Detailed information for compound 1854452

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 496.878 | Formula: C22H26ClN2O7P
  • H donors: 4 H acceptors: 5 LogP: -0.19 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC(COP(=O)(O)O)(CCc1ccc(cc1Cl)Oc1ccc(cc1)c1coc(n1)CC)N
  • InChi: 1S/C22H26ClN2O7P/c1-2-21-25-20(12-30-21)16-4-6-17(7-5-16)32-18-8-3-15(19(23)11-18)9-10-22(24,13-26)14-31-33(27,28)29/h3-8,11-12,26H,2,9-10,13-14,24H2,1H3,(H2,27,28,29)
  • InChiKey: DSOHRDPNLXUUHP-UHFFFAOYSA-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 1 Starlite/ChEMBL No references
Homo sapiens sphingosine-1-phosphate receptor 3 Starlite/ChEMBL No 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 hypothetical protein 0.0164 0.0919 0.0867
Loa Loa (eye worm) hypothetical protein 0.0099 0.049 0.049
Echinococcus multilocularis SUMO activating enzyme subunit 1 0.0099 0.049 0.0424
Leishmania major ubiquitin-activating enzyme e1, putative 0.0096 0.0469 0.1554
Echinococcus multilocularis SUMO activating enzyme subunit 2 0.0055 0.0201 0.0134
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0057 0.0057
Echinococcus granulosus ubiquitin modifier activating enzyme 5 0.0055 0.0201 0.0134
Plasmodium vivax ubiquitin-activating enzyme E1, putative 0.0055 0.0201 0.0667
Trypanosoma cruzi adenosine kinase, putative 0.0171 0.0964 0.3191
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0069 0.0012
Trypanosoma brucei ubiquitin-activating enzyme E1, putative 0.0055 0.0201 0.0667
Trypanosoma brucei NEDD8-activating enzyme E1 regulatory subunit, putative 0.009 0.0433 0.1432
Leishmania major ubiquitin activating enzyme, putative 0.0484 0.302 1
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.06 0.06
Loa Loa (eye worm) hypothetical protein 0.0055 0.0201 0.0201
Brugia malayi Pax transcription factor protein 2 0.0233 0.1373 0.1373
Entamoeba histolytica autophagy protein apg7, putative 0.0055 0.0201 0.0134
Trypanosoma cruzi ubiquitin-activating enzyme E1, putative 0.0117 0.0608 0.2012
Onchocerca volvulus 0.0233 0.1373 1
Schistosoma mansoni ubiquitin-activating enzyme E1 0.0154 0.085 0.0798
Echinococcus multilocularis NEDD8 activating enzyme E1 catalytic subunit 0.1547 1 1
Loa Loa (eye worm) hypothetical protein 0.0171 0.0964 0.0964
Trichomonas vaginalis ubiquitin-activating enzyme E1 X, putative 0.0092 0.0442 0.0344
Plasmodium falciparum ubiquitin-activating enzyme E1 0.018 0.1024 0.3389
Toxoplasma gondii kinase, pfkB family protein 0.0171 0.0964 0.0964
Toxoplasma gondii NEDD8-activating enzyme E1 catalytic subunit 0.1547 1 1
Schistosoma mansoni sumo-1-activating enzyme E1a 0.0099 0.049 0.0436
Echinococcus granulosus ubiquitin modifier activating enzyme ATG7 0.0055 0.0201 0.0134
Trypanosoma cruzi ubiquitin activating enzyme, putative 0.0055 0.0201 0.0667
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.015 0.0822 0.0889
Brugia malayi MoeZ/MoeB domain containing protein 0.0055 0.0201 0.0201
Trypanosoma brucei E1-like ubiquitin-activating enzyme, putative 0.0055 0.0201 0.0667
Toxoplasma gondii ThiF family protein 0.0065 0.0268 0.0268
Plasmodium falciparum ubiquitin-activating enzyme 0.0055 0.0201 0.0667
Trypanosoma cruzi ubiquitin activating enzyme, putative 0.0484 0.302 1
Trypanosoma brucei adenosine kinase, putative 0.0171 0.0964 0.3191
