Detailed information for compound 205995

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 369.479 | Formula: C20H36NO3P
  • H donors: 3 H acceptors: 3 LogP: 2.22 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCc1ccc(cc1)CCCCNCCCP(=O)(O)O
  • InChi: 1S/C20H36NO3P/c1-2-3-4-5-6-10-19-12-14-20(15-13-19)11-7-8-16-21-17-9-18-25(22,23)24/h12-15,21H,2-11,16-18H2,1H3,(H2,22,23,24)
  • InChiKey: LSZRFUXALRHLHB-UHFFFAOYSA-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 sphingosine-1-phosphate receptor 4 Starlite/ChEMBL References
Homo sapiens sphingosine-1-phosphate receptor 1 Starlite/ChEMBL References
Homo sapiens sphingosine-1-phosphate receptor 3 Starlite/ChEMBL References
Homo sapiens sphingosine-1-phosphate 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
Trypanosoma cruzi DNA polymerase kappa, putative 0.0043 0.0809 0.0779
Mycobacterium tuberculosis Probable oxidoreductase 0.0076 0.2532 0.1875
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0076 0.2532 0.2508
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0076 0.2532 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0076 0.2532 0.2508
Echinococcus granulosus geminin 0.0189 0.8392 0.8251
Trypanosoma cruzi hexokinase, putative 0.0089 0.3188 0.3166
Brugia malayi hexokinase type II 0.0028 0.0039 0.0039
Loa Loa (eye worm) glutathione reductase 0.022 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0043 0.0809 0.0779
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0809 0.0779
Plasmodium vivax hexokinase, putative 0.0089 0.3188 0.3166
Loa Loa (eye worm) hexokinase 0.0089 0.3188 0.3188
Toxoplasma gondii hexokinase 0.0089 0.3188 0.3166
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0809 0.0779
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0042 0.0742 0.0712
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0076 0.2532 1
Leishmania major DNA polymerase kappa, putative 0.0043 0.0809 0.0779
Trypanosoma brucei DNA polymerase IV, putative 0.0043 0.0809 0.0779
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0076 0.2532 0.2508
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0076 0.2532 0.2532
Loa Loa (eye worm) thioredoxin reductase 0.022 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0076 0.2532 0.2508
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0056 0.1481 0.1481
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0076 0.2532 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.1461 0.1461
Echinococcus multilocularis hexokinase 0.0089 0.3188 0.2588
Schistosoma mansoni terminal deoxycytidyl transferase 0.0043 0.0809 0.0277
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0043 0.0809 0.0277
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0076 0.2532 0.2508
Loa Loa (eye worm) hypothetical protein 0.0061 0.172 0.172
Schistosoma mansoni hypothetical protein 0.0189 0.8392 0.8299
Trypanosoma brucei unspecified product 0.0043 0.0809 0.0779
Echinococcus granulosus hexokinase 0.0089 0.3188 0.2588
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0809 0.0779
Echinococcus granulosus hexokinase 0.0089 0.3188 0.2588
Echinococcus multilocularis hexokinase 0.0089 0.3188 0.2588
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0076 0.2532 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.0039 0.0039
Echinococcus granulosus hexokinase 0.0089 0.3188 0.2588
Loa Loa (eye worm) hypothetical protein 0.0028 0.0039 0.0039
Trichomonas vaginalis mercuric reductase, putative 0.0076 0.2532 1
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0076 0.2532 0.1875
Brugia malayi hypothetical protein 0.0028 0.0032 0.0032
Echinococcus multilocularis dna polymerase eta 0.0071 0.2285 0.1606
Echinococcus multilocularis hexokinase 0.0089 0.3188 0.2588
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0076 0.2532 0.5
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0076 0.2532 0.2508
Plasmodium falciparum thioredoxin reductase 0.022 1 1
Entamoeba histolytica hexokinase 2 0.0089 0.3188 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0076 0.2532 0.2508
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0076 0.2532 0.2508
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0043 0.0809 0.0779
Trypanosoma cruzi DNA polymerase eta, putative 0.0042 0.0742 0.0712
Trypanosoma brucei hexokinase, putative 0.0089 0.3188 0.3166
Trypanosoma cruzi hexokinase, putative 0.0089 0.3188 0.3166
Onchocerca volvulus 0.0089 0.3188 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.022 1 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0076 0.2532 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0809 0.0779
Leishmania major trypanothione reductase 0.022 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0056 0.1461 0.1461
Onchocerca volvulus 0.0089 0.3188 1
Trypanosoma brucei hexokinase 0.0089 0.3188 0.3166
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0076 0.2532 0.2508
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0809 0.0779
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0076 0.2532 0.2508
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0076 0.2532 0.2508
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0809 0.0779
Trypanosoma cruzi trypanothione reductase, putative 0.0076 0.2532 0.2508
Loa Loa (eye worm) hexokinase type II 0.0089 0.3188 0.3188
Brugia malayi Hexokinase family protein 0.0089 0.3188 0.3188
Treponema pallidum hexokinase (hxk) 0.0089 0.3188 1
Trypanosoma brucei DNA polymerase IV, putative 0.0043 0.0809 0.0779
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0076 0.2532 0.2508
Trypanosoma cruzi DNA polymerase kappa, putative 0.0043 0.0809 0.0779
Echinococcus granulosus hexokinase type 2 0.0089 0.3188 0.2588
Schistosoma mansoni hypothetical protein 0.0189 0.8392 0.8299
