Detailed information for compound 1121190

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 547.463 | Formula: C26H25F3N3O5P
  • H donors: 4 H acceptors: 4 LogP: 0.76 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OP(=O)(OC[C@@](c1[nH]cc(n1)c1ccc(c(c1)C(F)(F)F)OCc1ccc(cc1)c1ccccc1)(N)C)O
  • InChi: 1S/C26H25F3N3O5P/c1-25(30,16-37-38(33,34)35)24-31-14-22(32-24)20-11-12-23(21(13-20)26(27,28)29)36-15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-14H,15-16,30H2,1H3,(H,31,32)(H2,33,34,35)/t25-/m0/s1
  • InChiKey: LXNKUNKMYYJPKD-VWLOTQADSA-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 5 Starlite/ChEMBL References
Homo sapiens sphingosine-1-phosphate receptor 1 Starlite/ChEMBL References
Homo sapiens sphingosine-1-phosphate receptor 4 Starlite/ChEMBL References
Homo sapiens sphingosine-1-phosphate receptor 3 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
Schistosoma mansoni intermediate filament proteins 0.0056 0.0099 0.0099
Schistosoma mansoni lamin 0.0056 0.0099 0.0099
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0027 0.0021 0.0021
Echinococcus multilocularis lysosomal alpha glucosidase 0.0181 0.0435 0.0435
Loa Loa (eye worm) TAR-binding protein 0.0064 0.012 0.1121
Loa Loa (eye worm) latrophilin receptor protein 2 0.0101 0.0219 0.2057
Schistosoma mansoni cpg binding protein 0.0061 0.0113 0.0113
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0071 0.0139 0.0139
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0021 0.0005 0.0005
Echinococcus granulosus histone lysine methyltransferase setb 0.008 0.0162 0.0162
Echinococcus granulosus cpg binding protein 0.0067 0.0128 0.0128
Echinococcus granulosus intermediate filament protein 0.0056 0.0099 0.0099
Echinococcus multilocularis peregrin 0.0032 0.0034 0.0034
Onchocerca volvulus 0.0054 0.0092 0.0551
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.006 0.0111 0.0111
Onchocerca volvulus 0.0056 0.0099 0.0608
Echinococcus multilocularis lysosomal alpha glucosidase 0.0181 0.0435 0.0435
Loa Loa (eye worm) hypothetical protein 0.0043 0.0065 0.0594
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0054 0.0092 0.0633
Entamoeba histolytica protein kinase, putative 0.1181 0.3125 1
Echinococcus multilocularis lysine specific demethylase 5A 0.0036 0.0044 0.0044
Brugia malayi jmjC domain containing protein 0.0041 0.0059 0.0308
Echinococcus multilocularis zinc finger protein 0.0026 0.0017 0.0017
Echinococcus granulosus lamin dm0 0.0056 0.0099 0.0099
Brugia malayi Bromodomain containing protein 0.0088 0.0185 0.1531
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0095 0.0204 0.1718
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.0204 0.0204
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.0204 0.0204
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.0204 0.0204
Schistosoma mansoni hypothetical protein 0.0101 0.0219 0.0219
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.008 0.0162 0.0162
Echinococcus multilocularis survival motor neuron protein 1 0.0263 0.0655 0.0655
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0101 0.0219 0.0219
Echinococcus granulosus fetal alzheimer antigen falz 0.0029 0.0026 0.0026
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.004 0.0056 0.0516
Brugia malayi Calcitonin receptor-like protein seb-1 0.0318 0.0805 0.7539
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.0204 0.0204
Brugia malayi F/Y-rich N-terminus family protein 0.0033 0.0036 0.0085
Echinococcus multilocularis microtubule associated protein 2 0.3735 1 1
Onchocerca volvulus 0.0105 0.023 0.1713
Loa Loa (eye worm) hypothetical protein 0.008 0.0162 0.1519
Schistosoma mansoni hypothetical protein 0.0101 0.0219 0.0219
Echinococcus granulosus jumonji domain containing protein 0.0041 0.0058 0.0058
Echinococcus granulosus survival motor neuron protein 1 0.0263 0.0655 0.0655
