Detailed information for compound 13857

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 401.526 | Formula: C20H27N5O2S
  • H donors: 2 H acceptors: 5 LogP: 1.88 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(Cc1ccccc1)/C=C/[C@H]1CCC(=O)N1CCCCSCc1n[nH]nn1
  • InChi: 1S/C20H27N5O2S/c26-18(14-16-6-2-1-3-7-16)10-8-17-9-11-20(27)25(17)12-4-5-13-28-15-19-21-23-24-22-19/h1-3,6-8,10,17-18,26H,4-5,9,11-15H2,(H,21,22,23,24)/b10-8+/t17-,18?/m0/s1
  • InChiKey: RYDCYDHZIZMYHC-NBGZVGPFSA-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 1 (subtype EP1), 42kDa Starlite/ChEMBL References
Homo sapiens prostaglandin D2 receptor (DP) Starlite/ChEMBL References
Homo sapiens prostaglandin F receptor (FP) Starlite/ChEMBL References
Homo sapiens prostaglandin E receptor 2 (subtype EP2), 53kDa Starlite/ChEMBL References
Homo sapiens prostaglandin I2 (prostacyclin) receptor (IP) Starlite/ChEMBL References
Homo sapiens thromboxane A2 receptor Starlite/ChEMBL References
Homo sapiens prostaglandin E receptor 3 (subtype EP3) Starlite/ChEMBL References
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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis rhodopsin orphan GPCR prostaglandin D2 receptor (DP) 359 aa 312 aa 23.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) matrixin family protein 0.0178 0.4963 0.6402
Loa Loa (eye worm) hypothetical protein 0.0228 0.7751 1
Loa Loa (eye worm) matrixin family protein 0.0163 0.4136 0.5336
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0228 0.7751 1
Mycobacterium ulcerans hydrolase 0.009 0 0.5
Brugia malayi Copper type II ascorbate-dependent monooxygenase, C-terminal domain containing protein 0.0121 0.1755 0.2264
Loa Loa (eye worm) hypothetical protein 0.0121 0.1755 0.2264
Mycobacterium leprae PROBABLE HYDROLASE 0.009 0 0.5
Onchocerca volvulus Matrilysin homolog 0.0163 0.4136 1
Schistosoma mansoni peptidylglycine monooxygenase 0.0121 0.1755 0.134
Brugia malayi Hemopexin family protein 0.0104 0.0827 0.1067
Onchocerca volvulus Matrix metalloproteinase homolog 0.0163 0.4136 1
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.009 0 0.5
Brugia malayi Matrixin family protein 0.0178 0.4963 0.6402
Schistosoma mansoni peptidyl-glycine monooxygenase 0.0228 0.7751 1
Schistosoma mansoni dopamine-beta-monooxygenase 0.0121 0.1755 0.134
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0268 1 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 66 nM Binding affinity towards EP4 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs ChEMBL. 12643927
Ki (binding) = 66 nM Binding affinity towards EP4 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs ChEMBL. 12643927
Ki (binding) > 13000 nM Binding affinity towards EP2 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs ChEMBL. 12643927
Ki (binding) > 13000 nM Binding affinity towards EP3 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs ChEMBL. 12643927
Ki (binding) > 13000 nM Binding affinity towards EP1 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs ChEMBL. 12643927
Ki (binding) > 13000 nM Binding affinity towards DP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs ChEMBL. 12643927
Ki (binding) > 13000 nM Binding affinity towards FP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs ChEMBL. 12643927
Ki (binding) > 13000 nM Binding affinity towards IP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs ChEMBL. 12643927
Ki (binding) > 13000 nM Binding affinity towards TP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs ChEMBL. 12643927
Ki (binding) > 13000 nM Binding affinity towards EP2 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs ChEMBL. 12643927
Ki (binding) > 13000 nM Binding affinity towards EP3 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs ChEMBL. 12643927
Ki (binding) > 13000 nM Binding affinity towards EP1 receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs ChEMBL. 12643927
Ki (binding) > 13000 nM Binding affinity towards DP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs ChEMBL. 12643927
Ki (binding) > 13000 nM Binding affinity towards FP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs ChEMBL. 12643927
Ki (binding) > 13000 nM Binding affinity towards IP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs ChEMBL. 12643927
Ki (binding) > 13000 nM Binding affinity towards TP receptor expressed in HEK293 ebna cells recombinantly expressing the corresponding human prostanoid cDNAs ChEMBL. 12643927

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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