Detailed information for compound 944913

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.407 | Formula: C21H21N3O7
  • H donors: 0 H acceptors: 6 LogP: 1.62 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1C(=O)N(C)C(=O)C(C1=O)C1C2=C(Oc3c1cc(cc3)[N+](=O)[O-])CC(CC2=O)(C)C
  • InChi: 1S/C21H21N3O7/c1-21(2)8-12(25)16-14(9-21)31-13-6-5-10(24(29)30)7-11(13)15(16)17-18(26)22(3)20(28)23(4)19(17)27/h5-7,15,17H,8-9H2,1-4H3
  • InChiKey: QWFOLVCKEIBEMW-UHFFFAOYSA-N  


Substructure search Similarity search

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
Trypanosoma cruzi cysteine peptidase, putative 0.0112 0.538 0.4897
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1511 0.2652
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.538 1
Echinococcus granulosus cathepsin L cysteine protease 0.0058 0.2169 0.3902
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0112 0.538 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0075 0.3191 0.3011
Trypanosoma cruzi cysteine protease, putative 0.0058 0.2169 0.135
Onchocerca volvulus 0.0112 0.538 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0037 0.0921 0.153
Brugia malayi Cathepsin L-like precursor 0.0112 0.538 0.5258
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0112 0.538 0.41
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.538 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.019 1 1
Loa Loa (eye worm) cysteine protease 0.0112 0.538 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.538 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.019 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.1511 0.1287
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0112 0.538 1
Echinococcus multilocularis cysteine protease 0.0112 0.538 1
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0037 0.0947 0.0708
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0074 0.3148 0.3048
Brugia malayi Cathepsin L-like precursor 0.0112 0.538 0.5258
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0112 0.538 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.3191 0.5931
Trypanosoma cruzi cysteine proteinase, putative 0.0058 0.2169 0.135
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.019 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.1325 0.2462
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0112 0.538 0.41
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0112 0.538 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0112 0.538 0.41
Plasmodium falciparum dihydroorotate dehydrogenase 0.019 1 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0112 0.538 0.41
Loa Loa (eye worm) hypothetical protein 0.0037 0.0947 0.1761
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.538 1
Plasmodium vivax vivapain-2 0.0112 0.538 0.4897
Entamoeba histolytica cysteine protease, putative 0.0112 0.538 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1511 0.1511
Brugia malayi Zinc finger, C2H2 type family protein 0.0074 0.3148 0.2967
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.538 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.019 1 1
Onchocerca volvulus 0.0112 0.538 1
Loa Loa (eye worm) fibroinase 0.0112 0.538 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0074 0.3148 0.3048
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1511 0.1511
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.1511 0.1511
Echinococcus granulosus cathepsin L cysteine proteinase 0.0112 0.538 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0058 0.2169 0.2169
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0112 0.538 0.41
Brugia malayi Cathepsin L-like precursor 0.0112 0.538 0.5258
Brugia malayi Bromodomain containing protein 0.0076 0.3272 0.3094
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0112 0.538 1
Trypanosoma cruzi cruzipain precursor, putative 0.0112 0.538 0.4897
Brugia malayi Cathepsin L-like precursor 0.0112 0.538 0.5258
Trypanosoma cruzi cysteine peptidase, putative 0.0112 0.538 0.4897
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0112 0.538 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.019 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0112 0.538 1
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.019 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0112 0.538 0.5258
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.538 1
Schistosoma mansoni bromodomain containing protein 0.0064 0.2566 0.2566
Plasmodium vivax unspecified product 0.0058 0.2169 0.135
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0112 0.538 0.41
Onchocerca volvulus 0.0112 0.538 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.538 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.1511 0.2809
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0112 0.538 0.41
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 0.3191 0.3182
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0112 0.538 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.538 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0074 0.3148 0.3048
Loa Loa (eye worm) hypothetical protein 0.0075 0.3191 0.5931
Trypanosoma cruzi cysteine peptidase, putative 0.0058 0.2169 0.135
Echinococcus granulosus cathepsin L 0.0058 0.2169 0.3902
Brugia malayi Cathepsin L-like precursor 0.0075 0.3191 0.3011
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0112 0.538 0.41
Brugia malayi Cathepsin L-like precursor 0.0037 0.0947 0.0708
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0074 0.3148 0.3048
Onchocerca volvulus Cathepsin L homolog 0.0112 0.538 1
Onchocerca volvulus 0.0112 0.538 1
Echinococcus granulosus cathepsin l1 0.0075 0.3191 0.5842
Brugia malayi Cathepsin L-like precursor 0.0112 0.538 0.5258
