Detailed information for compound 44371

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 456.947 | Formula: C25H17ClN4OS
  • H donors: 0 H acceptors: 2 LogP: 5.31 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nnc2n1c1sc(cc1C(=NC2)c1ccccc1Cl)C#Cc1ccc2c(c1)CCO2
  • InChi: 1S/C25H17ClN4OS/c1-15-28-29-23-14-27-24(19-4-2-3-5-21(19)26)20-13-18(32-25(20)30(15)23)8-6-16-7-9-22-17(12-16)10-11-31-22/h2-5,7,9,12-13H,10-11,14H2,1H3
  • InChiKey: OHDKJLCMZRMSHN-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens platelet-activating factor receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus g-protein coupled receptor platelet-activating factor receptor 342 aa 302 aa 22.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.1279 0.2798 1
Loa Loa (eye worm) hypothetical protein 0.0945 0.181 0.4828
Echinococcus multilocularis endothelin converting enzyme 1 0.1279 0.2798 1
Plasmodium falciparum plasmepsin II 0.126 0.274 1
Plasmodium vivax aspartyl proteinase, putative 0.126 0.274 1
Loa Loa (eye worm) peptidase family M13 containing protein 0.0945 0.181 0.4828
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0645 0.0922 0.0922
Schistosoma mansoni cathepsin D (A01 family) 0.3713 1 1
Loa Loa (eye worm) hypothetical protein 0.0968 0.1875 0.5172
Loa Loa (eye worm) hypothetical protein 0.0945 0.181 0.4828
Plasmodium falciparum plasmepsin I 0.126 0.274 1
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0645 0.0922 0.0922
Echinococcus granulosus endothelin converting enzyme 1 0.1279 0.2798 1
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0645 0.0922 0.0922
Loa Loa (eye worm) hypothetical protein 0.0968 0.1875 0.5172
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.126 0.274 0.274
Plasmodium falciparum plasmepsin VI 0.126 0.274 1
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.1279 0.2798 0.5
Mycobacterium leprae probable zinc metalloprotease 0.1279 0.2798 0.5
Loa Loa (eye worm) hypothetical protein 0.1279 0.2798 1
Loa Loa (eye worm) hypothetical protein 0.1279 0.2798 1
Brugia malayi Peptidase family M13 containing protein 0.1279 0.2798 0.5
Loa Loa (eye worm) aspartic protease BmAsp-2 0.126 0.274 0.9699
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.1279 0.2798 0.2798
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.126 0.274 0.5
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0645 0.0922 0.0922
Loa Loa (eye worm) hypothetical protein 0.0968 0.1875 0.5172
Loa Loa (eye worm) peptidase family M13 containing protein 0.0945 0.181 0.4828
Plasmodium falciparum plasmepsin IV 0.126 0.274 1
Toxoplasma gondii peptidase family M13 protein 0.1279 0.2798 1
Toxoplasma gondii aspartyl protease ASP1 0.126 0.274 0.9692
Loa Loa (eye worm) hypothetical protein 0.0968 0.1875 0.5172
Loa Loa (eye worm) hypothetical protein 0.126 0.274 0.9699
Loa Loa (eye worm) hypothetical protein 0.0945 0.181 0.4828
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.1279 0.2798 0.5
Loa Loa (eye worm) hypothetical protein 0.0945 0.181 0.4828
Plasmodium vivax plasmepsin IV, putative 0.126 0.274 1
Schistosoma mansoni neprilysin-2 (M13 family) 0.0645 0.0922 0.0922
Loa Loa (eye worm) hypothetical protein 0.0968 0.1875 0.5172
Onchocerca volvulus 0.0634 0.0888 0.5
Mycobacterium ulcerans zinc metalloprotease 0.1279 0.2798 0.5
Loa Loa (eye worm) hypothetical protein 0.0968 0.1875 0.5172
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.126 0.274 0.9692

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 420 nM In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets. ChEMBL. 2016721
IC50 (binding) = 420 nM In vitro for platelet activating factor receptor antagonist activity in a binding assay using washed whole dog platelets. ChEMBL. 2016721
ID50 (functional) = 0.2 mg kg-1 In vivo inhibitory dose against PAF-induced bronchoconstriction in guinea pig upon intravenous administration after one-minute pre-treatment time. ChEMBL. 2016721
Inhibition (functional) = 7 % In vivo inhibition against PAF-induced bronchoconstriction in guinea pig at 1 mg/kg dose upon peroral administration after one-minute pre-treatment time. ChEMBL. 2016721

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.