Leishmania major ubiquitin-activating enzyme e1, putative 0.0117 0.0608 0.2012
Leishmania major ubiquitin-activating enzyme-like protein 0.0055 0.0201 0.0667
Trypanosoma brucei molybdopterin synthase sulphurylase protein, putative 0.0055 0.0201 0.0667
Echinococcus granulosus SUMO activating enzyme subunit 1 0.0099 0.049 0.0424
Trypanosoma cruzi ubiquitin activating enzyme, putative 0.0055 0.0201 0.0667
Echinococcus multilocularis ubiquitin modifier activating enzyme 6 0.018 0.1024 0.0962
Brugia malayi hypothetical protein 0.0035 0.0069 0.0069
Leishmania major adenosine kinase, putative 0.0171 0.0964 0.3191
Echinococcus granulosus NEDD8 activating enzyme E1 catalytic subunit 0.1547 1 1
Giardia lamblia Ubiquitin-conjugating enzyme E1 0.0117 0.0608 1
Plasmodium vivax autophagy-related protein 7, putative 0.0055 0.0201 0.0667
Trypanosoma cruzi E1-like ubiquitin-activating enzyme, putative 0.0055 0.0201 0.0667
Trypanosoma cruzi Ubiquitin-like modifier-activating enzyme ATG7, putative 0.0055 0.0201 0.0667
Loa Loa (eye worm) ectopic membrane ruffles in embryo protein 1 0.1547 1 1
Brugia malayi ThiF family protein 0.0099 0.049 0.049
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0088 0.0416 0.0307
Brugia malayi CG1749-PA 0.0055 0.0201 0.0201
Trypanosoma brucei ubiquitin-activating enzyme E1, putative 0.0117 0.0608 0.2012
Trypanosoma cruzi ubiquitin-activating enzyme, putative 0.0055 0.0201 0.0667
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0065 0.0268 0.0095
Brugia malayi ThiF family protein 0.009 0.0433 0.0433
Plasmodium falciparum SUMO-activating enzyme subunit 2 0.0055 0.0201 0.0667
Trypanosoma cruzi ubiquitin-activating enzyme-like protein 0.0055 0.0201 0.0667
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0065 0.0268 0.0095
Echinococcus granulosus ubiquitin modifier activating enzyme 1 0.018 0.1024 0.0962
Brugia malayi ube1-prov protein 0.018 0.1024 0.1024
Echinococcus multilocularis ubiquitin modifier activating enzyme ATG7 0.0055 0.0201 0.0134
Toxoplasma gondii autophagy-related protein 7 atg7, putative 0.0055 0.0201 0.0201
Loa Loa (eye worm) hypothetical protein 0.0033 0.0057 0.0057
Plasmodium falciparum NEDD8-activating enzyme E1 catalytic subunit, putative 0.0484 0.302 1
Trypanosoma brucei ubiquitin-activating enzyme E1, putative 0.0096 0.0469 0.1554
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.1104 0.709 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0157 0.0157
Leishmania major hypothetical protein, conserved 0.009 0.0433 0.1432
Toxoplasma gondii ThiF family protein 0.0055 0.0201 0.0201
Schistosoma mansoni clathrin coat associated protein ap-50 0.0129 0.0684 0.0631
Toxoplasma gondii ThiF family protein 0.0055 0.0201 0.0201
Toxoplasma gondii hypothetical protein 0.0099 0.049 0.049
Trypanosoma cruzi ubiquitin activating enzyme, putative 0.0484 0.302 1
Loa Loa (eye worm) pax transcription factor protein 2 0.0233 0.1373 0.1373
Schistosoma mansoni ubiquitin-activating enzyme E1b 0.0055 0.0201 0.0146
Entamoeba histolytica ubiquitin-activating enzyme, putative 0.018 0.1024 0.0962
Schistosoma mansoni ubiquitin-activating enzyme E1C 0.1547 1 1
Echinococcus multilocularis ubiquitin modifier activating enzyme 1 0.018 0.1024 0.0962
Entamoeba histolytica ubiquitin-activating enzyme, putative 0.0055 0.0201 0.0134
