Detailed information for compound 323424

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 497.446 | Formula: C20H31F3N3O6P
  • H donors: 4 H acceptors: 5 LogP: 1.64 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)C(F)(F)F.CCCCCCCCc1ccc2c(c1)nc([nH]2)[C@@H](COP(=O)(O)O)N
  • InChi: 1S/C17H28N3O4P.C3H3F3O2/c1-2-3-4-5-6-7-8-13-9-10-15-16(11-13)20-17(19-15)14(18)12-24-25(21,22)23;1-8-2(7)3(4,5)6/h9-11,14H,2-8,12,18H2,1H3,(H,19,20)(H2,21,22,23);1H3/t14-;/m1./s1
  • InChiKey: ZAIVJJHPTWFKCF-PFEQFJNWSA-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 sphingosine-1-phosphate receptor 4 Starlite/ChEMBL References
Homo sapiens sphingosine-1-phosphate receptor 5 Starlite/ChEMBL References
Homo sapiens sphingosine-1-phosphate receptor 1 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
Loa Loa (eye worm) reduced folate carrier family protein 0.005 0.0059 0.0078
Echinococcus multilocularis Major facilitator superfamily, general substrate transporter 0.0149 0.0374 0.0492
Onchocerca volvulus 0.005 0.0059 0.0092
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.2057 0.6459 0.8489
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.3167 1 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.2417 0.7609 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0059 0.0078
Schistosoma mansoni hypothetical protein 0.0149 0.0374 0.0491
Loa Loa (eye worm) hypothetical protein 0.005 0.0059 0.0078
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.2417 0.7609 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0059 0.0078
Loa Loa (eye worm) hypothetical protein 0.005 0.0059 0.0078
Loa Loa (eye worm) thymidylate synthase 0.2057 0.6459 0.8489
Brugia malayi dihydrofolate reductase family protein 0.2417 0.7609 1
Trichomonas vaginalis conserved hypothetical protein 0.0979 0.302 0.5
Chlamydia trachomatis dihydrofolate reductase 0.2417 0.7609 0.5
Brugia malayi folate-like transporter 3 0.005 0.0059 0.0078
Echinococcus granulosus folate receptor beta 0.0829 0.2544 0.3344
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.2417 0.7609 1
Onchocerca volvulus 0.005 0.0059 0.0092
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.0148 0.0372 1
Schistosoma mansoni hypothetical protein 0.0052 0.0064 0.0084
Loa Loa (eye worm) hypothetical protein 0.005 0.0059 0.0078
Loa Loa (eye worm) hypothetical protein 0.005 0.0059 0.0078
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.3167 1 0.5
Onchocerca volvulus Folate transporter 1 homolog 0.005 0.0059 0.0092
Echinococcus granulosus Major facilitator superfamily general substrate transporter 0.0149 0.0374 0.0492
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.3167 1 1
Brugia malayi thymidylate synthase 0.2057 0.6459 0.8489
Echinococcus multilocularis folate receptor beta 0.0829 0.2544 0.3344
Brugia malayi hypothetical protein 0.0979 0.302 0.3969
Echinococcus granulosus thymidylate synthase 0.2057 0.6459 0.8489
Brugia malayi Dihydrofolate reductase 0.2417 0.7609 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.3167 1 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.2417 0.7609 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0059 0.0078
Entamoeba histolytica hypothetical protein 0.005 0.0059 0.5
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT 0.0148 0.0372 0.0484
Giardia lamblia Hypothetical protein 0.005 0.0059 0.5
Onchocerca volvulus 0.2057 0.6459 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0059 0.0078
Schistosoma mansoni dihydrofolate reductase 0.2417 0.7609 1
Onchocerca volvulus 0.005 0.0059 0.0092
Loa Loa (eye worm) hypothetical protein 0.005 0.0059 0.0078
Brugia malayi Reduced folate carrier family protein 0.005 0.0059 0.0078
Mycobacterium ulcerans thymidylate synthase 0.2057 0.6459 0.8488
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.0148 0.0372 0.0484
Onchocerca volvulus Folate transporter 1 homolog 0.005 0.0059 0.0092
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.2057 0.6459 0.8488
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.2057 0.6459 0.8488
Onchocerca volvulus 0.0033 0.0004 0.0006
Echinococcus multilocularis thymidylate synthase 0.2057 0.6459 0.8489
Onchocerca volvulus Folate transporter 1 homolog 0.005 0.0059 0.0092
Echinococcus multilocularis dihydrofolate reductase 0.2417 0.7609 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0059 0.0078
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.3167 1 1
Echinococcus granulosus dihydrofolate reductase 0.2417 0.7609 1
Onchocerca volvulus 0.005 0.0059 0.0092
Mycobacterium tuberculosis Hypothetical protein 0.0979 0.302 0.3966

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) nM In vitro binding affinity towards human Sphingosine 1-phosphate receptor 3 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; na denotes not active ChEMBL. 15341948
EC50 (binding) nM In vitro binding affinity towards human Sphingosine 1-phosphate receptor 2 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; na denotes not active ChEMBL. 15341948
EC50 (binding) 0 nM In vitro binding affinity towards human Sphingosine 1-phosphate receptor 2 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; na denotes not active ChEMBL. 15341948
EC50 (binding) 0 nM In vitro binding affinity towards human Sphingosine 1-phosphate receptor 3 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; na denotes not active ChEMBL. 15341948
EC50 (binding) = 8.2 nM In vitro binding affinity towards human Sphingosine 1-phosphate receptor 5 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; partial agonist ChEMBL. 15341948
EC50 (binding) = 8.2 nM In vitro binding affinity towards human Sphingosine 1-phosphate receptor 5 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; partial agonist ChEMBL. 15341948
EC50 (binding) = 21 nM In vitro binding affinity towards human Sphingosine 1-phosphate receptor 1 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; partial agonist ChEMBL. 15341948
EC50 (binding) = 21 nM In vitro binding affinity towards human Sphingosine 1-phosphate receptor 1 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand; partial agonist ChEMBL. 15341948
EC50 (binding) = 36 nM In vitro binding affinity towards human Sphingosine 1-phosphate receptor 4 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand ChEMBL. 15341948
EC50 (binding) = 36 nM In vitro binding affinity towards human Sphingosine 1-phosphate receptor 4 expressed in HEK293T cells was determined using [gamma-35S]-GTP as radioligand ChEMBL. 15341948

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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