Detailed information for compound 1446481

Basic information

Technical information
  • TDR Targets ID: 1446481
  • Name: 3,7-bis(phenylsulfonyl)-1,3,5,7-tetrazabicycl o[3.3.1]nonane
  • MW: 408.495 | Formula: C17H20N4O4S2
  • H donors: 0 H acceptors: 4 LogP: 2.02 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=S(=O)(c1ccccc1)N1CN2CN(C1)CN(C2)S(=O)(=O)c1ccccc1
  • InChi: 1S/C17H20N4O4S2/c22-26(23,16-7-3-1-4-8-16)20-12-18-11-19(13-20)15-21(14-18)27(24,25)17-9-5-2-6-10-17/h1-10H,11-15H2
  • InChiKey: QQOGRSKRFUQIAI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 42836-99-7
  • NCGC00014551
  • NSC-201430
  • NCIStruc1_001983
  • NCI201430
  • NCI60_001673
  • 3,7-bis(phenylsulfonyl)-1,3,5,7-tetraazabicyclo[3.3.1]nonane
  • NSC201430
  • NCIStruc2_001812

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei glycosomal malate dehydrogenase 0.0059 0.2459 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0059 0.2459 1
Plasmodium vivax malate dehydrogenase, putative 0.0152 1 1
Plasmodium falciparum malate dehydrogenase 0.0152 1 1
Echinococcus multilocularis L lactate dehydrogenase B chain 0.0152 1 1
Echinococcus multilocularis lactate dehydrogenase a 0.0152 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0059 0.2459 1
Echinococcus granulosus L lactate dehydrogenase 0.0093 0.5205 0.3641
Trypanosoma brucei cytosolic malate dehydrogenase 0.0059 0.2459 0.5
Echinococcus granulosus lactate dehydrogenase a 0.0152 1 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0059 0.2459 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0059 0.2459 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0059 0.2459 1
Trypanosoma cruzi malate dehydrogenase, putative 0.0059 0.2459 0.5
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0059 0.2459 0.5
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0059 0.2459 0.5
Schistosoma mansoni L-lactate dehydrogenase 0.0152 1 1
Toxoplasma gondii lactate dehydrogenase LDH2 0.0152 1 0.5
Schistosoma mansoni malate dehydrogenase 0.0152 1 1
Echinococcus granulosus lactate dehydrogenase protein 0.0152 1 1
Plasmodium vivax lactate dehydrogenase 0.0152 1 1
Echinococcus multilocularis L lactate dehydrogenase 0.0093 0.5205 0.3641
Trichomonas vaginalis malate dehydrogenase, putative 0.0059 0.2459 1
Trypanosoma brucei malate dehydrogenase-related 0.0059 0.2459 0.5
Mycobacterium ulcerans malate dehydrogenase 0.0059 0.2459 0.5
Loa Loa (eye worm) hypothetical protein 0.0152 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0059 0.2459 1
Echinococcus multilocularis lactate dehydrogenase protein 0.0152 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0059 0.2459 1
Echinococcus multilocularis lactate dehydrogenase a 0.0152 1 1
Giardia lamblia Malate dehydrogenase 0.0059 0.2459 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0059 0.2459 1
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0059 0.2459 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0059 0.2459 1
Wolbachia endosymbiont of Brugia malayi malate dehydrogenase 0.0152 1 0.5
Trichomonas vaginalis malate dehydrogenase, putative 0.0059 0.2459 1
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0059 0.2459 0.5
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0059 0.2459 0.5
Echinococcus granulosus lactate dehydrogenase a 0.0152 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0059 0.2459 1
Echinococcus multilocularis lactate dehydrogenase a 0.0152 1 1
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0059 0.2459 0.5
Plasmodium falciparum L-lactate dehydrogenase 0.0152 1 1
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0059 0.2459 0.5
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0059 0.2459 0.5
Chlamydia trachomatis malate dehydrogenase 0.0059 0.2459 0.5
Entamoeba histolytica malate dehydrogenase, putative 0.0152 1 1
Toxoplasma gondii malate dehydrogenase MDH 0.0152 1 0.5
Echinococcus granulosus L lactate dehydrogenase B chain 0.0152 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0059 0.2459 1
Toxoplasma gondii lactate dehydrogenase LDH1 0.0152 1 0.5
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0059 0.2459 1
Leishmania major malate dehydrogenase, putative 0.0152 1 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0059 0.2459 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0059 0.2459 1
Trypanosoma cruzi malate dehydrogenase, putative 0.0059 0.2459 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 0.630957344 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
GI50 (functional) -4.575 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) -4.098 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 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 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 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 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 SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 0.631 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ] 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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