Detailed information for compound 1589692

Basic information

Technical information
  • TDR Targets ID: 1589692
  • Name: 1,5-dithiaspiro[5.11]heptadecan-7-ylmethyl me thanesulfonate
  • MW: 380.629 | Formula: C17H32O3S3
  • H donors: 0 H acceptors: 2 LogP: 5.95 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CS(=O)(=O)OCC1CCCCCCCCCCC21SCCCS2
  • InChi: 1S/C17H32O3S3/c1-23(18,19)20-15-16-11-8-6-4-2-3-5-7-9-12-17(16)21-13-10-14-22-17/h16H,2-15H2,1H3
  • InChiKey: DXACRGBTIMELMI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • methanesulfonic acid 1,5-dithiaspiro[5.11]heptadecan-7-ylmethyl ester
  • NCI60_023090
  • 1,5-Dithiaspiro[5.11]heptadec-7-ylmethyl methanesulfonate
  • AIDS-144222
  • AIDS144222
  • NSC666415

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
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0128 0.0319 0.5
Echinococcus granulosus geminin 0.0188 0.0514 0.0709
Loa Loa (eye worm) hypothetical protein 0.0128 0.0317 0.1076
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0105 0.0242 0.0237
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0128 0.0319 0.1019
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0244 0.0699 0.0974
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0244 0.0699 0.5
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0931 0.2949 0.4209
Echinococcus granulosus lysosomal alpha glucosidase 0.0168 0.0448 0.0614
Trichomonas vaginalis CAMK family protein kinase 0.0931 0.2949 1
Schistosoma mansoni hypothetical protein 0.0188 0.0514 0.0509
Echinococcus multilocularis neuropeptide receptor A26 0.0476 0.1458 0.2065
Brugia malayi jmjC domain containing protein 0.0065 0.0113 0.0313
Schistosoma mansoni cytochrome P450 0.0128 0.0319 0.0314
Loa Loa (eye worm) hypothetical protein 0.0128 0.0317 0.1076
Loa Loa (eye worm) cytochrome P450 family protein 0.0209 0.0585 0.1985
Onchocerca volvulus Serine\/threonine kinase homolog 0.0931 0.2949 1
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0244 0.0699 0.0974
Trichomonas vaginalis AGC family protein kinase 0.0244 0.0699 0.2315
Brugia malayi Fibronectin type III domain containing protein 0.0105 0.0242 0.0756
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0931 0.2949 1
Echinococcus multilocularis geminin 0.0188 0.0514 0.0709
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0128 0.0319 0.5
Brugia malayi Cytochrome P450 family protein 0.0209 0.0585 0.1927
Echinococcus multilocularis lysosomal alpha glucosidase 0.0168 0.0448 0.0614
Trypanosoma cruzi cytochrome P450, putative 0.0209 0.0585 0.1927
Schistosoma mansoni serine/threonine protein kinase 0.0244 0.0699 0.0694
Brugia malayi Glycosyl hydrolases family 31 protein 0.0168 0.0448 0.1459
Entamoeba histolytica protein kinase, putative 0.0244 0.0699 0.2315
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0244 0.0699 0.2315
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0128 0.0319 0.5
Leishmania major cytochrome p450-like protein 0.0128 0.0319 0.1019
Loa Loa (eye worm) hypothetical protein 0.0118 0.0284 0.0964
Echinococcus multilocularis lysosomal alpha glucosidase 0.0168 0.0448 0.0614
Echinococcus granulosus neuropeptide receptor A26 0.0476 0.1458 0.2065
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0128 0.0319 0.5
Loa Loa (eye worm) hypothetical protein 0.0105 0.0242 0.0822
Brugia malayi serine/threonine-protein kinase plk-2 0.0931 0.2949 1
Echinococcus granulosus lysine specific demethylase 5A 0.0065 0.0113 0.0132
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0244 0.0699 0.2315
Loa Loa (eye worm) cytochrome P450 family protein 0.0209 0.0585 0.1985
Echinococcus granulosus twitchin 0.0123 0.0301 0.0402
Loa Loa (eye worm) hypothetical protein 0.0105 0.0242 0.0822
Trichomonas vaginalis CAMK family protein kinase 0.0931 0.2949 1
Leishmania major cytochrome p450-like protein 0.0209 0.0585 0.1927
Echinococcus multilocularis Serine:threonine protein kinase PLK4 0.2161 0.6977 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.0165 0.056
Echinococcus multilocularis aurora kinase A 0.0244 0.0699 0.0974
