Detailed information for compound 104683

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 435.621 | Formula: C27H33NO2S
  • H donors: 1 H acceptors: 1 LogP: 7.02 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Oc1ccc2c(c1)sc(c2Cc1ccc(cc1)OCCN1CCCCC1)C1CCCC1
  • InChi: 1S/C27H33NO2S/c29-22-10-13-24-25(27(31-26(24)19-22)21-6-2-3-7-21)18-20-8-11-23(12-9-20)30-17-16-28-14-4-1-5-15-28/h8-13,19,21,29H,1-7,14-18H2
  • InChiKey: GCRDKSGKSQLPDO-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
Echinococcus multilocularis CAAX prenyl protease 2 0.0181 1 1
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0037 0.1312 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.2044 0.2044
Loa Loa (eye worm) heat shock protein 90 0.0032 0.1004 0.1004
Trichomonas vaginalis heat shock protein, putative 0.0026 0.0607 0.0366
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1853 0.1853
Trichomonas vaginalis heat shock protein, putative 0.0026 0.0607 0.0366
Leishmania major heat shock protein 83-1 0.0032 0.1004 0.0423
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2931 0.2931
Brugia malayi Endoplasmin precursor 0.0032 0.1004 0.1004
Schistosoma mansoni jumonji domain containing protein 0.0058 0.2582 0.2582
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.2582 0.2582
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.1098 0.1098
Leishmania major heat shock protein 83-1 0.0032 0.1004 0.0423
Trypanosoma cruzi heat shock protein 85, putative 0.0032 0.1004 0.0816
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1853 0.1853
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.1853 0.1853
Trichomonas vaginalis heat shock protein, putative 0.0026 0.0607 0.0366
Echinococcus granulosus heat shock protein 90 0.0032 0.1004 0.1004
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1853 0.1853
Loa Loa (eye worm) endoplasmin 0.0032 0.1004 0.1004
Entamoeba histolytica CAAX amino terminal protease family 0.0037 0.1312 0.0343
Toxoplasma gondii CAAX amino terminal protease family protein 0.0037 0.1312 0.3377
Chlamydia trachomatis hypothetical protein 0.0037 0.1312 0.5
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM23, putative 0.004 0.1485 0.7407
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0093 0.4683 0.4683
Plasmodium vivax protease, putative 0.0037 0.1312 0.3377
Schistosoma mansoni heat shock protein 0.0032 0.1004 0.1004
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1853 0.1853
Brugia malayi heat shock protein 90 0.0032 0.1004 0.1004
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2931 0.2931
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.004 0.1485 0.1485
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.2044 0.2044
Echinococcus granulosus endoplasmin 0.0026 0.0607 0.0607
Leishmania major heat shock protein 83-1 0.0032 0.1004 0.0423
Leishmania major heat shock protein 83-1 0.0032 0.1004 0.0423
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0058 0.2582 0.2582
Entamoeba histolytica CAAX amino terminal protease family 0.0037 0.1312 0.0343
Brugia malayi RNA binding protein 0.0064 0.2931 0.2931
Loa Loa (eye worm) hypothetical protein 0.0181 1 1
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0181 1 1
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0058 0.2582 0.2582
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0037 0.1312 1
Leishmania major heat shock protein 83-1 0.0032 0.1004 0.0423
Leishmania major heat shock protein 83-1 0.0032 0.1004 0.0423
Echinococcus multilocularis heat shock protein 90 0.0032 0.1004 0.1004
Leishmania major heat shock protein 83-1 0.0032 0.1004 0.0423
Mycobacterium tuberculosis Probable integral membrane protein 0.0037 0.1312 1
Wolbachia endosymbiont of Brugia malayi heat shock protein 90 0.0026 0.0607 0.5
Brugia malayi jmjC domain containing protein 0.0058 0.2582 0.2582
Trypanosoma cruzi heat shock protein 85, putative 0.0032 0.1004 0.0816
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM10, putative 0.0047 0.1918 1
Echinococcus multilocularis heat shock protein 0.0032 0.1004 0.1004
Leishmania major heat shock protein 83-1 0.0032 0.1004 0.0423
Mycobacterium ulcerans hypothetical protein 0.0037 0.1312 1
Trypanosoma cruzi heat shock protein 85, putative 0.0026 0.0607 0.041
Plasmodium falciparum protease, putative 0.0037 0.1312 0.637
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2931 0.2931
Leishmania major heat shock protein 83-1 0.0032 0.1004 0.0423
Toxoplasma gondii hypothetical protein 0.0037 0.1312 0.3377
Loa Loa (eye worm) hypothetical protein 0.0034 0.1098 0.1098
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0181 1 1
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.2931 0.2931
Loa Loa (eye worm) RNA binding protein 0.0064 0.2931 0.2931
Giardia lamblia Hypothetical protein 0.0181 1 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2931 0.2931
Loa Loa (eye worm) TAR-binding protein 0.0064 0.2931 0.2931
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0181 1 1
Trypanosoma cruzi heat shock protein 85, putative 0.0032 0.1004 0.0816
Echinococcus multilocularis expressed protein 0.0047 0.1918 0.1918
