Detailed information for compound 458728

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 412.485 | Formula: C21H28N6O3
  • H donors: 4 H acceptors: 3 LogP: 1.92 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCNc1n[nH]c2c1CCCc1c2ccc(c1)N1C[C@@H](OC1=O)CNC(=O)C
  • InChi: 1S/C21H28N6O3/c1-13(28)24-11-16-12-27(21(29)30-16)15-6-7-17-14(10-15)4-2-5-18-19(17)25-26-20(18)23-9-3-8-22/h6-7,10,16H,2-5,8-9,11-12,22H2,1H3,(H,24,28)(H2,23,25,26)/t16-/m0/s1
  • InChiKey: CWZFAAMNEWHXQT-INIZCTEOSA-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
Echinococcus granulosus cAMP dependent protein kinase regulatory 0.0046 0.0259 0.0285
Echinococcus granulosus hyperpolarization activated cyclic 0.0069 0.0926 0.1022
Trypanosoma brucei cAMP response protein 1, putative 0.0046 0.0259 0.5
Treponema pallidum catabolite gene activator (Crp) 0.0046 0.0259 0.5
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0046 0.0259 0.5
Mycobacterium ulcerans hypothetical protein 0.0046 0.0259 0.5
Brugia malayi TAR-binding protein 0.0134 0.2836 0.3127
Brugia malayi RNA binding protein 0.0134 0.2836 0.3127
Loa Loa (eye worm) hypothetical protein 0.0046 0.0259 0.0285
Mycobacterium leprae Conserved hypothetical protein 0.0046 0.0259 0.5
Brugia malayi Cyclic-nucleotide gated cation channel 0.0069 0.0926 0.1022
Schistosoma mansoni tar DNA-binding protein 0.0134 0.2836 0.2836
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0324 0.84 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.046 0.0507
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0347 0.9068 1
Echinococcus multilocularis hyperpolarization activated cyclic 0.0069 0.0926 0.1022
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0046 0.0259 0.0285
Trypanosoma cruzi Flagellar Member 6 0.0046 0.0259 0.5
Mycobacterium tuberculosis Conserved protein 0.0046 0.0259 0.5
Brugia malayi MH2 domain containing protein 0.0126 0.261 0.2878
Leishmania major cyclic nucleotide-binding protein-like protein 0.0046 0.0259 0.5
Schistosoma mansoni camp-dependent protein kinase type I-beta regulatory subunit 0.0046 0.0259 0.0259
Trypanosoma cruzi cAMP response protein 1 0.0046 0.0259 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0134 0.2836 0.3127
Brugia malayi Hypothetical UPF0028 protein ZK370.4 in chromosome III, putative 0.0046 0.0259 0.0285
Mycobacterium ulcerans hypothetical protein 0.0046 0.0259 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0069 0.0926 0.0926
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.046 0.0507
Leishmania major protein kinase, putative 0.0046 0.0259 0.5
Echinococcus granulosus tar DNA binding protein 0.0134 0.2836 0.3127
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.261 0.2878
Loa Loa (eye worm) hypothetical protein 0.01 0.1859 0.205
Brugia malayi N-terminal motif family protein 0.0046 0.0259 0.0285
Loa Loa (eye worm) hypothetical protein 0.0069 0.0926 0.1022
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0046 0.0259 0.0259
Echinococcus granulosus hyperpolarization activated cyclic 0.0069 0.0926 0.1022
Toxoplasma gondii cAMP-dependent protein kinase regulatory subunit 0.0046 0.0259 0.5
Brugia malayi cAMP-dependent protein kinase regulatory chain, putative 0.0046 0.0259 0.0285
Trypanosoma cruzi cAMP response protein 1, putative 0.0046 0.0259 0.5
Schistosoma mansoni voltage-gated potassium channel 0.01 0.1859 0.1859
Mycobacterium tuberculosis Conserved hypothetical protein 0.0046 0.0259 0.5
Loa Loa (eye worm) hypothetical protein 0.0301 0.7727 0.8522
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0069 0.0926 0.082
Treponema pallidum cyclic nucleotide binding protein 0.0046 0.0259 0.5
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0069 0.0926 0.1022
Loa Loa (eye worm) AGC/PKG protein kinase 0.0046 0.0259 0.0285
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0046 0.0259 0.0285
Leishmania major protein kinase A regulatory subunit, putative 0.0046 0.0259 0.5
Mycobacterium ulcerans transcriptional regulatory protein 0.0046 0.0259 0.5
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0069 0.0926 0.1022
Loa Loa (eye worm) hypothetical protein 0.0046 0.0259 0.0285
Echinococcus multilocularis cAMP dependent protein kinase regulatory 0.0046 0.0259 0.0285
Echinococcus multilocularis cGMP dependent protein kinase 1 0.0046 0.0259 0.0285
Echinococcus multilocularis tar DNA binding protein 0.0134 0.2836 0.3127
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0069 0.0926 0.1022
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0347 0.9068 1
Leishmania major hypothetical protein, conserved 0.0046 0.0259 0.5
