Detailed information for compound 1648643

Basic information

Technical information
  • TDR Targets ID: 1648643
  • Name: 1-methylsulfonyl-3-(1-methylsulfonyl-6,7-dihy dro-5H-cyclopenta[d]pyridin-3-yl)-6,7,8,9-tet rahydro-5H-cyclohepta[c]pyridine
  • MW: 420.546 | Formula: C20H24N2O4S2
  • H donors: 0 H acceptors: 6 LogP: 3.38 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CS(=O)(=O)c1nc(cc2c1CCCCC2)c1cc2CCCc2c(n1)S(=O)(=O)C
  • InChi: 1S/C20H24N2O4S2/c1-27(23,24)19-15-9-5-3-4-7-13(15)11-17(21-19)18-12-14-8-6-10-16(14)20(22-18)28(2,25)26/h11-12H,3-10H2,1-2H3
  • InChiKey: AJTSQQMDVGVWAK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-mesyl-3-(1-mesyl-2-pyrindan-3-yl)-6,7,8,9-tetrahydro-5H-cyclohepta[c]pyridine
  • NSC705819
  • NCI60_037680

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 hypothetical protein 0.0011 0.0127 0.0127
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0032 0.5396 0.5396
Trichomonas vaginalis PIKK family atypical protein kinase 0.0027 0.4209 0.78
Brugia malayi RNA recognition motif domain containing protein 0.0045 0.8721 0.8721
Schistosoma mansoni tar DNA-binding protein 0.0045 0.8721 0.8721
Loa Loa (eye worm) latrophilin receptor protein 2 0.0011 0.0127 0.0127
Schistosoma mansoni hypothetical protein 0.0024 0.3434 0.3434
Schistosoma mansoni hypothetical protein 0.0011 0.0127 0.0127
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0032 0.5396 1
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0025 0.3741 0.6934
Brugia malayi latrophilin 2 splice variant baaae 0.0024 0.3434 0.3434
Brugia malayi RNA binding protein 0.0045 0.8721 0.8721
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 1 1
Schistosoma mansoni hypothetical protein 0.0011 0.0127 0.0127
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.3315 0.6145
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.1654 0.3066
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.3315 0.6145
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.005 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0011 0.0127 0.0127
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0032 0.5396 0.5396
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.5396 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0127 0.0127
Brugia malayi Calcitonin receptor-like protein seb-1 0.0035 0.6283 0.6283
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.3735 0.6922
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0032 0.5396 0.5396
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 1 1
Brugia malayi Latrophilin receptor protein 2 0.0011 0.0127 0.0127
Echinococcus granulosus tar DNA binding protein 0.0045 0.8721 0.8721
Giardia lamblia GTOR 0.0032 0.5396 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.2723 0.5047
Brugia malayi TAR-binding protein 0.0045 0.8721 0.8721
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.3315 0.6145
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.3315 0.6145
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0011 0.0127 0.0127
Echinococcus granulosus GPCR family 2 0.0011 0.0127 0.0127
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.0032 0.5396 1
Schistosoma mansoni tar DNA-binding protein 0.0045 0.8721 0.8721
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0032 0.5396 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.6283 0.6283
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0032 0.5396 0.5
Schistosoma mansoni tar DNA-binding protein 0.0045 0.8721 0.8721
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0032 0.5396 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.2128 0.3945
Loa Loa (eye worm) TAR-binding protein 0.0045 0.8721 0.8721
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.0032 0.5396 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.2128 0.3945
Toxoplasma gondii target of rapamycin (TOR), putative 0.0024 0.3315 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.208 0.3855
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0025 0.3741 0.6934
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.3735 0.6922
Echinococcus multilocularis tar DNA binding protein 0.0045 0.8721 0.8721
Trypanosoma cruzi target of rapamycin kinase 3 0.0025 0.3741 0.6934
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0045 0.8721 0.8721
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.1654 0.3066
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.208 0.3855
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.1661 0.3078
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.1661 0.3078
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.1661 0.3078
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.3315 0.6145
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.005 1 1
Schistosoma mansoni tar DNA-binding protein 0.0045 0.8721 0.8721
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.005 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.1654 0.3066
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0015 0.1117 0.207
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0032 0.5396 0.5396
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0035 0.6283 0.6283
Echinococcus multilocularis GPCR, family 2 0.0011 0.0127 0.0127
Trichomonas vaginalis PIKK family atypical protein kinase 0.0017 0.1661 0.3078
Loa Loa (eye worm) phosphatidylinositol 3 0.0032 0.5396 0.5396
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.3735 0.6922
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0013 0.0649 0.1204
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.5396 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.3315 0.6145
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0032 0.5396 0.5
Loa Loa (eye worm) RNA binding protein 0.0045 0.8721 0.8721
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.005 1 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0032 0.5396 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.3735 0.6922
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0011 0.0127 0.0127
Trichomonas vaginalis PIKK family atypical protein kinase 0.0032 0.5396 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0019 0.2128 0.3945
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0011 0.0127 0.0127
Schistosoma mansoni hypothetical protein 0.0011 0.0127 0.0127
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0035 0.6283 0.6283
Schistosoma mansoni tar DNA-binding protein 0.0045 0.8721 0.8721
Loa Loa (eye worm) hypothetical protein 0.0024 0.3434 0.3434
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0011 0.0127 0.0127
Trichomonas vaginalis PIKK family atypical protein kinase 0.0021 0.2548 0.4722
Trichomonas vaginalis PIKK family atypical protein kinase 0.0025 0.3735 0.6922
Trichomonas vaginalis PIKK family atypical protein kinase 0.0024 0.3315 0.6145

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -6.079 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) -4.383 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) -4.347 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 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 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 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.

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