Detailed information for compound 1009117

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 449.459 | Formula: C23H23N5O5
  • H donors: 1 H acceptors: 4 LogP: 3.43 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(OC(C)(C)C)NCc1noc(n1)c1nn(c2c1cccc2)Cc1ccc2c(c1)OCO2
  • InChi: 1S/C23H23N5O5/c1-23(2,3)32-22(29)24-11-19-25-21(33-27-19)20-15-6-4-5-7-16(15)28(26-20)12-14-8-9-17-18(10-14)31-13-30-17/h4-10H,11-13H2,1-3H3,(H,24,29)
  • InChiKey: CTGYAMJYVHWJJD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 2 516 aa 470 aa 26.2 %
Brugia malayi cytochrome P450 cytochrome P450, family 2, subfamily D, polypeptide 6 497 aa 425 aa 32.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi PAB1-binding protein , putative 0.0075 0.0604 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0267 0.0737
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0077 0.0624 0.0624
Schistosoma mansoni intermediate filament proteins 0.0082 0.0708 0.0714
Entamoeba histolytica hypothetical protein 0.0077 0.0624 0.5
Trichomonas vaginalis esterase, putative 0.0074 0.0583 0.5
Echinococcus multilocularis geminin 0.0176 0.2064 0.2064
Schistosoma mansoni tar DNA-binding protein 0.0259 0.3281 0.3309
Brugia malayi hypothetical protein 0.0049 0.0216 0.058
Brugia malayi hypothetical protein 0.0075 0.0604 0.1773
Loa Loa (eye worm) hypothetical protein 0.0074 0.0583 0.1709
Onchocerca volvulus 0.0157 0.1788 1
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.004 0.0088 0.0088
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0074 0.0583 0.0588
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0471 0.6372 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0074 0.0583 0.0583
Loa Loa (eye worm) hypothetical protein 0.0081 0.0686 0.2026
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0082 0.0708 0.2093
Echinococcus granulosus tar DNA binding protein 0.0259 0.3281 0.3281
Mycobacterium leprae conserved hypothetical protein 0.0074 0.0583 0.5
Loa Loa (eye worm) hypothetical protein 0.0105 0.1044 0.3126
Trichomonas vaginalis D-aminoacylase, putative 0.0074 0.0583 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0075 0.0604 0.5
Onchocerca volvulus 0.0082 0.0708 0.1039
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0077 0.0624 0.0624
Echinococcus granulosus geminin 0.0176 0.2064 0.2064
Loa Loa (eye worm) hypothetical protein 0.0074 0.0583 0.1709
Onchocerca volvulus 0.0082 0.0708 0.1039
Mycobacterium ulcerans lipase LipD 0.0074 0.0583 0.5
Mycobacterium ulcerans esterase/lipase LipP 0.0074 0.0583 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.0027 0.0027
Echinococcus multilocularis musashi 0.0082 0.0708 0.0708
Brugia malayi beta-lactamase 0.0074 0.0583 0.1709
Loa Loa (eye worm) RNA binding protein 0.0259 0.3281 1
Mycobacterium ulcerans hypothetical protein 0.0074 0.0583 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0074 0.0583 0.5
Echinococcus multilocularis tar DNA binding protein 0.0259 0.3281 0.3281
Schistosoma mansoni microtubule-associated protein tau 0.0715 0.9916 1
Brugia malayi beta-lactamase family protein 0.0074 0.0583 0.1709
Plasmodium vivax ataxin-2 like protein, putative 0.0075 0.0604 1
Brugia malayi RNA recognition motif domain containing protein 0.0259 0.3281 1
Brugia malayi Intermediate filament tail domain containing protein 0.0082 0.0708 0.2093
Brugia malayi beta-lactamase family protein 0.0074 0.0583 0.1709
Mycobacterium ulcerans beta-lactamase 0.0074 0.0583 0.5
Entamoeba histolytica hypothetical protein 0.0077 0.0624 0.5
Schistosoma mansoni tar DNA-binding protein 0.0259 0.3281 0.3309
Schistosoma mansoni transcription factor LCR-F1 0.0077 0.0624 0.063
Plasmodium falciparum ataxin-2 like protein, putative 0.0075 0.0604 0.5
Schistosoma mansoni lamin 0.0082 0.0708 0.0714
Toxoplasma gondii LsmAD domain-containing protein 0.0075 0.0604 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0074 0.0583 0.1709