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0128 0.0319 0.5
Echinococcus multilocularis Immunoglobulin 0.0105 0.0242 0.0318
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0128 0.0319 0.5
Echinococcus granulosus aurora kinase A 0.0244 0.0699 0.0974
Echinococcus multilocularis neuropeptide s receptor 0.0476 0.1458 0.2065
Loa Loa (eye worm) hypothetical protein 0.0105 0.0242 0.0822
Schistosoma mansoni jumonji domain containing protein 0.0065 0.0113 0.0108
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0128 0.0319 0.5
Entamoeba histolytica protein kinase, putative 0.0244 0.0699 0.2315
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0105 0.0242 0.0237
Schistosoma mansoni jumonji/arid domain-containing protein 0.0065 0.0113 0.0108
Schistosoma mansoni nephrin 0.0115 0.0275 0.027
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0128 0.0319 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0128 0.0319 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0209 0.0585 0.1927
Schistosoma mansoni alpha-glucosidase 0.0144 0.0372 0.0367
Trypanosoma cruzi aurora B kinase, putative 0.0244 0.0699 0.2315
Brugia malayi Cytochrome P450 family protein 0.0482 0.1477 0.4972
Trichomonas vaginalis CAMK family protein kinase 0.0931 0.2949 1
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0065 0.0113 0.0132
Loa Loa (eye worm) jmjC domain-containing protein 0.0065 0.0113 0.0383
Echinococcus granulosus neuropeptide s receptor 0.0476 0.1458 0.2065
Brugia malayi jmjC domain containing protein 0.0065 0.0113 0.0313
Loa Loa (eye worm) AUR protein kinase 0.0244 0.0699 0.237
Giardia lamblia Kinase, PLK 0.0931 0.2949 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0931 0.2949 1
Trichomonas vaginalis CAMK family protein kinase 0.0931 0.2949 1
Echinococcus multilocularis roundabout 2 0.0128 0.0317 0.0426
Loa Loa (eye worm) AUR protein kinase 0.0244 0.0699 0.237
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0128 0.0319 0.5
Loa Loa (eye worm) AUR protein kinase 0.0244 0.0699 0.237
Echinococcus granulosus cytochrome P450 2K1 0.0128 0.0319 0.0429
Echinococcus granulosus Immunoglobulin 0.0105 0.0242 0.0318
Loa Loa (eye worm) hypothetical protein 0.0105 0.0242 0.0822
Trypanosoma brucei aurora B kinase 0.0244 0.0699 0.2315
Echinococcus granulosus Serine:threonine protein kinase PLK4 0.2161 0.6977 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.071 0.2224 0.7541
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0128 0.0319 0.5
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0065 0.0113 0.0132
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0128 0.0319 0.5
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0128 0.0319 0.5
Entamoeba histolytica protein kinase , putative 0.0244 0.0699 0.2315
Trichomonas vaginalis CAMK family protein kinase 0.0931 0.2949 1
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0128 0.0319 0.1019
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0128 0.0319 0.1019
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0931 0.2949 0.4209
Trichomonas vaginalis AGC family protein kinase 0.0244 0.0699 0.2315
Echinococcus multilocularis lysine specific demethylase 5A 0.0065 0.0113 0.0132
Echinococcus multilocularis 0.0128 0.0319 0.0429
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0105 0.0242 0.0318
Brugia malayi serine/threonine protein kinase 6 0.0244 0.0699 0.2315
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0128 0.0319 0.5
Echinococcus granulosus defective proboscis extension response 0.0105 0.0242 0.0318
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0037 0.0021 0.0072
Schistosoma mansoni vesicular amine transporter 0.0105 0.0242 0.0237
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0209 0.0585 1
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0128 0.0319 0.1019
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0128 0.0319 0.5
Echinococcus multilocularis neuroglian 0.0115 0.0275 0.0365
Leishmania major protein kinase, putative 0.0244 0.0699 0.2315
