.272
Mycobacterium tuberculosis Conserved hypothetical protein 0.0155 0.3391 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0127 0.2581 0.2581
Loa Loa (eye worm) nuclear receptor NHR-67 0.006 0.0702 0.0843
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0127 0.2581 0.3098
Brugia malayi nuclear hormone receptor 0.0127 0.2581 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0127 0.2581 0.2581
Echinococcus granulosus nuclear receptor nhr 48 0.006 0.0702 0.0702
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0127 0.2581 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0127 0.2581 0.2581
Echinococcus granulosus snurportin 1 0.0331 0.833 0.833
Loa Loa (eye worm) nuclear hormone receptor 0.006 0.0702 0.0843
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0127 0.2581 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0127 0.2581 1
Leishmania major mitochondrial DNA polymerase beta 0.0295 0.7314 1
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.006 0.0702 0.0843
Loa Loa (eye worm) hypothetical protein 0.006 0.0702 0.0843
Loa Loa (eye worm) hypothetical protein 0.0127 0.2581 0.3098
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0127 0.2581 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0127 0.2581 0.3098
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0041 0.019 0.026
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0127 0.2581 1
Schistosoma mansoni nuclear hormone receptor 0.006 0.0702 0.0843
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0127 0.2581 0.2581
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0127 0.2581 0.3098
Schistosoma mansoni RAR-like nuclear receptor 0.0127 0.2581 0.3098
Loa Loa (eye worm) hypothetical protein 0.0057 0.0631 0.0757
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0127 0.2581 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0702 0.0843
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.006 0.0702 0.0702
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0295 0.7314 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0127 0.2581 0.2581
Entamoeba histolytica hypothetical protein 0.0069 0.0961 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.2581 0.3098
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0127 0.2581 0.3098
Loa Loa (eye worm) hypothetical protein 0.0067 0.0903 0.1084
Brugia malayi photoreceptor-specific nuclear receptor 0.0127 0.2581 1
Loa Loa (eye worm) hypothetical protein 0.0067 0.0903 0.1084
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0127 0.2581 0.3098
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0127 0.2581 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.006 0.0702 0.0702
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0041 0.019 0.026
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0127 0.2581 1
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0035 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0127 0.2581 0.3098
Echinococcus granulosus FTZ F1 alpha 0.0127 0.2581 0.2581
Brugia malayi hypothetical protein 0.006 0.0702 0.272
Loa Loa (eye worm) hypothetical protein 0.006 0.0702 0.0843
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0127 0.2581 0.3098
Loa Loa (eye worm) hypothetical protein 0.006 0.0702 0.0843
Entamoeba histolytica hypothetical protein 0.0069 0.0961 1
Brugia malayi hypothetical protein 0.006 0.0702 0.272
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0127 0.2581 0.2581
Onchocerca volvulus 0.006 0.0702 0.0364
Schistosoma mansoni nuclear receptor 0.006 0.0702 0.0843
Brugia malayi Nuclear hormone receptor-like 1 0.0067 0.0903 0.35
Echinococcus multilocularis FTZ F1 alpha 0.0127 0.2581 0.2581
Loa Loa (eye worm) hypothetical protein 0.006 0.0702 0.0843
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0127 0.2581 0.2581
Loa Loa (eye worm) hypothetical protein 0.006 0.0702 0.0843
Brugia malayi hypothetical protein 0.0069 0.0961 0.3724
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0295 0.7314 1
Brugia malayi Nuclear hormone receptor E75 0.006 0.0702 0.272
Brugia malayi nuclear receptor NHR-67 0.006 0.0702 0.272
Schistosoma mansoni transcription factor LCR-F1 0.0069 0.0961 0.1154

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.864 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.805 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.792 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.783 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.782 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.764 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.764 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.752 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.726 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.707 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4.698 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (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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