Detailed information for compound 1448056

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 393.394 | Formula: C17H23N5O6
  • H donors: 2 H acceptors: 5 LogP: 2.03 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN(c1c(=O)[nH]c(=O)n(c1N)CCCC)C(=O)c1ccc(o1)[N+](=O)[O-]
  • InChi: 1S/C17H23N5O6/c1-3-5-9-20(16(24)11-7-8-12(28-11)22(26)27)13-14(18)21(10-6-4-2)17(25)19-15(13)23/h7-8H,3-6,9-10,18H2,1-2H3,(H,19,23,25)
  • InChiKey: VYYLNJZUBIZVFY-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
Brugia malayi Temporarily assigned gene name protein 59 0.0132 0.2746 0.2693
Loa Loa (eye worm) hypothetical protein 0.0182 0.3906 0.3876
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0016 0.0072 0.0072
Loa Loa (eye worm) hypothetical protein 0.0043 0.0714 0.0649
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0016 0.0072 0.0072
Loa Loa (eye worm) tumor suppressor 0.0388 0.8633 0.8655
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.1884 0.5
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.1884 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0094 0.1884 0.2627
Schistosoma mansoni voltage-gated potassium channel 0.0086 0.1683 0.1683
Loa Loa (eye worm) hypothetical protein 0.0094 0.1884 0.1832
Trypanosoma brucei calpain, putative 0.0135 0.2819 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0094 0.1884 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0984 0.1322
Loa Loa (eye worm) hypothetical protein 0.0132 0.2746 0.2704
Brugia malayi beta-lactamase 0.0043 0.0714 0.0647
Brugia malayi beta-lactamase family protein 0.0043 0.0714 0.0647
Loa Loa (eye worm) beta-lactamase 0.0043 0.0714 0.0649
Echinococcus multilocularis peptidase Clp (S14 family) 0.0062 0.1137 0.1544
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0135 0.2819 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0094 0.1884 1
Echinococcus granulosus Serine/threonine-protein kinase Genghis Khan 0.0134 0.2783 0.2741
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0078 0.1517 0.1461
Schistosoma mansoni serine/threonine protein kinase 0.0134 0.2783 0.2783
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0094 0.1884 0.1832
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0984 0.0984
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0135 0.2819 1
Schistosoma mansoni hypothetical protein 0.0033 0.047 0.047
Onchocerca volvulus 0.0132 0.2746 0.6367
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0134 0.2783 0.2741
Schistosoma mansoni voltage-gated potassium channel 0.0023 0.0238 0.0238
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0714 0.4839
Echinococcus multilocularis 0.0316 0.697 1
Loa Loa (eye worm) STE/STE20/KHS protein kinase 0.0134 0.2783 0.2741
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0132 0.2746 0.9656
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0714 0.1768
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0094 0.1884 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0984 0.0984
Schistosoma mansoni peptidase Clp (S14 family) 0.0094 0.1884 0.1884
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0135 0.2819 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0714 0.0649
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0078 0.1517 0.1461
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0135 0.2819 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.6094 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0135 0.2819 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.2746 0.2704
Loa Loa (eye worm) hypothetical protein 0.0446 0.9963 1
Schistosoma mansoni protein kinase 0.0134 0.2783 0.2783
Schistosoma mansoni voltage-gated potassium channel 0.0016 0.0072 0.0072
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0714 0.0714
Echinococcus granulosus Vam6:Vps39 protein 0.0132 0.2746 0.2704
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0714 0.0647
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0984 0.0984
Loa Loa (eye worm) hypothetical protein 0.0068 0.1279 0.122
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0094 0.1884 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0078 0.1517 0.1455
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0094 0.1884 1
Trypanosoma brucei variant surface glycoprotein (VSG), putative 0.0135 0.2819 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0135 0.2819 1
Schistosoma mansoni voltage-gated potassium channel 0.0023 0.0238 0.0238
Echinococcus granulosus protein quaking 0.0033 0.047 0.0402
Echinococcus granulosus peptidase Clp S14 family 0.0062 0.1137 0.1077
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0135 0.2819 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0238 0.0167
Brugia malayi Protein kinase domain containing protein 0.0134 0.2783 0.2731
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0714 0.0649
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0134 0.2783 0.3931
Echinococcus granulosus serine:threonine protein kinase mig 15 0.0446 0.9963 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0984 0.0922
Echinococcus multilocularis serine:threonine protein kinase MRCK beta 0.0134 0.2783 0.3931
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0135 0.2819 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0073 0.1399 1
