Detailed information for compound 64252

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 413.431 | Formula: C21H26F3NO4
  • H donors: 1 H acceptors: 4 LogP: 3.52 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCCCCCN1[C@@H](CCC(=O)c2cccc(c2)C(F)(F)F)CCC1=O
  • InChi: 1S/C21H26F3NO4/c22-21(23,24)16-7-5-6-15(14-16)18(26)11-9-17-10-12-19(27)25(17)13-4-2-1-3-8-20(28)29/h5-7,14,17H,1-4,8-13H2,(H,28,29)/t17-/m0/s1
  • InChiKey: RFKBUOOIXPMTCS-KRWDZBQOSA-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 prostaglandin E receptor 4 (subtype EP4) 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
Echinococcus granulosus voltage dependent calcium channel 0.0101 0.1633 0.1309
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0118 0.2313 0.2255
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0101 0.1633 0.1309
Mycobacterium ulcerans adenylylate/guanylate cyclase 0.0166 0.4292 0.5
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0118 0.2313 0.2255
Echinococcus multilocularis integrin beta 2 0.0225 0.6751 0.8431
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0101 0.1633 0.1309
Schistosoma mansoni integrin beta subunit 0.0179 0.4846 0.578
Loa Loa (eye worm) calcium channel 0.0101 0.1633 0.101
Onchocerca volvulus Atrial natriuretic peptide receptor 3 homolog 0.0252 0.7878 1
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0118 0.2313 0.1741
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0101 0.1633 0.1309
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0101 0.1633 0.1309
Loa Loa (eye worm) hypothetical protein 0.0118 0.2313 0.1741
Schistosoma mansoni protein kinase 0.0252 0.7878 1
Loa Loa (eye worm) RGC/RGC protein kinase 0.0252 0.7878 0.772
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0101 0.1633 0.1309
Leishmania major extracellular receptor, putative 0.0078 0.0692 0.5
Echinococcus multilocularis receptor type guanylyl cyclase 0.0252 0.7878 1
Schistosoma mansoni neuropeptide receptor 0.0183 0.5012 0.6011
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0118 0.2313 0.2255
Echinococcus granulosus integrin beta 2 0.0225 0.6751 0.8431
Echinococcus granulosus neuropeptide receptor 0.0183 0.5012 0.6011
Schistosoma mansoni voltage-gated cation channel 0.0101 0.1633 0.1309
Entamoeba histolytica hypothetical protein 0.0078 0.0692 0.5
Onchocerca volvulus 0.0107 0.1893 0.1672
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0118 0.2313 0.2255
Brugia malayi Receptor family ligand binding region containing protein 0.0252 0.7878 0.772
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0101 0.1633 0.101
Loa Loa (eye worm) hypothetical protein 0.0118 0.2313 0.1741
Onchocerca volvulus 0.0118 0.2313 0.2255
Echinococcus granulosus receptor type guanylyl cyclase 0.0252 0.7878 1
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0101 0.1633 0.1309
Schistosoma mansoni tyrosine kinase 0.0087 0.1051 0.0499
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0118 0.2313 0.2255
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0118 0.2313 0.2255
Loa Loa (eye worm) hypothetical protein 0.0095 0.1388 0.0748
Echinococcus multilocularis voltage dependent calcium channel 0.0101 0.1633 0.1309
Loa Loa (eye worm) hypothetical protein 0.0118 0.2313 0.1741
Echinococcus multilocularis G protein coupled receptor 139 0.0183 0.5012 0.6011
Onchocerca volvulus 0.0118 0.2313 0.2255
Schistosoma mansoni tyrosine kinase 0.0087 0.1051 0.0499
Onchocerca volvulus Putative nachr subunit 0.0118 0.2313 0.2255
Echinococcus multilocularis atrial natriuretic peptide receptor 0.0223 0.6677 0.8328
Loa Loa (eye worm) RGC/RGC protein kinase 0.0252 0.7878 0.772
Loa Loa (eye worm) hypothetical protein 0.0087 0.1051 0.0385
Trypanosoma cruzi extracellular receptor, putative 0.0078 0.0692 1
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0101 0.1633 0.1309
Echinococcus granulosus tyrosine kinase 0.0087 0.1051 0.0499
Echinococcus multilocularis neuropeptide receptor 0.0183 0.5012 0.6011
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0118 0.2313 0.1741
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0101 0.1633 0.1309
Echinococcus granulosus atrial natriuretic peptide receptor 0.0223 0.6677 0.8328
Onchocerca volvulus 0.0118 0.2313 0.2255
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0101 0.1633 0.1309
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0061 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0101 0.1633 0.101
Brugia malayi Guanylyl cyclase protein 23 0.0107 0.1893 0.129
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0118 0.2313 0.2255
Echinococcus multilocularis voltage dependent calcium channel 0.0101 0.1633 0.1309
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0118 0.2313 0.2255
Brugia malayi Cation transporter family protein 0.0118 0.2313 0.1741
Echinococcus multilocularis tyrosine kinase 0.0087 0.1051 0.0499
Loa Loa (eye worm) RGC/RGC protein kinase 0.0107 0.1893 0.129
Loa Loa (eye worm) integrin beta-2 0.0304 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 10000 nM Agonist activity against recombinant prostanoid EP4 receptor stably transfected in CHO cells ChEMBL. 15026044
EC50 (functional) > 10000 nM Agonist activity against recombinant prostanoid EP4 receptor stably transfected in CHO cells ChEMBL. 15026044
Ki (binding) nM Binding affinity against prostanoid EP4 receptor; nd=Not determined ChEMBL. 15026044
Ki (binding) nM Binding affinity against prostanoid EP2 receptor; nd=Not determined ChEMBL. 15026044
Ki (binding) nM Binding affinity against prostanoid EP1 receptor; nd=Not determined ChEMBL. 15026044
Ki (binding) nM Binding affinity of the compound against prostanoid EP3 receptor; nd=Not determined ChEMBL. 15026044
Ki (binding) 0 nM Binding affinity against prostanoid EP1 receptor; nd=Not determined ChEMBL. 15026044
Ki (binding) 0 nM Binding affinity against prostanoid EP2 receptor; nd=Not determined ChEMBL. 15026044
Ki (binding) 0 nM Binding affinity of the compound against prostanoid EP3 receptor; nd=Not determined ChEMBL. 15026044
Ki (binding) 0 nM Binding affinity against prostanoid EP4 receptor; nd=Not determined ChEMBL. 15026044

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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