Detailed information for compound 1487941

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 318.709 | Formula: C16H11ClO5
  • H donors: 2 H acceptors: 4 LogP: 3.67 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(C)cc2c1C(=O)c1c(C2=O)c(Cl)c(cc1O)O
  • InChi: 1S/C16H11ClO5/c1-6-3-7-11(10(4-6)22-2)16(21)12-8(18)5-9(19)14(17)13(12)15(7)20/h3-5,18-19H,1-2H3
  • InChiKey: WBJKPIHXBXZBEE-UHFFFAOYSA-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
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0053 0.051 0.0784
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0053 0.051 0.0784
Trypanosoma brucei prolyl endopeptidase 0.0107 0.6507 1
Toxoplasma gondii prolyl endopeptidase 0.0107 0.6507 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0107 0.6507 0.632
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0087 0.4241 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0139 1 1
Echinococcus granulosus prolyl endopeptidase 0.0107 0.6507 0.632
Echinococcus multilocularis prolyl endopeptidase 0.0107 0.6507 0.632
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0139 1 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0053 0.051 0.0784
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0049 0 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0049 0 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0139 1 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0139 1 1
Trypanosoma cruzi prolyl endopeptidase 0.0107 0.6507 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0053 0.051 0.0784
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0107 0.6507 1
Brugia malayi prolyl oligopeptidase family protein 0.0107 0.6507 0.632
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0107 0.6507 0.632
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0053 0.051 0.0784
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0139 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 7.6 uM Cytotoxicity against human U937 cells after 24 hrs by MTT assay ChEMBL. 21146414
IC50 (functional) = 13.3 uM Cytotoxicity against human Jurkat cells after 24 hrs by MTT assay ChEMBL. 21146414
IC50 (functional) = 24.8 uM Cytotoxicity against human K562 cells after 24 hrs by MTT assay ChEMBL. 21146414
MIC (functional) = 78.61 uM Antitrypanosomal activity against Trypanosoma brucei brucei S427 after 48 hrs by alamar blue assay ChEMBL. 21146414

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21146414

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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