Detailed information for compound 23172

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 532.099 | Formula: C29H30ClN5OS
  • H donors: 1 H acceptors: 3 LogP: 5.27 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC1NNC2N1C1SC(CC1C(=NC2)c1ccccc1Cl)C#CCC12CCCc3c2c(NC1=O)ccc3
  • InChi: 1S/C29H22ClN5OS/c1-17-33-34-24-16-31-26(20-10-2-3-11-22(20)30)21-15-19(37-27(21)35(17)24)9-6-14-29-13-5-8-18-7-4-12-23(25(18)29)32-28(29)36/h2-4,7,10-12,15H,5,8,13-14,16H2,1H3,(H,32,36)
  • InChiKey: GNTFXSAAQPPTCU-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
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.1575 0.918 0.5
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.1575 0.918 0.5
Schistosoma mansoni integrin alpha 0.1091 0.5813 0.5813
Loa Loa (eye worm) hypothetical protein 0.0602 0.2414 0.2414
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.1693 1 1
Loa Loa (eye worm) hypothetical protein 0.0825 0.3966 0.3966
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.1693 1 0.5
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.1693 1 0.5
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.1693 1 0.5
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.1693 1 0.5
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.1693 1 0.5
Echinococcus multilocularis integrin alpha 3 0.0836 0.4043 0.2883
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.1217 0.669 0.669
Schistosoma mansoni integrin alpha-ps 0.0489 0.163 0.163
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.1693 1 0.5
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.1575 0.918 0.5
Brugia malayi Angiotensin-converting enzyme family protein 0.1217 0.669 0.4514
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.1575 0.918 0.5
Echinococcus granulosus integrin alpha 3 0.0836 0.4043 0.2883
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.1693 1 1
Echinococcus granulosus ribonucleoside diphosphate reductase large 0.1693 1 1
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.1693 1 1
Loa Loa (eye worm) hypothetical protein 0.0856 0.4184 0.4184
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.1693 1 1
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.1693 1 0.5
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.1575 0.918 1
Brugia malayi Integrin alpha pat-2 precursor 0.1091 0.5813 0.3061
Loa Loa (eye worm) integrin alpha pat-2 0.1681 0.992 0.992

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.7 nM PAF-antagonist activity determined in dog platelets by PAF-binding assay ChEMBL. 2002463
IC50 (binding) = 0.7 nM PAF-antagonist activity determined in dog platelets by PAF-binding assay ChEMBL. 2002463
ID50 (functional) = 0.008 mg kg-1 Inhibition of PAF-induced bronchoconstriction in the guinea pig after intravenous administration ChEMBL. 2002463
ID50 (functional) = 0.008 mg kg-1 Inhibition of PAF-induced bronchoconstriction in the guinea pig after intravenous administration ChEMBL. 2002463
ID50 (functional) = 0.3 mg kg-1 Inhibition of PAF-induced bronchoconstriction in guinea pig after oral administration after two-hour pretreatment time ChEMBL. 2002463

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.

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