Loa Loa (eye worm) hypothetical protein 0.0263 0.0655 0.6185
Loa Loa (eye worm) RNA binding protein 0.0064 0.012 0.1121
Echinococcus granulosus peregrin 0.0032 0.0034 0.0034
Brugia malayi hypothetical protein 0.0263 0.0655 0.6091
Schistosoma mansoni cpg binding protein 0.0067 0.0128 0.0128
Brugia malayi Latrophilin receptor protein 2 0.0101 0.0219 0.1862
Loa Loa (eye worm) hypothetical protein 0.005 0.0084 0.0774
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.0059 0.0059
Onchocerca volvulus 0.0469 0.1211 1
Loa Loa (eye worm) hypothetical protein 0.0218 0.0534 0.5034
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0029 0.0026 0.0026
Loa Loa (eye worm) hypothetical protein 0.0318 0.0805 0.7598
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0101 0.0219 0.0219
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.003 0.0029 0.0258
Brugia malayi cytoplasmic intermediate filament protein 0.003 0.0029 0.0019
Loa Loa (eye worm) MH2 domain-containing protein 0.0253 0.0628 0.5932
Loa Loa (eye worm) jmjC domain-containing protein 0.0061 0.0111 0.1036
Brugia malayi Intermediate filament tail domain containing protein 0.0056 0.0099 0.0698
Plasmodium falciparum phd finger protein, putative 0.0029 0.0027 0.5
Echinococcus granulosus lamin 0.0056 0.0099 0.0099
Schistosoma mansoni hypothetical protein 0.0023 0.0011 0.0011
Echinococcus multilocularis calcium:calmodulin dependent protein kinase I 0.118 0.3124 0.3124
Schistosoma mansoni microtubule-associated protein tau 0.3735 1 1
Giardia lamblia PHD finger protein 15 0.0029 0.0027 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.0204 0.0204
Echinococcus multilocularis serine:threonine protein kinase Chk2 0.1181 0.3125 0.3125
Loa Loa (eye worm) intermediate filament protein 0.0056 0.0099 0.0922
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.004 0.0057 0.0057
Loa Loa (eye worm) hypothetical protein 0.0056 0.0099 0.0922
Loa Loa (eye worm) hypothetical protein 0.0046 0.0072 0.0662
Echinococcus granulosus calcium:calmodulin dependent protein kinase I 0.118 0.3124 0.3124
Brugia malayi Pre-SET motif family protein 0.006 0.0111 0.0808
Loa Loa (eye worm) hypothetical protein 0.0029 0.0027 0.024
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0318 0.0805 0.7598
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0101 0.0219 0.0219
Schistosoma mansoni alpha-glucosidase 0.0156 0.0368 0.0368
Schistosoma mansoni serine/threonine protein kinase 0.1181 0.3125 0.3125
Schistosoma mansoni tar DNA-binding protein 0.0064 0.012 0.012
Loa Loa (eye worm) histone methyltransferase 0.0021 0.0005 0.003
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.006 0.0111 0.0111
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0095 0.0204 0.1917
Brugia malayi Bromodomain containing protein 0.0032 0.0034 0.007
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.0204 0.0204
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0181 0.0435 0.4103
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0029 0.0027 0.0027
Brugia malayi RNA binding protein 0.0064 0.012 0.0902
Echinococcus granulosus serine:threonine protein kinase Chk2 0.1181 0.3125 0.3125
Loa Loa (eye worm) transcription factor SMAD2 0.0253 0.0628 0.5932
Schistosoma mansoni alpha-glucosidase 0.0156 0.0368 0.0368
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.012 0.0902
Echinococcus granulosus GPCR family 2 0.0101 0.0219 0.0219
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0056 0.0099 0.0922
Trypanosoma brucei glucosidase, putative 0.004 0.0056 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0018 0.0156
Schistosoma mansoni bromodomain containing protein 0.0075 0.015 0.015
Schistosoma mansoni zinc finger protein 0.0026 0.0017 0.0017
Echinococcus granulosus zinc finger protein 0.0026 0.0017 0.0017
