Detailed information for compound 303222

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 353.374 | Formula: C15H23N5O5
  • H donors: 3 H acceptors: 5 LogP: 0.8 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCn1nnc2c(c1=O)n(nc2C)[C@@H]1O[C@H]([C@H]([C@@H]1O)O)CO
  • InChi: 1S/C15H23N5O5/c1-3-4-5-6-19-14(24)11-10(16-18-19)8(2)17-20(11)15-13(23)12(22)9(7-21)25-15/h9,12-13,15,21-23H,3-7H2,1-2H3/t9-,12+,13?,15-/m1/s1
  • InChiKey: MUQBKLXSDRHXDI-YNGJNMIJSA-N  

Network

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Synonyms

No synonyms found for this compound

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
Trichomonas vaginalis conserved hypothetical protein 0.0077 0.0086 1
Mycobacterium ulcerans hypothetical protein 0.0077 0.0086 1
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0077 0.0086 1
Brugia malayi TAZ zinc finger family protein 0.0109 0.0155 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.4566 1 1
Echinococcus multilocularis CREB binding protein 0.0075 0.0079 0.0079
Trichomonas vaginalis Esterase, putative 0.0077 0.0086 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.4566 1 1
Leishmania major ecotin, putative 0.0077 0.0086 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0247 0.0459 1
Echinococcus granulosus acetylcholinesterase 0.0066 0.0061 0.0061
Mycobacterium tuberculosis Probable lipase LipH 0.0077 0.0086 0.1862
Mycobacterium ulcerans lipase LipU 0.0077 0.0086 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0061 0.0061
Echinococcus granulosus acetylcholinesterase 0.0066 0.0061 0.0061
Mycobacterium tuberculosis Possible lipase LipU 0.0077 0.0086 0.1862
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0077 0.0086 1
Mycobacterium tuberculosis Probable esterase LipC 0.0077 0.0086 0.1862
Echinococcus multilocularis carboxylesterase 5A 0.0066 0.0061 0.0061
Loa Loa (eye worm) CBP-B 0.0075 0.0081 0.0081
Mycobacterium tuberculosis Probable esterase/lipase LipF 0.0077 0.0086 0.1862
Plasmodium vivax hypothetical protein, conserved 0.0039 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0066 0.0061 0.0061
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0077 0.0086 0.0086
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0066 0.0061 0.0061
Mycobacterium tuberculosis Probable non lipolytic carboxylesterase NlhH 0.0077 0.0086 0.1862
Mycobacterium ulcerans esterase LipW 0.0077 0.0086 1
Mycobacterium ulcerans lipase LipI 0.0077 0.0086 1
Mycobacterium tuberculosis Probable lipase/esterase LipN 0.0077 0.0086 0.1862
Leishmania major hypothetical protein, conserved 0.0077 0.0086 1
Loa Loa (eye worm) ammd protein 0.0077 0.0086 0.0086
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0077 0.0086 1
Mycobacterium tuberculosis Putative acetyl hydrolase MbtJ 0.0077 0.0086 0.1862
Brugia malayi aryl-acylamidase 0.0077 0.0086 0.5527
Brugia malayi Carboxylesterase family protein 0.0066 0.0061 0.3915
Trypanosoma cruzi serine peptidase, Clan SC, Family S9D 0.0077 0.0086 1
Mycobacterium ulcerans esterase/lipase 0.0077 0.0086 1
Mycobacterium ulcerans lipase/esterase LipN 0.0077 0.0086 1
Echinococcus multilocularis hormone sensitive lipase 0.4566 1 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0066 0.0061 0.0061
Onchocerca volvulus 0.0077 0.0086 1
Mycobacterium tuberculosis Probable acetyl-hydrolase/esterase LipR 0.0077 0.0086 0.1862
Loa Loa (eye worm) hypothetical protein 0.4566 1 1
Trypanosoma brucei Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0077 0.0086 1
Loa Loa (eye worm) carboxylesterase 0.0066 0.0061 0.0061
Echinococcus granulosus CREB binding protein 0.0067 0.0063 0.0063
Treponema pallidum N-acetylphosphinothricin-tripetide-deacetylase 0.0077 0.0086 0.5