Trypanosoma cruzi E1-like ubiquitin-activating enzyme, putative 0.0055 0.0201 0.0667
Leishmania major NAD/FAD dependent dehydrogenase, putative 0.0055 0.0201 0.0667
Schistosoma mansoni clathrin coat associated protein ap-50 0.0129 0.0684 0.0631
Echinococcus multilocularis geminin 0.0164 0.0919 0.0856
Plasmodium vivax SUMO-activating enzyme subunit 2, putative 0.0065 0.0268 0.0887
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.015 0.0822 0.0889
Trypanosoma brucei NEDD8 activating enzyme subunit, putative 0.0484 0.302 1
Loa Loa (eye worm) ube1-prov protein 0.018 0.1024 0.1024
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.1118 0.7182 1
Plasmodium vivax ubiquitin-activating enzyme, putative 0.0065 0.0268 0.0887
Echinococcus multilocularis NEDD8 activating enzyme E1 regulatory subunit 0.009 0.0433 0.0366
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0157 0.0157
Entamoeba histolytica HesA/MoeB/ThiF family protein, putative 0.0055 0.0201 0.0134
Plasmodium vivax ubiquitin-activating enzyme, putative 0.0055 0.0201 0.0667
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.0065 0.0268 0.0095
Echinococcus granulosus adenosine kinase 0.0171 0.0964 0.0901
Echinococcus granulosus sumo-activating enzyme subunit 2 0.0055 0.0201 0.0134
Toxoplasma gondii ThiF family protein 0.009 0.0433 0.0433
Entamoeba histolytica ubiquitin-activating enzyme E1 1, putative 0.015 0.0822 0.0759
Toxoplasma gondii ThiF family protein 0.0055 0.0201 0.0201
Trypanosoma brucei Ubiquitin-like modifier-activating enzyme ATG7, putative 0.0055 0.0201 0.0667
Trypanosoma brucei ubiquitin activating enzyme, putative 0.0055 0.0201 0.0667
Schistosoma mansoni hypothetical protein 0.0035 0.0069 0.0012
Echinococcus multilocularis adenosine kinase 0.0171 0.0964 0.0901
Entamoeba histolytica ubiquitin-activating enzyme, putative 0.1547 1 1
Plasmodium vivax ubiquitin-activating enzyme E1C, putative 0.0484 0.302 1
Schistosoma mansoni app binding protein 0.009 0.0433 0.0378
Schistosoma mansoni adenosine kinase 0.0171 0.0964 0.0912
Trypanosoma cruzi Ubiquitin-like modifier-activating enzyme ATG7, putative 0.0055 0.0201 0.0667
Trypanosoma cruzi adenosine kinase, putative 0.0171 0.0964 0.3191
Trypanosoma brucei ubiquitin-activating enzyme E1, putative 0.0055 0.0201 0.0667
Plasmodium falciparum autophagy-related protein 7, putative 0.0055 0.0201 0.0667
Plasmodium falciparum ubiquitin-activating enzyme 0.0065 0.0268 0.0887
Loa Loa (eye worm) hypothetical protein 0.0055 0.0201 0.0201
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0157 0.0157
Schistosoma mansoni ubiquitin-activating enzyme E1-related 0.0055 0.0201 0.0146
Entamoeba histolytica ubiquitin-activating enzyme, putative 0.0065 0.0268 0.0201
Brugia malayi ThiF family protein 0.0055 0.0201 0.0201
Echinococcus granulosus geminin 0.0164 0.0919 0.0856
Loa Loa (eye worm) hypothetical protein 0.009 0.0433 0.0433
Brugia malayi Adenosine kinase-like 0.0171 0.0964 0.0964
Loa Loa (eye worm) ubiquitin-activating enzyme 5 0.0055 0.0201 0.0201
Trypanosoma brucei adenosine kinase, putative 0.0171 0.0964 0.3191
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0157 0.0157
Mycobacterium leprae POSSIBLE MOLYBDOPTERIN BIOSYNTHESIS PROTEIN MOEY 0.0055 0.0201 0.5
