Detailed information for compound 1124324

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 258.231 | Formula: C9H14N4O5
  • H donors: 5 H acceptors: 5 LogP: -2.3 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H]1OC([C@@H]([C@@H]1O)O)n1cc(c(n1)C(=O)N)N
  • InChi: 1S/C9H14N4O5/c10-3-1-13(12-5(3)8(11)17)9-7(16)6(15)4(2-14)18-9/h1,4,6-7,9,14-16H,2,10H2,(H2,11,17)/t4-,6-,7-,9?/m1/s1
  • InChiKey: IYDPATBEXYOECS-HSRVFOSPSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Onchocerca volvulus 0.0019 0.0078 0.7615
Brugia malayi Cathepsin L-like precursor 0.0013 0.0027 0.0724
Mycobacterium ulcerans lipase/esterase LipN 0.0021 0.0094 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0019 0.0078 0.8303
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0019 0.0078 0.8303
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0019 0.0078 0.8303
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0333 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0019 0.0078 0.8303
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0333 0.0333
Echinococcus multilocularis hormone sensitive lipase 0.1245 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0019 0.0078 0.8303
Mycobacterium ulcerans lipase LipU 0.0021 0.0094 1
Onchocerca volvulus 0.0019 0.0078 0.7615
Echinococcus granulosus cathepsin L cysteine protease 0.001 0.0003 0.0003
Mycobacterium ulcerans lipase LipU 0.0021 0.0094 1
Onchocerca volvulus 0.0019 0.0078 0.7615
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0019 0.0078 0.8303
Brugia malayi Cathepsin L-like precursor 0.0019 0.0078 0.2276
Trichomonas vaginalis Esterase, putative 0.0021 0.0094 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.1245 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0019 0.0078 0.1472
Treponema pallidum N-acetylphosphinothricin-tripetide-deacetylase 0.0021 0.0094 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0073 0.0513 1
Leishmania major cathepsin L-like protease 0.0073 0.0513 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0333 0.0333
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0013 0.0027 0.2883
Brugia malayi cathepsin L-like precursor 0.0013 0.0027 0.0724
Brugia malayi Cathepsin L-like precursor 0.0013 0.0027 0.0724
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0019 0.0078 0.8303
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0019 0.0078 0.8303
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0019 0.0078 0.8303
Mycobacterium tuberculosis Probable carboxylesterase LipQ 0.0021 0.0094 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0073 0.0513 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0333 0.0306
Loa Loa (eye worm) cysteine protease 0.0019 0.0078 0.0051
Loa Loa (eye worm) fibroinase 0.0019 0.0078 0.0051
Leishmania major hypothetical protein, conserved 0.0021 0.0094 0.0368
Leishmania major cathepsin L-like protease 0.0073 0.0513 1
Mycobacterium ulcerans lipase LipH 0.0021 0.0094 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0021 0.0094 0.0094
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0019 0.0078 0.8303
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0021 0.0094 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0019 0.0078 0.8303
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.0009 0 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0073 0.0513 1
Loa Loa (eye worm) aryl-acylamidase 0.0021 0.0094 0.0067
Echinococcus granulosus cysteine protease 0.001 0.0003 0.0003
Brugia malayi Cathepsin L-like cysteine proteinase 0.0013 0.0027 0.0724
Echinococcus multilocularis cathepsin L cysteine protease 0.0019 0.0078 0.0078
Mycobacterium leprae Possible lipase LipU 0.0021 0.0094 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0333 0.0333
Mycobacterium tuberculosis Possible esterase LipW 0.0021 0.0094 1
Onchocerca volvulus 0.0019 0.0078 0.7615
Onchocerca volvulus Cathepsin F homolog 0.0019 0.0078 0.7615
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0333 0.0333
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0073 0.0513 1
Trichomonas vaginalis conserved hypothetical protein 0.0021 0.0094 1
Echinococcus multilocularis cathepsin L 0.001 0.0003 0.0003
Plasmodium falciparum cysteine proteinase falcipain 3 0.0019 0.0078 1
Entamoeba histolytica cysteine proteinase, putative 0.0019 0.0078 1
Mycobacterium tuberculosis Probable lipase LipH 0.0021 0.0094 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0019 0.0078 0.8303
Mycobacterium tuberculosis Probable acetyl-hydrolase/esterase LipR 0.0021 0.0094 1
Loa Loa (eye worm) hypothetical protein 0.1245 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0019 0.0078 0.0078
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0019 0.0078 0.8303
Leishmania major cathepsin L-like protease 0.0073 0.0513 1
Mycobacterium ulcerans esterase LipW 0.0021 0.0094 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0013 0.0027 0.2883
Mycobacterium ulcerans carboxylesterase LipQ 0.0021 0.0094 1
Mycobacterium tuberculosis Probable esterase LipC 0.0021 0.0094 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0333 0.0333
Brugia malayi Cathepsin L-like precursor 0.0019 0.0078 0.2276
Mycobacterium tuberculosis Possible lipase LipU 0.0021 0.0094 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0019 0.0078 0.8303
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0333 0.0333
Mycobacterium ulcerans esterase LipO 0.0021 0.0094 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0019 0.0078 0.0078
Onchocerca volvulus 0.0019 0.0078 0.7615
Trypanosoma cruzi cruzipain precursor, putative 0.0073 0.0513 1
Onchocerca volvulus 0.0019 0.0078 0.7615
Mycobacterium tuberculosis Probable esterase LipM 0.0021 0.0094 1
Mycobacterium tuberculosis Probable esterase/lipase LipF 0.0021 0.0094 1
Leishmania major ecotin, putative 0.0021 0.0094 0.0368
Trypanosoma cruzi Alpha/beta hydrolase domain-containing protein 0.0021 0.0094 0.1786
Trypanosoma cruzi cysteine peptidase, putative 0.0073 0.0513 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0333 0.0333
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0019 0.0078 0.0078