Brugia malayi Glycosyl hydrolases family 31 protein 0.004 0.0056 0.0283
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0096 0.0207 0.0207
Echinococcus multilocularis lamin 0.0056 0.0099 0.0099
Echinococcus granulosus lysosomal alpha glucosidase 0.0181 0.0435 0.0435
Loa Loa (eye worm) CXXC zinc finger family protein 0.0061 0.0113 0.105
Echinococcus granulosus tumor protein p63 0.0402 0.1031 0.1031
Brugia malayi MH2 domain containing protein 0.0253 0.0628 0.5831
Brugia malayi CXXC zinc finger family protein 0.0061 0.0113 0.083
Loa Loa (eye worm) hypothetical protein 0.0055 0.0096 0.0896
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0027 0.0021 0.0021
Echinococcus granulosus tar DNA binding protein 0.0064 0.012 0.012
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.012 0.1121
Brugia malayi Pre-SET motif family protein 0.0412 0.1058 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.012 0.012
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.0204 0.0204
Brugia malayi intermediate filament protein 0.0056 0.0099 0.0698
Echinococcus multilocularis tar DNA binding protein 0.0064 0.012 0.012
Schistosoma mansoni hypothetical protein 0.0054 0.0092 0.0092
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0412 0.1058 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0027 0.0021 0.0021
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0029 0.0026 0.0026
Onchocerca volvulus 0.0061 0.0113 0.0723
Loa Loa (eye worm) hypothetical protein 0.0101 0.0219 0.2057
Echinococcus multilocularis lamin dm0 0.0056 0.0099 0.0099
Loa Loa (eye worm) PHD-finger family protein 0.0023 0.0011 0.0085
Loa Loa (eye worm) hypothetical protein 0.0052 0.0087 0.0806
Trichomonas vaginalis set domain proteins, putative 0.0469 0.1211 1
Plasmodium vivax SET domain protein, putative 0.006 0.0111 1
Echinococcus multilocularis musashi 0.0056 0.0099 0.0099
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.004 0.0057 0.0057
Echinococcus granulosus neutral alpha glucosidase AB 0.004 0.0056 0.0056
Onchocerca volvulus 0.0056 0.0099 0.0608
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.004 0.0056 0.1185
Toxoplasma gondii histone lysine methyltransferase SET1 0.0121 0.0273 1
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0057 0.0101 0.0101
Schistosoma mansoni tar DNA-binding protein 0.0064 0.012 0.012
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0101 0.0219 0.1862
Brugia malayi latrophilin 2 splice variant baaae 0.0218 0.0534 0.4912
Echinococcus multilocularis cpg binding protein 0.0067 0.0128 0.0128
Echinococcus multilocularis neutral alpha glucosidase AB 0.004 0.0056 0.0056
Echinococcus granulosus PHD finger protein rhinoceros 0.0029 0.0027 0.0027
Schistosoma mansoni jumonji domain containing protein 0.0076 0.0154 0.0154
Schistosoma mansoni hypothetical protein 0.0101 0.0219 0.0219
Loa Loa (eye worm) jmjC domain-containing protein 0.0041 0.0059 0.0541
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.006 0.0111 0.339
Schistosoma mansoni cpg binding protein 0.0067 0.0128 0.0128
Loa Loa (eye worm) PHD-finger family protein 0.0029 0.0027 0.024
Schistosoma mansoni tar DNA-binding protein 0.0064 0.012 0.012
Schistosoma mansoni alpha glucosidase 0.004 0.0056 0.0056
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0318 0.0805 0.7539
Onchocerca volvulus 0.006 0.0111 0.0704
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.006 0.0111 0.0111
Entamoeba histolytica protein kinase, putative 0.1181 0.3125 1
Echinococcus multilocularis GPCR, family 2 0.0101 0.0219 0.0219
Loa Loa (eye worm) hypothetical protein 0.0026 0.0018 0.0156
Leishmania major alpha glucosidase II subunit, putative 0.004 0.0056 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0181 0.0435 0.3958
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0056 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.012 0.012