Echinococcus multilocularis voltage gated potassium channel 0.0023 0.0238 0.024
Echinococcus multilocularis mitogen activated protein kinase kinase kinase 0.0134 0.2783 0.3931
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.0132 0.2746 0.2746
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0984 0.0922
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0135 0.2819 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0073 0.1399 1
Schistosoma mansoni voltage-gated potassium channel 0.0086 0.1683 0.1683
Schistosoma mansoni hypothetical protein 0.0132 0.2746 0.2746
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0078 0.1517 0.2095
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0016 0.0072 0.0072
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0135 0.2819 1
Echinococcus granulosus mitogen activated protein kinase kinase kinase 0.0134 0.2783 0.2741
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0714 0.4839
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0135 0.2819 1
Trypanosoma brucei hypothetical protein 0.0135 0.2819 1
Brugia malayi beta-lactamase family protein 0.0043 0.0714 0.0647
Schistosoma mansoni rap gtpase-activating protein 0.0132 0.2746 0.2746
Mycobacterium leprae Probable lipase LipE 0.0043 0.0714 0.1768
Loa Loa (eye worm) hypothetical protein 0.0043 0.0714 0.0649
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0023 0.0238 0.0167
Brugia malayi Temporarily assigned gene name protein 44 0.0033 0.0471 0.0401
Loa Loa (eye worm) hypothetical protein 0.0132 0.2746 0.2704
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0016 0.0072 0.0072
Echinococcus granulosus hypothetical protein 0.0033 0.047 0.0402
Echinococcus multilocularis GTPase activating Rap:RanGAP domain 3 0.0132 0.2746 0.3877
Toxoplasma gondii ABC1 family protein 0.0043 0.0714 0.1768
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0714 0.1768
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.1884 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0714 0.4839
Loa Loa (eye worm) hypothetical protein 0.0043 0.0714 0.0649
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0023 0.0238 0.024
Echinococcus granulosus voltage gated potassium channel 0.0023 0.0238 0.0167
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0016 0.0072 0.0072
Schistosoma mansoni vam6/vps39 related 0.0132 0.2746 0.2746
Schistosoma mansoni protein kinase 0.0448 1 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0135 0.2819 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0062 0.1137 0.0786
Trichomonas vaginalis esterase, putative 0.0043 0.0714 0.4839
Brugia malayi hypothetical protein 0.0132 0.2746 0.2693
Echinococcus granulosus protein kinase 0.0316 0.697 0.6974
Brugia malayi tumor suppressor. 0.0388 0.8633 0.8623
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0984 0.0919
Echinococcus granulosus GTPase activating Rap:RanGAP domain 3 0.0132 0.2746 0.2704
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0714 0.0931
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0062 0.1137 0.0786
Echinococcus multilocularis protein quaking 0.0033 0.047 0.0577
Schistosoma mansoni hypothetical protein 0.0033 0.047 0.047
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.0316 0.697 0.6974
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0094 0.1884 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0714 0.0649
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0714 0.0649
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0984 0.1322
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0062 0.1137 0.4744
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0023 0.0238 0.0167
Loa Loa (eye worm) hypothetical protein 0.0043 0.0714 0.0649
Brugia malayi Probable ClpP-like protease 0.0094 0.1884 0.1825
Brugia malayi hypothetical protein 0.0033 0.0471 0.0401
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0135 0.2819 1
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0135 0.2819 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0471 0.0403
Trypanosoma brucei Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0132 0.2746 0.9656
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0984 0.0922
Schistosoma mansoni protein kinase 0.0316 0.697 0.697
Trypanosoma brucei calpain-like protein, putative 0.0135 0.2819 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0714 0.0714
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0094 0.1884 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0714 0.4839
Schistosoma mansoni serine/threonine protein kinase 0.0134 0.2783 0.2783
Onchocerca volvulus 0.0182 0.3906 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0094 0.1884 0.5
Trypanosoma cruzi Vacuolar sorting protein 39 domain 1/Vacuolar sorting protein 39 domain 2, putative 0.0132 0.2746 0.9656
Schistosoma mansoni mitogen-activated protein kinase kinase kinase 3 mapkkk3 mekk3 0.0132 0.2746 0.2746
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0714 0.4839
Brugia malayi hypothetical protein 0.0182 0.3906 0.3861

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 141.2538 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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