Loa Loa (eye worm) hypothetical protein 0.0105 0.0242 0.0822
Brugia malayi serine/threonine-protein kinase 6 0.0244 0.0699 0.2315
Toxoplasma gondii cytochrome p450 superfamily protein 0.0128 0.0319 0.4402
Brugia malayi Immunoglobulin I-set domain containing protein 0.0105 0.0242 0.0756
Echinococcus granulosus roundabout 2 0.0128 0.0317 0.0426
Trypanosoma cruzi polo-like protein kinase, putative 0.0931 0.2949 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0128 0.0319 0.5
Schistosoma mansoni protein kinase 0.0244 0.0699 0.0694
Brugia malayi serine/threonine kinase 12 0.0244 0.0699 0.2315
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0128 0.0319 0.5
Leishmania major cytochrome p450-like protein 0.0128 0.0319 0.1019
Trichomonas vaginalis AGC family protein kinase 0.0244 0.0699 0.2315
Onchocerca volvulus 0.0583 0.1808 0.5823
Loa Loa (eye worm) cytochrome P450 family protein 0.0482 0.1477 0.5009
Mycobacterium leprae putative cytochrome p450 0.0128 0.0319 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0168 0.0448 0.1521
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0244 0.0699 0.2315
Schistosoma mansoni alpha-glucosidase 0.0144 0.0372 0.0367
Loa Loa (eye worm) hypothetical protein 0.0105 0.0242 0.0822
Schistosoma mansoni serine/threonine protein kinase 0.0931 0.2949 0.2945
Plasmodium falciparum serine/threonine protein kinase, putative 0.0244 0.0699 0.5
Trypanosoma brucei cytochrome P450, putative 0.0209 0.0585 0.1927
Toxoplasma gondii aurora kinase 0.0244 0.0699 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0065 0.0113 0.0108
Trichomonas vaginalis CAMK family protein kinase 0.0931 0.2949 1
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0128 0.0319 0.1019
Loa Loa (eye worm) CYP4Cod1 0.0209 0.0585 0.1985
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0128 0.0319 0.5
Trypanosoma brucei polo-like protein kinase 0.0931 0.2949 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.071 0.2224 0.7524
Brugia malayi Cytochrome P450 family protein 0.0128 0.0319 0.1019
Schistosoma mansoni alpha glucosidase 0.0037 0.0021 0.0016
Trichomonas vaginalis CAMK family protein kinase 0.0931 0.2949 1
Mycobacterium leprae Conserved hypothetical protein 0.0128 0.0319 0.5
Trichomonas vaginalis AGC family protein kinase 0.0244 0.0699 0.2315
Entamoeba histolytica serine/threonine protein kinase, putative 0.0931 0.2949 1
Onchocerca volvulus Tyrosine kinase homolog 0.0602 0.1872 0.6057
Brugia malayi Cytochrome P450 family protein 0.0209 0.0585 0.1927
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0118 0.0284 0.0378
Entamoeba histolytica protein kinase domain containing protein 0.0244 0.0699 0.2315
Echinococcus multilocularis Immunoglobulin 0.0105 0.0242 0.0318
Schistosoma mansoni hypothetical protein 0.0188 0.0514 0.0509
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0128 0.0319 0.5
Brugia malayi cytochrome P450 0.0128 0.0319 0.1019
Loa Loa (eye worm) cytochrome P450 0.0128 0.0319 0.1083
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0128 0.0319 0.5
Schistosoma mansoni cell adhesion molecule 0.0118 0.0284 0.0279
Echinococcus granulosus neuroglian 0.0115 0.0275 0.0365
Trypanosoma cruzi polo-like protein kinase, putative 0.0931 0.2949 1
Brugia malayi hypothetical protein 0.0105 0.0242 0.0756
Schistosoma mansoni hypothetical protein 0.0128 0.0319 0.0314

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4 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 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 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 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 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 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
GI50 (functional) -4 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 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 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 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 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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.