Leishmania major heat shock protein 83-1 0.0032 0.1004 0.0423
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.1853 0.1853
Leishmania major heat shock protein 83-1 0.0032 0.1004 0.0423
Toxoplasma gondii TIM10 family protein, putative 0.0047 0.1918 1
Onchocerca volvulus 0.0093 0.4683 1
Loa Loa (eye worm) transport to inner mitochondrial membrane family member 0.0047 0.1918 0.1918
Schistosoma mansoni jumonji/arid domain-containing protein 0.0058 0.2582 0.2582
Brugia malayi hypothetical protein 0.0036 0.125 0.125
Schistosoma mansoni endoplasmin 0.0032 0.1004 0.1004
Echinococcus granulosus heat shock protein 0.0032 0.1004 0.1004
Trypanosoma cruzi heat shock protein 90, putative 0.0032 0.1004 0.0816
Schistosoma mansoni tar DNA-binding protein 0.0064 0.2931 0.2931
Echinococcus multilocularis endoplasmin 0.0026 0.0607 0.0607
Schistosoma mansoni hypothetical protein 0.0034 0.1098 0.1098
Mycobacterium leprae PROBABLE CHAPERONE PROTEIN HTPG (HEAT SHOCK PROTEIN) (HSP90 FAMILY PROTEIN) (HIGH TEMPERATURE PROTEIN G) 0.0026 0.0607 0.5
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.2931 0.2931
Mycobacterium tuberculosis Conserved hypothetical protein 0.0037 0.1312 1
Treponema pallidum hypothetical protein 0.0037 0.1312 1
Giardia lamblia Heat shock protein HSP 90-alpha 0.0032 0.1004 0.0423
Toxoplasma gondii hypothetical protein 0.0037 0.1312 0.3377
Echinococcus granulosus CAAX prenyl protease 2 0.0181 1 1
Toxoplasma gondii mitochondrial inner membrane translocase subunit TIM17, putative 0.004 0.1485 0.5269
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.004 0.1485 0.1485
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0093 0.4683 0.4683
Trypanosoma cruzi Heat shock protein 83, putative 0.0032 0.1004 0.0816
Trypanosoma brucei CAAX amino terminal protease, putative 0.0181 1 1
Plasmodium falciparum mitochondrial import inner membrane translocase subunit TIM10, putative 0.0047 0.1918 1
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0181 1 1
Leishmania major heat shock protein 83-1 0.0032 0.1004 0.0423
Echinococcus multilocularis lysine specific demethylase 5A 0.0058 0.2582 0.2582
Echinococcus granulosus tar DNA binding protein 0.0064 0.2931 0.2931
Echinococcus granulosus heat shock protein heat shock protein 90 alpha 0.0026 0.0607 0.0607
Echinococcus granulosus heat shock protein 90 0.0026 0.0607 0.0607
Echinococcus granulosus expressed protein 0.0047 0.1918 0.1918
Echinococcus multilocularis mitochondrial import inner membrane translocase subunit TIM23, putative 0.004 0.1485 0.1485
Mycobacterium ulcerans hypothetical protein 0.0037 0.1312 1
Brugia malayi Trypsin family protein 0.0093 0.4683 0.4683
Schistosoma mansoni endoplasmin 0.0032 0.1004 0.1004
Echinococcus multilocularis heat shock protein 90 0.0026 0.0607 0.0607
Schistosoma mansoni hypothetical protein 0.004 0.1485 0.1485
Leishmania major heat shock protein 83-1 0.0032 0.1004 0.0423
Brugia malayi Mitochondrial import inner membrane translocase subunit TIM10 0.0047 0.1918 0.1918
Schistosoma mansoni jumonji/arid domain-containing protein 0.0058 0.2582 0.2582
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0181 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0046 0.1853 0.1853
Brugia malayi jmjC domain containing protein 0.0058 0.2582 0.2582
Brugia malayi hypothetical protein 0.0036 0.125 0.125
Leishmania major heat shock protein 83-1 0.0032 0.1004 0.0423
Trichomonas vaginalis heat shock protein, putative 0.0032 0.1004 0.0773
Toxoplasma gondii mitochondrial import inner membrane translocase subunit TIM10, putative 0.0047 0.1918 1
Loa Loa (eye worm) hypothetical protein 0.0093 0.4683 0.4683
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.2044 0.2044
Schistosoma mansoni mitochondrial import inner membrane translocase subunit tim10 0.0047 0.1918 0.1918
Leishmania major heat shock protein 83-1 0.0032 0.1004 0.0423
Brugia malayi Mitochondrial import inner membrane translocase subunit Tim17 family protein 0.004 0.1485 0.1485
Brugia malayi TAR-binding protein 0.0064 0.2931 0.2931
Entamoeba histolytica CAAX prenyl protease family 0.0181 1 1
Echinococcus granulosus lysine specific demethylase 5A 0.0058 0.2582 0.2582
Mycobacterium ulcerans integral membrane protein 0.0037 0.1312 1
Plasmodium falciparum heat shock protein 90 0.0032 0.1004 0.4519
Echinococcus multilocularis tar DNA binding protein 0.0064 0.2931 0.2931
Leishmania major heat shock protein 83-1 0.0032 0.1004 0.0423
Loa Loa (eye worm) hypothetical protein 0.0093 0.4683 0.4683
Schistosoma mansoni heat shock protein 0.0032 0.1004 0.1004
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0046 0.1853 0.1853
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0181 1 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.2044 0.2044
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0046 0.1853 0.1853
Trypanosoma cruzi heat shock protein 90, putative 0.0026 0.0607 0.041
Plasmodium vivax mitochondrial import inner membrane translocase subunit TIM23, putative 0.004 0.1485 0.5269
Leishmania major heat shock protein 83-1 0.0032 0.1004 0.0423
Loa Loa (eye worm) hypothetical protein 0.004 0.1485 0.1485