Mycobacterium ulcerans lipase LipU 0.0077 0.0086 1
Mycobacterium ulcerans membrane-bound esterase LipM 0.0077 0.0086 1
Mycobacterium ulcerans carboxylesterase LipQ 0.0077 0.0086 1
Echinococcus multilocularis acetylcholinesterase 0.0066 0.0061 0.0061
Schistosoma mansoni CREB-binding protein 2 0.0109 0.0155 0.0155
Mycobacterium tuberculosis Probable esterase LipM 0.0077 0.0086 0.1862
Mycobacterium tuberculosis Possible esterase LipW 0.0077 0.0086 0.1862
Mycobacterium ulcerans lipase LipH 0.0077 0.0086 1
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0077 0.0086 1
Mycobacterium ulcerans esterase LipC 0.0077 0.0086 1
Loa Loa (eye worm) aryl-acylamidase 0.0077 0.0086 0.0086
Echinococcus granulosus carboxylesterase 5A 0.0066 0.0061 0.0061
Trichomonas vaginalis Esterase, putative 0.0077 0.0086 1
Mycobacterium ulcerans esterase LipO 0.0077 0.0086 1
Brugia malayi Carboxylesterase family protein 0.0066 0.0061 0.3915
Echinococcus multilocularis acetylcholinesterase 0.0066 0.0061 0.0061
Mycobacterium ulcerans acetyl hydrolase MbtJ 0.0077 0.0086 1
Mycobacterium tuberculosis Probable esterase LipO 0.0077 0.0086 0.1862
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.4566 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0027 0.0027
Mycobacterium leprae Possible lipase LipU 0.0077 0.0086 1
Trichomonas vaginalis Esterase, putative 0.0077 0.0086 1
Echinococcus granulosus CREB binding protein 0.0109 0.0155 0.0155
Schistosoma mansoni CREB-binding protein 1 (SmCBP1) 0.0109 0.0155 0.0155
Mycobacterium tuberculosis Probable carboxylesterase LipQ 0.0077 0.0086 0.1862
Trypanosoma cruzi Alpha/beta hydrolase domain-containing protein 0.0077 0.0086 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 1400 uM Concentration of compound required to reduce by 50% the number of herpes simplex virus (HSV-1) plaques in vero cells ChEMBL. 1548681
ED50 (functional) > 1400 uM Concentration of compound required to reduce by 50% the number of african swine fever virus (ASFV) plaques in vero cells ChEMBL. 1548681
ED50 (functional) > 1400 uM Concentration of compound required to reduce by 50% the number of polio virus plaques in vero cells ChEMBL. 1548681
ED50 (functional) > 1400 uM Concentration of compound required to reduce by 50% the number of coxsackie virus plaques in vero cells ChEMBL. 1548681
ED50 (functional) > 1400 uM Concentration of compound required to reduce by 50% the number of vesicular stomatitis virus (VSV) plaques in vero cells ChEMBL. 1548681
ED90 (functional) > 200 uM Effective dose of the compound which reduces the HIV-1 yield in C8166 cells by 90% ChEMBL. 1548681
ID50 (functional) = 280 uM Compound concentration required to reduce by 50% the number of T-C8166 lymphoblastoid cells after three cell cycles ChEMBL. 1548681
ID50 (functional) = 540 uM Compound concentration required to reduce by 50% the number of T-MT4 lymphoblastoid cells after three cell cycles ChEMBL. 1548681
ID50 (functional) = 710 uM Compound concentration required to reduce by 50% the number of T-H9 lymphoblastoid cells after three cell cycles ChEMBL. 1548681
ID50 (functional) > 1400 uM Compound concentration required to reduce by 50% the number of fibroblast-like cells (Vero) after three cell cycles ChEMBL. 1548681
ID50 (functional) > 1400 uM Compound concentration required to reduce by 50% the number of murine lymphocytic leukemia (L1210) cells after three cell cycles ChEMBL. 1548681
ID50 (functional) = 1400 uM Compound concentration required to reduce by 50% the number of human B (Raji)cells after three cell cycles ChEMBL. 1548681

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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