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0112 0.538 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0947 0.1761
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1511 0.2652
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0037 0.0947 0.1761
Echinococcus multilocularis cysteine protease 0.0112 0.538 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0112 0.538 1
Loa Loa (eye worm) hypothetical protein 0.0039 0.1067 0.1984
Echinococcus multilocularis cathepsin L cysteine protease 0.0112 0.538 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0112 0.538 0.41
Brugia malayi Cathepsin L-like precursor 0.0075 0.3191 0.3011
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0037 0.0921 0.153
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.019 1 0.5
Loa Loa (eye worm) ctsf protein 0.0112 0.538 1
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.019 1 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.1511 0.2652
Trypanosoma cruzi cysteine proteinase, putative 0.0058 0.2169 0.135
Plasmodium falciparum cysteine proteinase falcipain 3 0.0112 0.538 0.41
Brugia malayi Cathepsin L-like precursor 0.0112 0.538 0.5258
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.019 1 0.5
Entamoeba histolytica cysteine proteinase, putative 0.0112 0.538 1
Entamoeba histolytica cysteine proteinase, putative 0.0112 0.538 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.538 1
Brugia malayi cathepsin F-like cysteine proteinase 0.0037 0.0947 0.0708
Loa Loa (eye worm) hypothetical protein 0.0037 0.0947 0.1761
Echinococcus granulosus cathepsin l1 0.0112 0.538 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0112 0.538 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.3191 0.5931
Onchocerca volvulus 0.0112 0.538 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0115 0.0115
Trypanosoma cruzi cysteine peptidase, putative 0.0112 0.538 0.4897
Loa Loa (eye worm) hypothetical protein 0.0041 0.121 0.2249
Leishmania major dihydroorotate dehydrogenase 0.019 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0058 0.2169 0.2169
Trypanosoma cruzi cysteine peptidase, putative 0.0112 0.538 0.4897
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.019 1 0.5
Schistosoma mansoni cathepsin s 0.0037 0.0947 0.0947
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0112 0.538 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.3014 0.5603
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.538 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.538 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0112 0.538 1
Schistosoma mansoni dihydroorotate dehydrogenase 0.019 1 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0075 0.3191 0.2478
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0112 0.538 0.41
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0061 0.2351 0.4247
Plasmodium vivax vivapain-2 0.0112 0.538 0.4897
Onchocerca volvulus Cathepsin L homolog 0.0112 0.538 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0112 0.538 0.41
Onchocerca volvulus 0.0112 0.538 1
Schistosoma mansoni cathepsin F (C01 family) 0.0112 0.538 0.538
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0061 0.2351 0.4247
Echinococcus granulosus cysteine protease 0.0058 0.2169 0.3902
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0074 0.3148 0.3048
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0058 0.2169 0.2169
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0075 0.3191 0.3182
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.1511 0.2652
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0074 0.3148 0.3048
Echinococcus multilocularis cathepsin L 0.0058 0.2169 0.3902
Brugia malayi Papain family cysteine protease containing protein 0.0058 0.2169 0.1962
Brugia malayi Papain family cysteine protease containing protein 0.0058 0.2169 0.1962
Onchocerca volvulus 0.0112 0.538 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0112 0.538 0.41
Onchocerca volvulus Cathepsin F homolog 0.0112 0.538 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0112 0.538 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0112 0.538 0.41
Schistosoma mansoni cathepsin F (C01 family) 0.0075 0.3191 0.3191
Schistosoma mansoni cathepsin F (C01 family) 0.0112 0.538 0.538
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0074 0.3148 0.5761
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0112 0.538 1
Brugia malayi cathepsin L-like precursor 0.0075 0.3191 0.3011
Echinococcus granulosus cathepsin l cysteine peptidase 0.0112 0.538 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.0074 0.3148 0.2431
Plasmodium vivax vivapain-3 0.0058 0.2169 0.135
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0058 0.2169 0.135
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0074 0.3148 0.5761
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.019 1 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0074 0.3148 0.5761
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0074 0.3148 0.3048
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.538 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0112 0.538 1
Entamoeba histolytica cysteine proteinase, putative 0.0075 0.3191 0.3182
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0074 0.3148 0.5761
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.538 1
Loa Loa (eye worm) hypothetical protein 0.0112 0.538 1
Brugia malayi Bromodomain containing protein 0.0039 0.1063 0.0827
Plasmodium vivax vivapain-1 0.0058 0.2169 0.135
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0112 0.538 1

Activities

No activities found for this compound.

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.

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