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0021 0.0094 0.1786
Echinococcus granulosus cathepsin l cysteine peptidase 0.0019 0.0078 0.0078
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.001 0.0003 0.0003
Onchocerca volvulus Cathepsin L homolog 0.0019 0.0078 0.7615
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0073 0.0513 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0073 0.0513 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0073 0.0513 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0019 0.0078 0.8303
Trichomonas vaginalis Esterase, putative 0.0021 0.0094 1
Trypanosoma brucei Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0021 0.0094 0.1786
Mycobacterium tuberculosis Probable lipase/esterase LipN 0.0021 0.0094 1
Entamoeba histolytica cysteine proteinase, putative 0.0013 0.0027 0.3182
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0019 0.0078 0.0078
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0019 0.0078 0.8303
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.001 0.0003 0.0003
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.001 0.0003 0.0003
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0019 0.0078 0.0051
Loa Loa (eye worm) ammd protein 0.0021 0.0094 0.0067
Echinococcus multilocularis cysteine protease 0.0019 0.0078 0.0078
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0019 0.0078 0.0051
Entamoeba histolytica cysteine proteinase, putative 0.0019 0.0078 1
Plasmodium vivax vivapain-2 0.0019 0.0078 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0073 0.0513 1
Plasmodium vivax vivapain-2 0.0019 0.0078 1
Mycobacterium ulcerans esterase/lipase 0.0021 0.0094 1
Brugia malayi Cathepsin L-like precursor 0.0019 0.0078 0.2276
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0073 0.0513 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0073 0.0513 1
Mycobacterium tuberculosis Probable non lipolytic carboxylesterase NlhH 0.0021 0.0094 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.001 0.0003 0.0353
Brugia malayi Cathepsin L-like precursor 0.0019 0.0078 0.2276
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0019 0.0078 0.8303
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0019 0.0078 0.8303
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.001 0.0003 0.0353
Schistosoma mansoni cathepsin F (C01 family) 0.0019 0.0078 0.0078
Trypanosoma cruzi serine peptidase, Clan SC, Family S9D 0.0021 0.0094 0.1786
Echinococcus granulosus cathepsin L cysteine proteinase 0.0019 0.0078 0.0078
Echinococcus granulosus cathepsin l1 0.0013 0.0027 0.0027
Echinococcus granulosus cathepsin l1 0.0019 0.0078 0.0078
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0019 0.0078 0.8303
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0019 0.0078 1
Mycobacterium tuberculosis Probable esterase LipO 0.0021 0.0094 1
Onchocerca volvulus 0.0019 0.0078 0.7615
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0019 0.0078 0.8303
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.1245 1 1
Onchocerca volvulus Cathepsin L homolog 0.0019 0.0078 0.7615
Mycobacterium ulcerans esterase LipC 0.0021 0.0094 1
Brugia malayi Cathepsin L-like precursor 0.0019 0.0078 0.2276
Mycobacterium ulcerans membrane-bound esterase LipM 0.0021 0.0094 1
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0902 0.7224 0.7224
Echinococcus granulosus cathepsin L 0.001 0.0003 0.0003
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0073 0.0513 1
Schistosoma mansoni cathepsin F (C01 family) 0.0013 0.0027 0.0027
Loa Loa (eye worm) hypothetical protein 0.0019 0.0078 0.0051
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0019 0.0078 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.1245 1 1
Onchocerca volvulus 0.0021 0.0094 1
Echinococcus multilocularis cysteine protease 0.0019 0.0078 0.0078
Entamoeba histolytica cysteine protease, putative 0.0019 0.0078 1
Trichomonas vaginalis Esterase, putative 0.0021 0.0094 1
Trypanosoma cruzi major cysteine proteinase, putative 0.0057 0.0387 0.7525
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0067 0.0462 0.8997
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0019 0.0078 0.8303
Trypanosoma cruzi cysteine peptidase, putative 0.0073 0.0513 1
Brugia malayi aryl-acylamidase 0.0021 0.0094 0.2762
Mycobacterium ulcerans acetyl hydrolase MbtJ 0.0021 0.0094 1
Mycobacterium tuberculosis Putative acetyl hydrolase MbtJ 0.0021 0.0094 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0073 0.0513 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0019 0.0078 0.8303
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0021 0.0094 1
Loa Loa (eye worm) ctsf protein 0.0019 0.0078 0.0051
Mycobacterium ulcerans hypothetical protein 0.0021 0.0094 1
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0021 0.0094 0.1786
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0019 0.0078 0.8303
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0019 0.0078 0.8303
Mycobacterium ulcerans lipase LipI 0.0021 0.0094 1
Brugia malayi Papain family cysteine protease containing protein 0.0019 0.0078 0.2276
Brugia malayi Cathepsin L-like precursor 0.0019 0.0078 0.2276
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0019 0.0078 0.8303

Activities

Activity type Activity value Assay description Source Reference
ED90 (functional) > 320 uM Effective dose of the compound which reduces the HIV-1 yield in C8166 cells by 90% ChEMBL. 1548681
ID50 (functional) = 550 uM Compound concentration required to reduce by 50% the number of H9 cells chronically infected with the HIV-1 (H9/IIIB) after three cell cycles ChEMBL. 1548681
ID50 (functional) = 1280 uM Compound concentration required to reduce by 50% the number of human B (Raji)cells after three cell cycles ChEMBL. 1548681
ID50 (functional) > 1830 uM Compound concentration required to reduce by 50% the number of murine lymphocytic leukemia (L1210) 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

No literature references available for this target.

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