Detailed information for compound 73468

Basic information

Technical information
  • TDR Targets ID: 73468
  • Name: 2-[2-(2-aminopurin-9-yl)ethyl]propane-1,3-dio l
  • MW: 237.258 | Formula: C10H15N5O2
  • H donors: 3 H acceptors: 5 LogP: -1.11 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC(CCn1cnc2c1nc(N)nc2)CO
  • InChi: 1S/C10H15N5O2/c11-10-12-3-8-9(14-10)15(6-13-8)2-1-7(4-16)5-17/h3,6-7,16-17H,1-2,4-5H2,(H2,11,12,14)
  • InChiKey: WJOWACPJSFGNRM-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[2-(2-amino-9-purinyl)ethyl]propane-1,3-diol
  • 2-[2-(2-azanylpurin-9-yl)ethyl]propane-1,3-diol
  • BRL 42359
  • 104227-86-3
  • 1,3-Propanediol, 2-(2-(2-amino-9H-purin-9-yl)ethyl)-
  • 2-(2-(2-Amino-9H-purin-9-yl)ethyl)-1,3-propanediol
  • Brl-42359
  • 1,3-Propanediol, 2-[2-(2-amino-9H-purin-9-yl)ethyl]-
  • AIDS-095385
  • AIDS095385

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Brugia malayi Cathepsin L-like cysteine proteinase 0.0019 0.0208 0.0476
Brugia malayi Papain family cysteine protease containing protein 0.0015 0.013 0.0297
Brugia malayi Latrophilin receptor protein 2 0.0015 0.0125 0.0286
Onchocerca volvulus 0.0029 0.0437 0.0871
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0015 0.013 0.037
Trypanosoma cruzi cysteine peptidase, putative 0.0026 0.0375 0.086
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.0125 0.0125
Brugia malayi hypothetical protein 0.0146 0.3117 0.7121
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0026 0.0375 0.0857
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.014 0.2979 1
Echinococcus multilocularis cysteine protease 0.0026 0.0375 0.0375
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0375 0.0502
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.0125 0.0286
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0026 0.0375 0.3201
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.0125 0.0286
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0026 0.0375 0.3201
Echinococcus granulosus cathepsin l1 0.0026 0.0375 0.0375
Loa Loa (eye worm) hypothetical protein 0.0146 0.3117 0.7121
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0375 0.0502
Trypanosoma cruzi cysteine peptidase, putative 0.0026 0.0375 0.086
Onchocerca volvulus 0.0026 0.0375 0.0749
Onchocerca volvulus 0.0026 0.0375 0.0749
Entamoeba histolytica cysteine protease, putative 0.0026 0.0375 1
Echinococcus granulosus geminin 0.0164 0.3523 0.3523
Loa Loa (eye worm) fibroinase 0.0026 0.0375 0.0857
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.014 0.2979 0.8457
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0026 0.0375 0.3201
Echinococcus granulosus cathepsin l cysteine peptidase 0.0026 0.0375 0.0375
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0879 0.2007
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0026 0.0375 0.3201
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0437 0.1239
Echinococcus granulosus cathepsin L cysteine protease 0.0015 0.013 0.013
Echinococcus multilocularis cathepsin b 0.014 0.2979 0.2979
Echinococcus granulosus cathepsin b 0.014 0.2979 0.2979
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0019 0.0208 0.0274
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0026 0.0375 0.3201
Onchocerca volvulus Cathepsin L homolog 0.0026 0.0375 0.0749
Loa Loa (eye worm) hypothetical protein 0.0019 0.0208 0.0476
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0049 0.0896 0.2543
Loa Loa (eye worm) cathepsin B 0.0049 0.0896 0.2046
Echinococcus multilocularis geminin 0.0164 0.3523 0.3523
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0026 0.0375 0.3201
Echinococcus granulosus cathepsin l1 0.0019 0.0208 0.0208
Echinococcus multilocularis cathepsin L cysteine protease 0.0026 0.0375 0.0375
Echinococcus multilocularis cysteine protease 0.0026 0.0375 0.0375
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0375 0.0502
Onchocerca volvulus 0.0026 0.0375 0.0749
Echinococcus multilocularis cathepsin L 0.0015 0.013 0.013
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0437 0.1239
Brugia malayi Cathepsin L-like precursor 0.0026 0.0375 0.0857
Onchocerca volvulus 0.0026 0.0375 0.0749
Brugia malayi Cathepsin L-like precursor 0.0026 0.0375 0.0857
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0019 0.0208 0.016
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0375 0.0502
Trypanosoma brucei cysteine peptidase C (CPC) 0.0049 0.0896 1
Echinococcus granulosus cathepsin b 0.014 0.2979 0.2979
Onchocerca volvulus 0.0026 0.0375 0.0749
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0375 0.0502
Schistosoma mansoni cathepsin F (C01 family) 0.0019 0.0208 0.0591
Loa Loa (eye worm) hypothetical protein 0.0015 0.0125 0.0286
Brugia malayi Pre-SET motif family protein 0.0201 0.4378 1
Trichomonas vaginalis set domain proteins, putative 0.0229 0.5013 1
Schistosoma mansoni hypothetical protein 0.0164 0.3523 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0375 0.0502
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0375 0.0502
Schistosoma mansoni hypothetical protein 0.0015 0.0125 0.0356
Onchocerca volvulus 0.0019 0.0208 0.0415
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0412 0.0412
Echinococcus granulosus GPCR family 2 0.0015 0.0125 0.0125
Schistosoma mansoni hypothetical protein 0.0164 0.3523 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0375 0.0857
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0015 0.013 0.037
Schistosoma mansoni cathepsin F (C01 family) 0.0026 0.0375 0.1065
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0375 0.0502
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0026 0.0375 0.3201
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0375 0.0502
Plasmodium vivax vivapain-2 0.0026 0.0375 0.8001
Brugia malayi cathepsin B-like cysteine proteinase 0.014 0.2979 0.6805
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.053 0.1211
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0026 0.0375 0.3201
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0026 0.0375 0.0502
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0437 0.0437
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0375 0.0502