Echinococcus granulosus cAMP dependent protein kinase type I beta 0.0046 0.0259 0.0285
Plasmodium vivax rap guanine nucleotide exchange factor, putative 0.0046 0.0259 0.5
Echinococcus multilocularis hyperpolarization activated cyclic 0.0069 0.0926 0.1022
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0069 0.0926 0.0926
Onchocerca volvulus 0.0046 0.0259 1
Mycobacterium ulcerans hypothetical protein 0.0046 0.0259 0.5
Mycobacterium tuberculosis Probable conserved transmembrane transport protein 0.0046 0.0259 0.5
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0046 0.0259 0.0285
Schistosoma mansoni 60S ribosomal protein L21 0.0055 0.0519 0.0519
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0069 0.0926 0.082
Leishmania major hypothetical protein, conserved 0.0046 0.0259 0.5
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0046 0.0259 0.5
Loa Loa (eye worm) cAMP-dependent protein kinase regulatory subunit 0.0046 0.0259 0.0285
Trypanosoma brucei cyclic nucleotide-binding domain containing protein, putative 0.0046 0.0259 0.5
Treponema pallidum catabolite gene activator 0.0046 0.0259 0.5
Trypanosoma cruzi cAMP binding protein, putative 0.0046 0.0259 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0046 0.0259 0.0259
Plasmodium falciparum cAMP-dependent protein kinase regulatory subunit 0.0046 0.0259 0.5
Trypanosoma brucei protein kinase A regulatory subunit 0.0046 0.0259 0.5
Mycobacterium tuberculosis Probable glutamine-transport ATP-binding protein ABC transporter GlnQ 0.0046 0.0259 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0046 0.0259 0.0259
Mycobacterium tuberculosis Conserved hypothetical protein 0.0046 0.0259 0.5
Trypanosoma cruzi regulatory subunit of protein kinase a-like protein, putative 0.0046 0.0259 0.5
Echinococcus granulosus cGMP dependent protein kinase 0.0046 0.0259 0.0285
Echinococcus granulosus potassium voltage gated channel subfamily H 0.01 0.1859 0.205
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.01 0.1859 0.205
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.261 0.2878
Echinococcus granulosus patatin phospholipase domain containing protein 0.0046 0.0259 0.0285
Schistosoma mansoni voltage-gated potassium channel 0.01 0.1859 0.1859
Schistosoma mansoni tar DNA-binding protein 0.0134 0.2836 0.2836
Trypanosoma cruzi hypothetical protein, conserved 0.0046 0.0259 0.5
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0046 0.0259 0.0285
Leishmania major regulatory subunit of protein kinase a-like protein 0.0046 0.0259 0.5
Echinococcus granulosus cGMP dependent protein kinase 1 0.0046 0.0259 0.0285
Schistosoma mansoni tar DNA-binding protein 0.0134 0.2836 0.2836
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0069 0.0926 0.1022
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0069 0.0926 0.1022
Trypanosoma brucei Flagellar Member 6 0.0046 0.0259 0.5
Echinococcus multilocularis cAMP dependent protein kinase type I beta 0.0046 0.0259 0.0285
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0324 0.84 1
Schistosoma mansoni neuropathy target esterase/swiss cheese-related protein 0.0046 0.0259 0.0259
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0069 0.0926 0.0926
Loa Loa (eye worm) RNA binding protein 0.0134 0.2836 0.3127
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0046 0.0259 1
Echinococcus multilocularis patatin phospholipase domain containing protein 0.0046 0.0259 0.0285
Schistosoma mansoni voltage-gated potassium channel 0.0055 0.0519 0.0519
Mycobacterium ulcerans transmembrane transport protein 0.0046 0.0259 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0347 0.9068 1
Schistosoma mansoni camp-dependent protein kinase type I-beta regulatory subunit 0.0046 0.0259 0.0259
Mycobacterium ulcerans hypothetical protein 0.0046 0.0259 0.5
Echinococcus granulosus cGMP dependent protein kinase 1 0.0046 0.0259 0.0285
Onchocerca volvulus 0.0046 0.0259 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0347 0.9068 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0069 0.0926 0.0926
Schistosoma mansoni tar DNA-binding protein 0.0134 0.2836 0.2836
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0069 0.0926 0.0926
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0069 0.0926 0.1022
Loa Loa (eye worm) TAR-binding protein 0.0134 0.2836 0.3127
Trypanosoma cruzi protein kinase A regulatory subunit 0.0046 0.0259 0.5
Schistosoma mansoni camp-dependent protein kinase type II regulatory subunit 0.0046 0.0259 0.0259
Leishmania major protein kinase, putative 0.0046 0.0259 0.5
