Detailed information for compound 173840

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 565.103 | Formula: C31H37ClN4O4
  • H donors: 2 H acceptors: 3 LogP: 4.85 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCO/C(=C/1\C(=NC(=C(C1c1ccccc1Cl)C(=O)NC(C)(C)C)C)COCCn1c(C)nc2c1cccc2)/O
  • InChi: 1S/C31H37ClN4O4/c1-7-40-30(38)28-24(18-39-17-16-36-20(3)34-23-14-10-11-15-25(23)36)33-19(2)26(29(37)35-31(4,5)6)27(28)21-12-8-9-13-22(21)32/h8-15,27,38H,7,16-18H2,1-6H3,(H,35,37)/b30-28+
  • InChiKey: CWWHGYKGRHDFBA-SJCQXOIGSA-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 No 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
Trypanosoma cruzi Serine/threonine-protein kinase NEK16, putative 0.0821 0.1779 1
Loa Loa (eye worm) matrixin family protein 0.0374 0.0695 0.6533
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.4217 1 1
Plasmodium vivax dipeptidyl aminopeptidase 3, putative 0.16 0.3664 0.2293
Toxoplasma gondii cathepsin CPC2 0.16 0.3664 0.2293
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.4217 1 1
Trypanosoma brucei Serine/threonine-protein kinase NEK11, putative 0.0821 0.1779 0.5
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0205 0.0287 0.1169
Onchocerca volvulus 0.0239 0.0369 0.2511
Trypanosoma cruzi Serine/threonine-protein kinase NEK11, putative 0.0821 0.1779 1
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0244 0.0381 0.0381
Echinococcus granulosus serine:threonine protein kinase Nek1 0.0801 0.1729 1
Mycobacterium ulcerans hydrolase 0.0205 0.0287 0.5
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.4217 1 1
Schistosoma mansoni hypothetical protein 0.0239 0.0369 0.0369
Toxoplasma gondii preprocathepsin c precursor, putative 0.4217 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0821 0.1779 0.1779
Toxoplasma gondii cathepsin CPC1 0.4217 1 1
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.4217 1 1
Trypanosoma cruzi NIMA-related kinase, putative 0.0821 0.1779 1
Loa Loa (eye worm) hypothetical protein 0.0244 0.0381 0.2395
Giardia lamblia Dipeptidyl-peptidase I precursor 0.16 0.3664 0.2293
Plasmodium falciparum dipeptidyl aminopeptidase 3 0.16 0.3664 0.2293
Onchocerca volvulus Matrilysin homolog 0.0449 0.0878 1
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.4217 1 1
Brugia malayi Matrixin family protein 0.0483 0.0959 1
Echinococcus multilocularis serine:threonine protein kinase Nek1 0.0801 0.1729 1
Loa Loa (eye worm) hypothetical protein 0.0205 0.0287 0.1169
Leishmania major protein kinase, putative,serine/threonine-protein kinase Nek1, putative 0.0821 0.1779 0.5
Brugia malayi Hemopexin family protein 0.0239 0.0369 0.2241
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0205 0.0287 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.2617 0.6126 1
Mycobacterium leprae PROBABLE HYDROLASE 0.0205 0.0287 0.5
Trypanosoma brucei Serine/threonine-protein kinase NEK16, putative 0.0821 0.1779 0.5
Trypanosoma brucei NIMA-related protein kinase 0.0821 0.1779 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.0374 0.0695 0.7317
Giardia lamblia Encystation-specific protease 0.16 0.3664 0.2293
Trypanosoma cruzi Serine/threonine-protein kinase NEK11, putative 0.0821 0.1779 1
Leishmania major protein kinase, putative 0.0821 0.1779 0.5
Entamoeba histolytica serine/threonine protein kinase, putative 0.0821 0.1779 0.5
Giardia lamblia Dipeptidyl-peptidase I precursor 0.16 0.3664 0.2293
Leishmania major serine/threonine-protein kinase, putative 0.0821 0.1779 0.5
Loa Loa (eye worm) matrixin family protein 0.0483 0.0959 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 34 mg kg-1 In vivo for PAF antagonist activity in mice after oral administration ChEMBL. No reference
F (ADMET) = 30 % Oral bioavailability in dog ChEMBL. No reference
IC50 (functional) = 7.5 nM Inhibitory effect on PAF induced platelets aggregation in rabbit ChEMBL. No reference
IC50 (functional) = 7.5 nM Inhibitory effect on PAF induced platelets aggregation in rabbit ChEMBL. No reference
T1/2 (ADMET) = 1.2 hr Plasma half life of the compound was evaluated in Dog ChEMBL. No reference

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

No literature references available for this target.

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