Giardia lamblia NADH oxidase lateral transfer candidate 0.0076 0.2532 1
Schistosoma mansoni DNA polymerase eta 0.0071 0.2285 0.1839
Leishmania major hexokinase, putative 0.0089 0.3188 0.3166
Plasmodium falciparum glutathione reductase 0.0076 0.2532 0.2508
Trypanosoma brucei unspecified product 0.003 0.0114 0.0082
Trypanosoma brucei DNA polymerase kappa, putative 0.003 0.0114 0.0082
Loa Loa (eye worm) hypothetical protein 0.0038 0.0547 0.0547
Echinococcus granulosus thioredoxin glutathione reductase 0.022 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0071 0.2285 0.226
Plasmodium vivax thioredoxin reductase, putative 0.022 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0809 0.0779
Brugia malayi ImpB/MucB/SamB family protein 0.0071 0.2285 0.2285
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0076 0.2532 0.2508
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0076 0.2532 0.2508
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0076 0.2532 0.5
Schistosoma mansoni hexokinase 0.0089 0.3188 0.2794
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0076 0.2532 0.2508
Echinococcus multilocularis hexokinase type 2 0.0089 0.3188 0.2588
Trichomonas vaginalis glutathione reductase, putative 0.0076 0.2532 1
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0043 0.0809 0.0809
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0076 0.2532 0.2508
Onchocerca volvulus 0.0089 0.3188 1
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0076 0.2532 0.1875
Brugia malayi hexokinase 0.0089 0.3188 0.3188
Mycobacterium tuberculosis Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot 0.0076 0.2532 0.1875
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0809 0.0779
Trypanosoma brucei DNA polymerase kappa, putative 0.003 0.0114 0.0082
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0809 0.0779
Loa Loa (eye worm) hexokinase 0.0089 0.3188 0.3188
Echinococcus granulosus dna polymerase eta 0.0071 0.2285 0.1606
Trypanosoma brucei DNA polymerase eta, putative 0.0071 0.2285 0.226
Echinococcus multilocularis thioredoxin glutathione reductase 0.022 1 1
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0076 0.2532 0.2508
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0076 0.2532 0.1875
Brugia malayi latrophilin 2 splice variant baaae 0.0038 0.0547 0.0547
Echinococcus multilocularis geminin 0.0189 0.8392 0.8251
Toxoplasma gondii thioredoxin reductase 0.022 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0043 0.0809 0.0779
Brugia malayi Hexokinase family protein 0.0056 0.1468 0.1468
Trypanosoma cruzi DNA polymerase kappa, putative 0.0043 0.0809 0.0779
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0076 0.2532 0.2508
Brugia malayi Thioredoxin reductase 0.022 1 1
Leishmania major DNA polymerase eta, putative 0.0042 0.0742 0.0712
Leishmania major DNA polymerase eta, putative 0.0071 0.2285 0.226
Plasmodium falciparum hexokinase 0.0089 0.3188 0.3166
Brugia malayi ImpB/MucB/SamB family protein 0.0043 0.0809 0.0809
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.1461 0.1461
Trypanosoma brucei trypanothione reductase 0.022 1 1
Leishmania major hexokinase, putative 0.0089 0.3188 0.3166
Trypanosoma brucei hexokinase 0.0089 0.3188 0.3166
Plasmodium falciparum glutathione reductase 0.022 1 1
Plasmodium falciparum thioredoxin reductase 0.0076 0.2532 0.2508
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0056 0.1481 0.1481
Plasmodium vivax glutathione reductase, putative 0.022 1 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.2285 0.2285
Loa Loa (eye worm) hexokinase 0.0056 0.1468 0.1468
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0076 0.2532 0.2508
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0076 0.2532 0.2508
Trypanosoma cruzi trypanothione reductase, putative 0.022 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.003 0.0114 0.0082
Loa Loa (eye worm) hypothetical protein 0.0028 0.0032 0.0032
Toxoplasma gondii NADPH-glutathione reductase 0.0076 0.2532 0.2508
Trypanosoma brucei DNA polymerase kappa, putative 0.0043 0.0809 0.0779
Trypanosoma brucei unspecified product 0.003 0.0114 0.0082
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0076 0.2532 0.1875
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0076 0.2532 0.2508
Entamoeba histolytica hexokinase 1 0.0089 0.3188 1
Loa Loa (eye worm) hypothetical protein 0.0056 0.1461 0.1461
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0076 0.2532 0.21

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 360 nM Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand ChEMBL. 15177460
IC50 (binding) = 360 nM Binding affinity to human Sphingosine 1-phosphate receptor 1 expressed in CHO cells was determined by using [33P]-S1P as radioligand ChEMBL. 15177460
IC50 (binding) = 590 nM Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand ChEMBL. 15177460
IC50 (binding) = 590 nM Binding affinity to human sphingosine 1-phosphate receptor 5 expressed in CHO cells was determined by using [33P]-S1P as radioligand ChEMBL. 15177460
IC50 (binding) = 1000 nM Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand ChEMBL. 15177460
IC50 (binding) = 1000 nM Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand ChEMBL. 15177460
IC50 (binding) = 2000 nM Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand ChEMBL. 15177460
IC50 (binding) = 2000 nM Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand ChEMBL. 15177460
IC50 (binding) > 10000 nM Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand ChEMBL. 15177460
IC50 (binding) > 10000 nM Binding affinity to human sphingosine 1-phosphate receptor 4 expressed in CHO cells was determined by using [33P]-S1P as radioligand ChEMBL. 15177460

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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