Detailed information for compound 335289

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 496.739 | Formula: C28H46F2N2OS
  • H donors: 2 H acceptors: 1 LogP: 10.26 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCCCCCCCCCCCCNC(=O)[C@H]1CSC(N1)c1cc(F)cc(c1)F
  • InChi: 1S/C28H46F2N2OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-27(33)26-22-34-28(32-26)23-19-24(29)21-25(30)20-23/h19-21,26,28,32H,2-18,22H2,1H3,(H,31,33)/t26-,28?/m1/s1
  • InChiKey: ZEXCNPYTILVNOH-HSLSYKTRSA-N  

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
Brugia malayi Muscle positioning protein 4 0.025 0.1292 0.1298
Plasmodium falciparum cysteine repeat modular protein 1 0.0293 0.1882 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0441 0.3873 0.5716
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0441 0.3873 0.5716
Loa Loa (eye worm) hypothetical protein 0.0504 0.4724 0.7265
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0209 0.0747 0.0623
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0504 0.4724 0.7102
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0635 0.6502 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0635 0.6502 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0635 0.6502 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0575 0.568 0.8661
Loa Loa (eye worm) hypothetical protein 0.0192 0.0515 0.0792
Onchocerca volvulus 0.025 0.1292 0.1298
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0241 0.1175 0.1576
Onchocerca volvulus 0.0293 0.1882 0.2284
Trypanosoma cruzi prolyl endopeptidase 0.0441 0.3873 1
Trypanosoma brucei prolyl endopeptidase 0.0441 0.3873 1
Schistosoma mansoni hypothetical protein 0.0293 0.1882 0.2472
Loa Loa (eye worm) DOMON domain-containing protein 0.0192 0.0515 0.0792
Onchocerca volvulus Prolyl endopeptidase homolog 0.0441 0.3873 0.5609
Loa Loa (eye worm) prolyl oligopeptidase 0.0635 0.6502 1
Brugia malayi Kringle domain containing protein 0.0293 0.1882 0.2284
Toxoplasma gondii PAN domain-containing protein 0.0894 1 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0293 0.1882 0.5
Loa Loa (eye worm) hypothetical protein 0.0293 0.1882 0.2895
Echinococcus granulosus tissue type plasminogen activator 0.0293 0.1882 0.1328
Loa Loa (eye worm) hypothetical protein 0.0441 0.3873 0.5957
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0241 0.1175 0.1576
Loa Loa (eye worm) hypothetical protein 0.0504 0.4724 0.7265
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0241 0.1175 0.1576
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0441 0.3873 1
Brugia malayi prolyl oligopeptidase family protein 0.0635 0.6502 1
Leishmania major hypothetical protein, conserved 0.0293 0.1882 0.3785
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0241 0.1175 0.1576
Brugia malayi prolyl oligopeptidase family protein 0.0441 0.3873 0.5609
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0241 0.1175 0.1576
Echinococcus multilocularis tissue type plasminogen activator 0.0293 0.1882 0.1328
Brugia malayi Trypsin family protein 0.0504 0.4724 0.703
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0241 0.1175 0.132
Loa Loa (eye worm) TK/ROR protein kinase 0.0293 0.1882 0.2895
Loa Loa (eye worm) hypothetical protein 0.025 0.1292 0.1987
Echinococcus multilocularis prolyl endopeptidase 0.0441 0.3873 0.5065
Trypanosoma cruzi hypothetical protein, conserved 0.0293 0.1882 0.3785
Brugia malayi prolyl oligopeptidase family protein 0.0241 0.1175 0.1102
Schistosoma mansoni hypothetical protein 0.0192 0.0515 0.0244
Onchocerca volvulus 0.0504 0.4724 0.703
Brugia malayi Protein kinase domain containing protein 0.0293 0.1882 0.2284
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0204 0.067 0.5
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0352 0.2679 1
Echinococcus granulosus prolyl endopeptidase 0.0441 0.3873 0.5065
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0635 0.6502 1
Onchocerca volvulus 0.0359 0.2761 0.3752
Toxoplasma gondii prolyl endopeptidase 0.0441 0.3873 0.3058
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0204 0.067 0.5
Toxoplasma gondii kringle domain-containing protein 0.0293 0.1882 0.0802

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 10.6 uM Antiproliferative activity against prostate cancer PPC-1 cell line using sulforhodamine B(SRB) assay ChEMBL. 15801848
IC50 (functional) = 10.6 uM Antiproliferative activity against prostate cancer PPC-1 cell line using sulforhodamine B(SRB) assay ChEMBL. 15801848
IC50 (functional) = 11.2 uM Antiproliferative activity against prostate cancer LNCaP Cell line using sulforhodamine B(SRB) assay ChEMBL. 15801848
IC50 (functional) = 11.2 uM Antiproliferative activity against prostate cancer LNCaP Cell line using sulforhodamine B(SRB) assay ChEMBL. 15801848
IC50 (functional) > 20 uM Antiproliferative effect against RH7777 cell line using sulforhodamine B(SRB) assay ChEMBL. 15801848
IC50 (functional) > 20 uM Antiproliferative activity against prostate cancer DU-145 cell line using sulforhodamine B(SRB) assay ChEMBL. 15801848
IC50 (functional) > 20 uM Antiproliferative activity against prostate cancer PC-3 cell line using sulforhodamine B(SRB) assay ChEMBL. 15801848
IC50 (functional) > 20 uM Antiproliferative activity against prostate cancer TSU-Pr1 cell line using sulforhodamine B(SRB) assay ChEMBL. 15801848
IC50 (functional) > 20 uM Antiproliferative activity against prostate cancer DU-145 cell line using sulforhodamine B(SRB) assay ChEMBL. 15801848
IC50 (functional) > 20 uM Antiproliferative activity against prostate cancer PC-3 cell line using sulforhodamine B(SRB) assay ChEMBL. 15801848
IC50 (functional) > 20 uM Antiproliferative activity against prostate cancer TSU-Pr1 cell line using sulforhodamine B(SRB) assay ChEMBL. 15801848

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 15801848

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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