Echinococcus granulosus lysine specific demethylase 5A 0.0041 0.0059 0.0059
Onchocerca volvulus 0.0059 0.0107 0.0672
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.008 0.0162 0.0162
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0096 0.0207 0.0207
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0101 0.0219 0.0219
Trypanosoma cruzi hypothetical protein, conserved 0.004 0.0056 0.5
Brugia malayi jmjC domain containing protein 0.0096 0.0207 0.1742
Echinococcus multilocularis PHD finger protein rhinoceros 0.0029 0.0027 0.0027
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.008 0.0162 0.0162
Schistosoma mansoni lamin 0.0056 0.0099 0.0099
Schistosoma mansoni hypothetical protein 0.0101 0.0219 0.0219
Brugia malayi Bromodomain containing protein 0.0043 0.0064 0.0361
Echinococcus multilocularis tumor protein p63 0.0402 0.1031 0.1031
Schistosoma mansoni cellular tumor antigen P53 0.0059 0.0107 0.0107
Schistosoma mansoni hypothetical protein 0.0029 0.0027 0.0027
Schistosoma mansoni hypothetical protein 0.0218 0.0534 0.0534
Brugia malayi TAR-binding protein 0.0064 0.012 0.0902
Loa Loa (eye worm) hypothetical protein 0.0027 0.0021 0.0182
Brugia malayi PHD-finger family protein 0.0032 0.0033 0.0058
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0132 0.0303 0.0303
Loa Loa (eye worm) hypothetical protein 0.008 0.0163 0.1523
Echinococcus multilocularis jumonji domain containing protein 0.0041 0.0058 0.0058
Schistosoma mansoni survival motor neuron protein 0.0054 0.0092 0.0092
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0071 0.0139 0.0139
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0021 0.0005 0.0005
Loa Loa (eye worm) hypothetical protein 0.0059 0.0107 0.0993
Schistosoma mansoni jumonji/arid domain-containing protein 0.0041 0.0059 0.0059

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 70.1 % Metabolic stability in C57BL/6 mouse assessed as alcohol pro-drug to phosphate drug conversion at 10 mg/kg, po after 6 hrs ChEMBL. 20304639
Activity (functional) = 85 % Immunomodulatory activity in C57BL/6 mouse assessed as induction of lymphopenia at 10 mg/kg, po after 6 hrs by complete blood count analysis ChEMBL. 20304639
Activity (binding) = 0.83 nM Agonist activity at S1P1R (unknown origin) assessed as [33P] binding activity ChEMBL. 24900589
Activity (binding) = 7352 nM Agonist activity at S1P3R (unknown origin) assessed as [33P] binding activity ChEMBL. 24900589
EC50 (functional) = 1.62 nM Antagonist activity at human S1P1 receptor expressed in HEK293T cells assessed as inhibition of sphingosine-1-phosphate-induced gamma-[35S]GTP binding after 30 mins by scintillation counting ChEMBL. 20304639
EC50 (functional) > 3000 nM Antagonist activity at human S1P3 receptor expressed in HEK293T cells assessed as inhibition of sphingosine-1-phosphate-induced gamma-[35S]GTP binding after 30 mins by scintillation counting ChEMBL. 20304639
IC50 (binding) = 0.23 nM Displacement of [33P]sphingosine-1-phosphate from human S1P1 receptor expressed in HEK293T cells after 60 mins by scintillation counting ChEMBL. 20304639
IC50 (binding) = 4.4 nM Displacement of [33P]sphingosine-1-phosphate from human S1P4 receptor expressed in HEK293T cells after 60 mins by scintillation counting ChEMBL. 20304639
IC50 (binding) = 9.6 nM Displacement of [33P]sphingosine-1-phosphate from human S1P5 receptor expressed in HEK293T cells after 60 mins by scintillation counting ChEMBL. 20304639
IC50 (binding) = 2000 nM Displacement of [33P]sphingosine-1-phosphate from human S1P3 receptor expressed in HEK293T cells after 60 mins by scintillation counting ChEMBL. 20304639

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

2 literature references were collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.