Echinococcus granulosus cathepsin L 0.0015 0.013 0.013
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0437 0.1239
Loa Loa (eye worm) hypothetical protein 0.0019 0.0208 0.0476
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0049 0.0896 0.1568
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0375 0.0502
Plasmodium vivax SET domain protein, putative 0.0029 0.0437 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0201 0.4378 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0026 0.0375 1
Onchocerca volvulus 0.0026 0.0375 0.0749
Giardia lamblia Cathepsin B precursor 0.0049 0.0896 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0115 0.2416 0.5519
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0375 0.0502
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0026 0.0375 0.3201
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0375 0.0502
Giardia lamblia Cathepsin B precursor 0.0049 0.0896 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0026 0.0375 0.0502
Trypanosoma cruzi cysteine peptidase, putative 0.0026 0.0375 0.086
Brugia malayi Cathepsin L-like precursor 0.0026 0.0375 0.0857
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0375 0.0502
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0375 0.0502
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0375 0.0502
Echinococcus granulosus cathepsin L cysteine proteinase 0.0026 0.0375 0.0375
Brugia malayi Papain family cysteine protease containing protein 0.0015 0.013 0.0297
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0375 0.0502
Schistosoma mansoni hypothetical protein 0.0033 0.053 0.1504
Onchocerca volvulus Cathepsin F homolog 0.0026 0.0375 0.0749
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0375 0.0502
Loa Loa (eye worm) hypothetical protein 0.0048 0.0879 0.2007
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0879 0.2007
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0437 0.1239
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0026 0.0375 0.0375
Trypanosoma cruzi cruzipain precursor, putative 0.0026 0.0375 0.086
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.014 0.2979 0.8457
Loa Loa (eye worm) hypothetical protein 0.0029 0.0437 0.0997
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0015 0.013 0.037
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0375 0.0502
Schistosoma mansoni hypothetical protein 0.0015 0.0125 0.0356
Schistosoma mansoni hypothetical protein 0.0015 0.0125 0.0356
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0437 0.0437
Onchocerca volvulus 0.0146 0.3117 0.6218
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0026 0.0375 0.0857
Toxoplasma gondii cathepsin B 0.0049 0.0896 1
Plasmodium vivax vivapain-2 0.0026 0.0375 0.8001
Giardia lamblia Cathepsin B precursor 0.0049 0.0896 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0026 0.0375 0.0502
Onchocerca volvulus Cathepsin L homolog 0.0026 0.0375 0.0749
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.0125 0.0125
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0879 0.2007
Brugia malayi Papain family cysteine protease containing protein 0.0026 0.0375 0.0857
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0437 0.1176
Schistosoma mansoni cathepsin F (C01 family) 0.0026 0.0375 0.1065
Entamoeba histolytica cysteine proteinase, putative 0.0026 0.0375 1
Loa Loa (eye worm) hypothetical protein 0.014 0.2979 0.6805
Trypanosoma cruzi cysteine peptidase, putative 0.0026 0.0375 0.086
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.0125 0.0125
Loa Loa (eye worm) hypothetical protein 0.0019 0.0208 0.0476
Echinococcus multilocularis neuropeptide s receptor 0.0447 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0026 0.0375 0.0375
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0375 0.0502
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.014 0.2979 0.8457
Echinococcus multilocularis neuropeptide receptor A26 0.0447 1 1
Echinococcus granulosus neuropeptide receptor A26 0.0447 1 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0026 0.0375 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0026 0.0375 0.3201
Onchocerca volvulus 0.0229 0.5013 1
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0049 0.0896 1
Entamoeba histolytica cysteine proteinase, putative 0.0026 0.0375 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.053 0.1211
Onchocerca volvulus 0.0026 0.0375 0.0749
Brugia malayi cathepsin L-like precursor 0.0019 0.0208 0.0476
Loa Loa (eye worm) MH2 domain-containing protein 0.0115 0.2416 0.5519
Brugia malayi Cathepsin L-like precursor 0.0026 0.0375 0.0857
Brugia malayi Cathepsin L-like precursor 0.0026 0.0375 0.0857
Echinococcus multilocularis cathepsin b 0.014 0.2979 0.2979
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.0125 0.0125
Brugia malayi Cathepsin L-like precursor 0.0019 0.0208 0.0476
Echinococcus multilocularis cathepsin L cysteine protease 0.0026 0.0375 0.0375
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0437 0.0437
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0375 0.0502
Plasmodium falciparum cysteine proteinase falcipain 3 0.0026 0.0375 1
Entamoeba histolytica cysteine proteinase, putative 0.0019 0.0208 0.3182
Brugia malayi Cathepsin L-like precursor 0.0019 0.0208 0.0476
Loa Loa (eye worm) cysteine protease 0.0026 0.0375 0.0857
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0019 0.0208 0.016
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.014 0.2979 0.8457
Brugia malayi Cathepsin L-like precursor 0.0026 0.0375 0.0857
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0026 0.0375 0.0502
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0026 0.0375 0.3201
Brugia malayi Pre-SET motif family protein 0.0029 0.0437 0.0997
Loa Loa (eye worm) ctsf protein 0.0026 0.0375 0.0857
Brugia malayi MH2 domain containing protein 0.0115 0.2416 0.5519
Echinococcus multilocularis GPCR, family 2 0.0015 0.0125 0.0125
Schistosoma mansoni hypothetical protein 0.0015 0.0125 0.0356
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0049 0.0896 0.2688
Echinococcus granulosus cysteine protease 0.0015 0.013 0.013