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) Effect on serum cholesterol level as tissue specific estrogen agonist assay in ovariectomized rat model: significant decrease at <=10 mg/kg dose ChEMBL. No reference
Activity (functional) Tissue specific estrogen agonist effect in an ovariectomized rat model utilizing uterine eosinophil peroxidase activity : Not significant ChEMBL. No reference
Activity (functional) 0 Effect on uterine weight as tissue specific estrogen agonist assay in ovariectomized rat model at 0.1 mg/kg dose: Not significant ChEMBL. No reference
Activity (functional) 0 Tissue specific estrogen agonist effect in an ovariectomized rat model utilizing uterine eosinophil peroxidase activity : Not significant ChEMBL. No reference
Activity (functional) 0 Effect on serum cholesterol level as tissue specific estrogen agonist assay in ovariectomized rat model: significant decrease at <=10 mg/kg dose ChEMBL. No reference
Dose (functional) = 10 nM Inhibition of MCF-7 cell proliferation stimulated by 10e-12 M estradiol ChEMBL. No reference
Dose (functional) = 10 nM Inhibition of MCF-7 cell proliferation stimulated by 10e-12 M estradiol ChEMBL. No reference
Efficacy (functional) > 10 % Tissue specific estrogen agonist effect in an ovariectomized rat model utilizing serum cholesterol levels as end points ChEMBL. No reference
Efficacy (functional) > 10 % Tissue specific estrogen agonist effect in an ovariectomized rat model utilizing serum cholesterol levels as end points ChEMBL. No reference
IC50 (functional) = 10 nM Antiproliferative activity against human MCF7 cells ChEMBL. 22405286
RBA (binding) = 0.04 Binding affinity against estrogen receptor relative to [3H]-estradiol ChEMBL. No reference
RBA (binding) = 0.23 Displacement of [3H]-estradiol from estrogen receptor ChEMBL. 22405286
RBA (functional) = 1.59 Displacement of tritiated [3H]-raloxifene binding in MCF-7 cell lysate ChEMBL. No reference
RBA (binding) = 2.86 Displacement of [3H]-raloxifene from estrogen receptor ChEMBL. 22405286
RBA (binding) = 0.04 Binding affinity against estrogen receptor relative to [3H]-estradiol ChEMBL. No reference
RBA (functional) = 1.59 Displacement of tritiated [3H]-raloxifene binding in MCF-7 cell lysate ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 22405286

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

1 literature reference was collected for this gene.

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