Trypanosoma cruzi ubiquitin-activating enzyme E1, putative 0.0117 0.0608 0.2012
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.009 0.0433 0.0331
Echinococcus multilocularis ubiquitin modifier activating enzyme 5 0.0055 0.0201 0.0134
Trypanosoma cruzi ubiquitin-activating enzyme E1, putative 0.0086 0.0403 0.1334
Brugia malayi E1-like protein-activating enzyme Gsa7p/Apg7p containing protein 0.0055 0.0201 0.0201
Plasmodium vivax ubiquitin activating enzyme, putative 0.0099 0.049 0.1622
Trypanosoma cruzi molybdopterin synthase sulphurylase-like protein, putative 0.0055 0.0201 0.0667
Echinococcus multilocularis adenylyltransferase and sulfurtransferase 0.0055 0.0201 0.0134
Plasmodium falciparum ubiquitin-activating enzyme E1, putative 0.0055 0.0201 0.0667
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.06 0.06
Trypanosoma cruzi NEDD8-activating enzyme E1 regulatory subunit, putative 0.009 0.0433 0.1432
Echinococcus granulosus NEDD8 activating enzyme E1 regulatory subunit 0.009 0.0433 0.0366
Trichomonas vaginalis molybdopterin biosynthesis moeb protein, putative 0.0484 0.302 0.4038
Trichomonas vaginalis ubiquitin-activating enzyme E1, putative 0.009 0.0433 0.0331
Entamoeba histolytica molybdenum cofactor synthesis protein3, putative 0.0055 0.0201 0.0134
Leishmania major ubiquitin-activating enzyme, putative 0.0055 0.0201 0.0667
Schistosoma mansoni adenosine kinase 0.0171 0.0964 0.0912
Trypanosoma cruzi ubiquitin-activating enzyme, putative 0.0055 0.0201 0.0667
Trypanosoma brucei ubiquitin activating enzyme, putative 0.0055 0.0201 0.0667
Echinococcus granulosus ubiquitin modifier activating enzyme 6 0.018 0.1024 0.0962
Leishmania major ubiquitin activating E1 enzyme, putative 0.0055 0.0201 0.0667
Plasmodium falciparum SUMO-activating enzyme subunit 1 0.0099 0.049 0.1622
Schistosoma mansoni hypothetical protein 0.0055 0.0201 0.0146
Brugia malayi MH2 domain containing protein 0.0116 0.06 0.06
Leishmania major ubiquitin activating enzyme, putative 0.0055 0.0201 0.0667
Loa Loa (eye worm) ThiF family protein 0.0065 0.0268 0.0268
Schistosoma mansoni hypothetical protein 0.0164 0.0919 0.0867
Schistosoma mansoni ubiquitin-activating enzyme E1 0.0055 0.0201 0.0146
Mycobacterium leprae PROBABLE MOLYBDENUM COFACTOR BIOSYNTHESIS PROTEIN MOEB1 (MPT-SYNTHASE SULFURYLASE) (MOLYBDOPTERIN SYNTHASE SULPHURYLASE) 0.0055 0.0201 0.5
Entamoeba histolytica ThiF family protein 0.009 0.0433 0.0366
Echinococcus granulosus adenylyltransferase and sulfurtransferase 0.0055 0.0201 0.0134
Trichomonas vaginalis ubiquitin-activating enzyme E1c, putative 0.015 0.0822 0.0889
Schistosoma mansoni sumo-1-activating enzyme E1a 0.0044 0.0128 0.0072
Mycobacterium ulcerans bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase 0.1104 0.709 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 27 nM Agonist activity at S1P1 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay ChEMBL. No reference
EC50 (binding) = 349 nM Agonist activity at S1P3 receptor (unknown origin) expressed in CHO cells preincubated for 2 hrs followed by D2-labeled IP1 and Ab-Cryp addition measured after 1 hr by fluorescence assay ChEMBL. No reference

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

No literature references available for this target.

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