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 5.3 uL/min/10^6cells Intrinsic clearance in human hepatocytes from chimeric mouse with humanized liver assessed per 10'6 cells at 10 uM after 0.25 to 2 hrs by LC-MS/MS method ChEMBL. 22048522
Concentration (functional) = 1 uM Concentration of 2-Amino-9-(4-hydroxy-3-hydroxymethyl)but-1-yl)purine in blood of mice after 3 hours upon oral administration ChEMBL. 2754699
Concentration (functional) = 1 uM Concentration of 2-Amino-9-(4-hydroxy-3-hydroxymethyl)but-1-yl)purine in blood of mice after 3 hours upon oral administration ChEMBL. 2754699
Concentration (functional) = 3.2 uM Concentration of 9-[4-Hydroxy-3-(hydroxymethyl)but-1-yl)guanine in blood of mice after 3 hours upon oral administration ChEMBL. 2754699
Concentration (functional) = 3.2 uM Concentration of 9-[4-Hydroxy-3-(hydroxymethyl)but-1-yl)guanine in blood of mice after 3 hours upon oral administration ChEMBL. 2754699
Concentration (functional) = 4 uM Concentration of 2-Amino-9-(4-hydroxy-3-hydroxymethyl)but-1-yl)purine in blood of mice after 1 hour upon oral administration ChEMBL. 2754699
Concentration (functional) = 4 uM Concentration of 2-Amino-9-(4-hydroxy-3-hydroxymethyl)but-1-yl)purine in blood of mice after 1 hour upon oral administration ChEMBL. 2754699
Concentration (functional) = 8 uM Concentration of 2-Amino-9-(4-hydroxy-3-hydroxymethyl)but-1-yl)purine in blood of mice after 0.25 hours upon oral administration ChEMBL. 2754699
Concentration (functional) = 8 uM Concentration of 2-Amino-9-(4-hydroxy-3-hydroxymethyl)but-1-yl)purine in blood of mice after 0.25 hours upon oral administration ChEMBL. 2754699
Concentration (functional) = 13 uM Concentration of 9-[4-Hydroxy-3-(hydroxymethyl)but-1-yl)guanine in blood of mice after 1 hour upon oral administration ChEMBL. 2754699
Concentration (functional) = 13 uM Concentration of 9-[4-Hydroxy-3-(hydroxymethyl)but-1-yl)guanine in blood of mice after 1 hour upon oral administration ChEMBL. 2754699
Concentration (functional) = 16 uM Concentration of 9-[4-Hydroxy-3-(hydroxymethyl)but-1-yl)guanine in blood of mice after 0.25 hours upon oral administration ChEMBL. 2754699
Concentration (functional) = 16 uM Concentration of 9-[4-Hydroxy-3-(hydroxymethyl)but-1-yl)guanine in blood of mice after 0.25 hours upon oral administration ChEMBL. 2754699
S = 120 mg ml-1 Aqueous solubility of the compound at 25 degrees centigrade ChEMBL. 2754699
T1/2 (ADMET) = 0.1 hr Elimination half life in chimeric mouse with humanized liver at 3 mg/kg, iv by LC-MS/MS method ChEMBL. 22048522

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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