Chlamydia trachomatis cAMP-dependent protein kinase regulatory subunit 0.0046 0.0259 0.5
Leishmania major hypothetical protein, conserved 0.0046 0.0259 0.5
Leishmania major hypothetical protein, unknown function 0.0046 0.0259 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.046 0.0507
Schistosoma mansoni camp-dependent rap1 guanine-nucleotide exchange factor 0.0046 0.0259 0.0259
Plasmodium vivax CAMP-dependent protein kinase regulatory subunit, putative 0.0046 0.0259 0.5
Schistosoma mansoni camp-dependent protein kinase regulatory chain 0.0046 0.0259 0.0259
Schistosoma mansoni similar to Protein C20orf152 homolog 0.0046 0.0259 0.0259
Treponema pallidum cyclic nucleotide binding protein 0.0046 0.0259 0.5
Echinococcus granulosus voltage gated potassium channel 0.01 0.1859 0.205
Trypanosoma cruzi cyclic nucleotide-binding domain containing protein, putative 0.0046 0.0259 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0046 0.0259 0.0259
Giardia lamblia CAMP-dependent protein kinase regulatory chain 0.0046 0.0259 0.5
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0046 0.0259 0.5
Brugia malayi Egg laying defective protein 4 0.0046 0.0259 0.0285
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0046 0.0259 0.0259
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.046 0.0507
Trypanosoma brucei cAMP binding protein, putative 0.0046 0.0259 0.5
Trypanosoma brucei cyclic nucleotide-binding domain containing protein, putative 0.0046 0.0259 0.5
Mycobacterium ulcerans regulatory protein 0.0046 0.0259 0.5
Echinococcus multilocularis expressed conserved protein 0.0046 0.0259 0.0285
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.01 0.1859 0.205
Echinococcus multilocularis cAMP dependent protein kinase type II regulatory 0.0046 0.0259 0.0285
Schistosoma mansoni cyclic nucleotide-gated ion channel 0.0046 0.0259 0.0259
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0069 0.0926 0.1022
Schistosoma mansoni camp-dependent protein kinase type II-alpha regulatory subunit 0.0046 0.0259 0.0259
Toxoplasma gondii cyclic nucleotide-binding domain-containing protein 0.0046 0.0259 0.5
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0069 0.0926 0.1022
Mycobacterium tuberculosis Probable conserved transmembrane protein 0.0046 0.0259 0.5
Brugia malayi Cyclic-nucleotide gated cation channel, C. elegans tax-4 ortholog 0.0046 0.0259 0.0285
Echinococcus granulosus cAMP dependent protein kinase type II regulatory 0.0046 0.0259 0.0285
Toxoplasma gondii protein kinase G AGC kinase family member PKG 0.0046 0.0259 0.5
Schistosoma mansoni neuropathy target esterase/swiss cheese-related protein 0.0046 0.0259 0.0259
Schistosoma mansoni voltage-gated potassium channel 0.0379 1 1
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0069 0.0926 0.0926
Brugia malayi RNA recognition motif domain containing protein 0.0134 0.2836 0.3127
Schistosoma mansoni hypothetical protein 0.0046 0.0259 0.0259
Trypanosoma cruzi regulatory subunit of protein kinase a-like protein, putative 0.0046 0.0259 0.5
Echinococcus multilocularis voltage gated potassium channel 0.01 0.1859 0.205
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0069 0.0926 0.1022
Plasmodium falciparum cGMP-dependent protein kinase 0.0046 0.0259 0.5
Mycobacterium tuberculosis Probable transcriptional regulatory protein Cmr 0.0046 0.0259 0.5
Schistosoma mansoni tar DNA-binding protein 0.0134 0.2836 0.2836

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.45 uM Inhibition of transcription and translation activity in Esherichia coli by luciferase reporter assay ChEMBL. 17562363
IC50 (functional) = 0.45 uM Inhibition of transcription and translation activity in Esherichia coli by luciferase reporter assay ChEMBL. 17562363
MIC (functional) = 4 ug ml-1 Antibacterial activity against Streptococcus pneumoniae SV1 SP3 ChEMBL. 17562363
MIC (functional) = 8 ug ml-1 Antibacterial activity against Enterococcus faecalis MGH2 EF1-1 ChEMBL. 17562363
MIC (functional) = 32 ug ml-1 Antibacterial activity against Staphylococcus aureus UC76 SA1 ChEMBL. 17562363
MIC (functional) = 32 ug ml-1 Antibacterial activity against Moraxella catarrhalis BC3531 ChEMBL. 17562363
MIC (functional) > 64 ug ml-1 Antibacterial activity against Haemophilus influenzae HI3542 ChEMBL. 17562363
Solubility > 70 ug ml-1 Aqueous solubility in potassium phosphate buffer at pH 6.5 by laser nephrometry ChEMBL. 17562363

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Escherichia coli ChEMBL23 17562363

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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