Detailed information for compound 1823369

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 499.533 | Formula: C29H26FN3O4
  • H donors: 1 H acceptors: 3 LogP: 4.26 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCCCc1nc2cc(ccc2c(=O)n1c1ccc(cc1)F)C1=NO[C@](C1)(C)c1ccccc1
  • InChi: 1S/C29H26FN3O4/c1-29(20-7-3-2-4-8-20)18-25(32-37-29)19-11-16-23-24(17-19)31-26(9-5-6-10-27(34)35)33(28(23)36)22-14-12-21(30)13-15-22/h2-4,7-8,11-17H,5-6,9-10,18H2,1H3,(H,34,35)/t29-/m0/s1
  • InChiKey: WYBPFGGKPINVKS-LJAQVGFWSA-N  


Substructure search Similarity search

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 prostaglandin D2 receptor 2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni cercarial elastase (S01 family) 0.0565 1 1
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0565 1 1
Brugia malayi hypothetical protein 0.0565 1 1
Brugia malayi Trypsin-like protease protein 5 0.0565 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0565 1 1
Loa Loa (eye worm) glutamate receptor 0.0261 0.3416 0.3416
Onchocerca volvulus 0.0565 1 0.5
Echinococcus granulosus transmembrane protease serine 3 0.0565 1 1
Brugia malayi Trypsin family protein 0.0565 1 1
Echinococcus multilocularis transmembrane protease serine 3 0.0565 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0565 1 1
Schistosoma mansoni hypothetical protein 0.0565 1 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0236 0.2887 0.2489
Echinococcus granulosus protein tyrosine kinase 0.05 0.8598 0.813
Schistosoma mansoni cercarial elastase (S01 family) 0.0565 1 1
Brugia malayi Trypsin family protein 0.0565 1 1
Loa Loa (eye worm) hypothetical protein 0.0321 0.4717 0.4717
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0565 1 1
Schistosoma mansoni metabotropic glutamate receptor 0.0218 0.2502 0.2083
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0565 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0565 1 1
Schistosoma mansoni hypothetical protein 0.0565 1 1
Loa Loa (eye worm) hypothetical protein 0.0565 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0565 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0565 1 1
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0321 0.4717 0.2955
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0565 1 1
Loa Loa (eye worm) hypothetical protein 0.0565 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0565 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0565 1 1
Onchocerca volvulus 0.0565 1 0.5
Brugia malayi Trypsin family protein 0.0565 1 1
Echinococcus multilocularis Mastin 0.0565 1 1
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0565 1 1
Onchocerca volvulus 0.0565 1 0.5
Echinococcus granulosus Mastin 0.0565 1 1
Schistosoma mansoni tyrosine kinase 0.05 0.8598 0.852
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0565 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0565 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0565 1 1
Loa Loa (eye worm) hypothetical protein 0.0565 1 1
Loa Loa (eye worm) hypothetical protein 0.0565 1 1
Echinococcus granulosus glycoprotein Antigen 5 0.0565 1 1
Loa Loa (eye worm) hypothetical protein 0.0565 1 1
Loa Loa (eye worm) hypothetical protein 0.0565 1 1
Echinococcus granulosus enteropeptidase 0.0565 1 1
Echinococcus multilocularis enteropeptidase 0.0565 1 1
Onchocerca volvulus 0.0565 1 0.5
Echinococcus multilocularis protein tyrosine kinase 0.05 0.8598 0.813
Echinococcus multilocularis glycoprotein Antigen 5 0.0565 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0565 1 1
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0296 0.4188 0.3863
Loa Loa (eye worm) trypsin family protein 0.0565 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0565 1 1
Loa Loa (eye worm) hypothetical protein 0.0565 1 1
Brugia malayi Protein kinase domain containing protein 0.0506 0.8726 0.8655
Mycobacterium ulcerans hypothetical protein 0.0565 1 0.5
Loa Loa (eye worm) TK/FAK protein kinase 0.0506 0.8726 0.8726
Schistosoma mansoni cercarial elastase (S01 family) 0.0565 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0565 1 1
Onchocerca volvulus 0.0565 1 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0565 1 1
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0565 1 1
Echinococcus granulosus metabotropic glutamate receptor 5 0.0321 0.4717 0.2955
Onchocerca volvulus 0.0565 1 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0565 1 1
Brugia malayi Metabotropic glutamate receptor precursor. 0.0261 0.3416 0.3048

Activities

Activity type Activity value Assay description Source Reference
CLH (ADMET) = 0.9 ml/min Clearance in human hepatocytes ChEMBL. 24556380
IC50 (functional) = 8.1 nM Antagonist activity at human CRTH2 receptor expressed in HEK cells assessed as inhibition of forskolin-induced cAMP formation preincubated for 10 mins followed by forskolin challenge measured after 10 to 60 mins by ELISA assay ChEMBL. 24556380
Ki (binding) = 3.7 nM Antagonist activity at human CRTH2 receptor expressed in CHO-1 cells assessed as inhibition of PGD2-induced Ca2+ flux preincubated for 30 mins followed by PGD2 challenge measured after 60 mins by chemiluminescence assay ChEMBL. 24556380

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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