Detailed information for compound 150817

Basic information

Technical information
  • TDR Targets ID: 150817
  • Name: 4-[(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)carb amoyl]benzenesulfonyl fluoride
  • MW: 437.445 | Formula: C18H20FN5O5S
  • H donors: 2 H acceptors: 6 LogP: 2.35 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCn1c2[nH]c(nc2c(=O)n(c1=O)CCC)NC(=O)c1ccc(cc1)S(=O)(=O)F
  • InChi: 1S/C18H20FN5O5S/c1-3-9-23-14-13(16(26)24(10-4-2)18(23)27)20-17(21-14)22-15(25)11-5-7-12(8-6-11)30(19,28)29/h5-8H,3-4,9-10H2,1-2H3,(H2,20,21,22,25)
  • InChiKey: MJXSWDVTVSUXNH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[[(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)amino]-oxomethyl]benzenesulfonyl fluoride
  • 4-[(2,6-diketo-1,3-dipropyl-7H-purin-8-yl)carbamoyl]benzenesulfonyl fluoride

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adenosine A1 receptor 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
Brugia malayi hypothetical protein adenosine A1 receptor 326 aa 305 aa 21.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0033 0.0863 0.5
Schistosoma mansoni inositol monophosphatase 0.0037 0.1132 0.1132
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0096 0.5146 1
Schistosoma mansoni bromodomain containing protein 0.0064 0.296 0.296
Echinococcus granulosus serotonin transporter 0.0166 1 1
Brugia malayi Bromodomain containing protein 0.0076 0.3774 0.3583
Brugia malayi Bromodomain containing protein 0.0039 0.1226 0.0958
Echinococcus multilocularis sodium and chloride dependent glycine 0.0028 0.0509 0.0381
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0028 0.0509 0.0381
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0028 0.0509 0.0509
Schistosoma mansoni hypothetical protein 0.004 0.1289 0.1289
Onchocerca volvulus 0.0166 1 1
Brugia malayi Inositol-1 0.0037 0.1132 0.086
Brugia malayi Niemann-Pick C1 protein precursor 0.0096 0.5146 0.4997
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.1132 0.5
Plasmodium falciparum amino acid transporter, putative 0.0028 0.0509 0.5
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0028 0.0509 0.0218
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.1391 0.1391
Loa Loa (eye worm) hypothetical protein 0.0028 0.0509 0.0509
Echinococcus granulosus expressed conserved protein 0.009 0.4747 0.4676
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0028 0.0509 0.0509
Echinococcus multilocularis Niemann Pick C1 protein 0.0096 0.5146 0.5081
Brugia malayi hypothetical protein 0.0028 0.0509 0.0218
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0037 0.1132 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.0071 0.3477 0.3477
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0097 0.5248 0.5248
Schistosoma mansoni inositol monophosphatase 0.0037 0.1132 0.1132
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0028 0.0509 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.0509 0.0509
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0028 0.0509 0.0218
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0028 0.0509 0.0381
Brugia malayi CHE-14 protein 0.0041 0.1391 0.1127
Schistosoma mansoni sodium/chloride dependent transporter 0.0166 1 1
Echinococcus multilocularis expressed conserved protein 0.009 0.4747 0.4676
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.1391 0.1275
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0028 0.0509 0.0509
Plasmodium vivax hypothetical protein, conserved 0.0028 0.0509 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0028 0.0509 0.0509
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.1132 0.1012
Loa Loa (eye worm) serotonin transporter b 0.0166 1 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.1132 0.5
Echinococcus granulosus sodium and chloride dependent glycine 0.0028 0.0509 0.0381
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0033 0.0863 0.5
Echinococcus multilocularis serotonin transporter 0.0166 1 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0028 0.0509 0.0509
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.1132 1
Plasmodium vivax amine transporter, putative 0.0028 0.0509 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.0509 0.0509
Schistosoma mansoni sodium/chloride dependent transporter 0.0028 0.0509 0.0509
Echinococcus granulosus Niemann Pick C1 protein 0.0137 0.7969 0.7942
Echinococcus multilocularis sodium and chloride dependent glycine 0.0028 0.0509 0.0381
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.1132 0.5
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0028 0.0509 0.0509
Schistosoma mansoni hypothetical protein 0.004 0.1289 0.1289
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0028 0.0509 0.0509
Echinococcus multilocularis Niemann Pick C1 protein 0.0137 0.7969 0.7942
Echinococcus multilocularis protein dispatched 1 0.0047 0.179 0.1679
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.1391 1
Echinococcus granulosus Protein patched homolog 1 0.0041 0.1391 0.1275
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.1132 0.5
Loa Loa (eye worm) hypothetical protein 0.0028 0.0509 0.0509
Echinococcus granulosus sodium and chloride dependent glycine 0.0028 0.0509 0.0381
Loa Loa (eye worm) hypothetical protein 0.0041 0.1391 0.1391
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.1391 0.1275
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.1062 0.0942
Loa Loa (eye worm) norepinephrine transporter 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Loa Loa (eye worm) solute carrier family 6 member 4 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.005 0.2026 0.2026
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0028 0.0509 0.0509
Echinococcus multilocularis protein patched 0.0041 0.1391 0.1275
Loa Loa (eye worm) hypothetical protein 0.0039 0.1231 0.1231
Plasmodium falciparum transporter, putative 0.0028 0.0509 0.5
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0028 0.0509 0.0381
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0028 0.0509 0.0509
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0028 0.0509 0.0218
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0028 0.0509 0.0381
Loa Loa (eye worm) inositol-1 0.0037 0.1132 0.1132
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.1132 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.0096 0.5146 0.5081
Schistosoma mansoni hypothetical protein 0.004 0.1289 0.1289
Schistosoma mansoni patched 1 0.0041 0.1391 0.1391
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0166 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.006 0.2712 0.2614
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0028 0.0509 0.0381
Loa Loa (eye worm) hypothetical protein 0.0043 0.1528 0.1528
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0133 0.0133
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0028 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.0166 1 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1395 0.1395
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.1132 0.1012
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0028 0.0509 0.0218
Loa Loa (eye worm) hypothetical protein 0.0096 0.5146 0.5146
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0028 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.0028 0.0509 0.0509
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.006 0.2712 0.2614
Treponema pallidum sodium- and chloride- dependent transporter 0.0166 1 0.5
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.1062 0.0942
Schistosoma mansoni hypothetical protein 0.004 0.1289 0.1289
Schistosoma mansoni sodium-dependent amino acid transporter 0.0028 0.0509 0.0509
Loa Loa (eye worm) hypothetical protein 0.0028 0.0509 0.0509
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0028 0.0509 0.0381
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0028 0.0509 0.0381

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.2 uM Inhibition of specific binding of [3H]-CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells. ChEMBL. 8064798
IC50 (binding) = 4.2 uM Inhibition of specific binding of [3H]-CPX to the A1 adenosine receptor in DDT1 MF-2 (DDT) cells. ChEMBL. 8064798
Kd (binding) = 1.1 nM Specific binding of [3H]-CPX to the A1-adenosine receptor ChEMBL. 8064798
Kd (binding) = 1.1 nM Specific binding of [3H]-CPX to the A1-adenosine receptor ChEMBL. 8064798
Loss (binding) = 88 % Loss of specific binding of [3H]-CPX to the A1-adenosine receptor of DDT1 MF-2 (DDT) cells at a concentration of 10 uM ChEMBL. 8064798
Loss (binding) = 88 % Loss of specific binding of [3H]-CPX to the A1-adenosine receptor of DDT1 MF-2 (DDT) cells at a concentration of 10 uM ChEMBL. 8064798

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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