Schistosoma mansoni tar DNA-binding protein 0.0259 0.3281 0.3309
Echinococcus granulosus intermediate filament protein 0.0082 0.0708 0.0708
Loa Loa (eye worm) hypothetical protein 0.0074 0.0583 0.1709
Echinococcus granulosus lamin 0.0082 0.0708 0.0708
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0267 0.0737
Schistosoma mansoni hypothetical protein 0.0176 0.2064 0.2082
Schistosoma mansoni cellular tumor antigen P53 0.0105 0.1044 0.1053
Echinococcus granulosus lamin dm0 0.0082 0.0708 0.0708
Brugia malayi RNA binding protein 0.0259 0.3281 1
Echinococcus multilocularis lamin dm0 0.0082 0.0708 0.0708
Loa Loa (eye worm) hypothetical protein 0.0038 0.0066 0.0118
Schistosoma mansoni tar DNA-binding protein 0.0259 0.3281 0.3309
Echinococcus multilocularis beta LACTamase domain containing family member 0.0074 0.0583 0.0583
Entamoeba histolytica hypothetical protein 0.0077 0.0624 0.5
Loa Loa (eye worm) beta-lactamase 0.0074 0.0583 0.1709
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0044 0.0151 0.0382
Loa Loa (eye worm) MH2 domain-containing protein 0.0248 0.3123 0.9515
Schistosoma mansoni hypothetical protein 0.0077 0.0624 0.063
Echinococcus granulosus cytoplasmic intermediate filament protein 0.004 0.0088 0.0088
Loa Loa (eye worm) hypothetical protein 0.0052 0.0267 0.0737
Trypanosoma cruzi PAB1-binding protein , putative 0.0075 0.0604 1
Brugia malayi MH2 domain containing protein 0.0248 0.3123 0.9515
Brugia malayi cytoplasmic intermediate filament protein 0.0044 0.0151 0.0382
Brugia malayi hypothetical protein 0.0157 0.1788 0.5411
Trichomonas vaginalis D-aminoacylase, putative 0.0074 0.0583 0.5
Schistosoma mansoni tar DNA-binding protein 0.0259 0.3281 0.3309
Loa Loa (eye worm) intermediate filament protein 0.0082 0.0708 0.2093
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0074 0.0583 0.0588
Schistosoma mansoni hypothetical protein 0.0176 0.2064 0.2082
Brugia malayi hypothetical protein 0.0077 0.0624 0.1836
Loa Loa (eye worm) hypothetical protein 0.004 0.0088 0.0186
Loa Loa (eye worm) hypothetical protein 0.0157 0.1788 0.5411
Loa Loa (eye worm) hypothetical protein 0.0074 0.0583 0.1709
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0074 0.0583 0.1709
Leishmania major hypothetical protein, conserved 0.0075 0.0604 1
Echinococcus multilocularis microtubule associated protein 2 0.0715 0.9916 0.9916
Onchocerca volvulus 0.0105 0.1044 0.3829
Entamoeba histolytica hypothetical protein 0.0077 0.0624 0.5
Echinococcus granulosus microtubule associated protein 2 0.0715 0.9916 0.9916
Trichomonas vaginalis D-aminoacylase, putative 0.0074 0.0583 0.5
Loa Loa (eye worm) hypothetical protein 0.0074 0.0583 0.1709
Echinococcus multilocularis tumor protein p63 0.0721 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0267 0.0737
Brugia malayi TAR-binding protein 0.0259 0.3281 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.0066 0.0118
Loa Loa (eye worm) hypothetical protein 0.0074 0.0583 0.1709
Loa Loa (eye worm) transcription factor SMAD2 0.0248 0.3123 0.9515
Schistosoma mansoni lamin 0.0082 0.0708 0.0714
Echinococcus multilocularis lamin 0.0082 0.0708 0.0708
Trypanosoma brucei PAB1-binding protein , putative 0.0075 0.0604 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0074 0.0583 0.5
Loa Loa (eye worm) hypothetical protein 0.0075 0.0604 0.1773
Loa Loa (eye worm) hypothetical protein 0.0082 0.0708 0.2093
Brugia malayi intermediate filament protein 0.0082 0.0708 0.2093
Trichomonas vaginalis penicillin-binding protein, putative 0.0074 0.0583 0.5
Mycobacterium leprae Probable lipase LipE 0.0074 0.0583 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0259 0.3281 1
Loa Loa (eye worm) TAR-binding protein 0.0259 0.3281 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 15.56 pmol Activation of human recombinant sGC subunit alpha-1/beta-1 using GTP as substrate assessed as cGMP production measured per ng of protein at 100 uM treated prior to DEA/NO addition measured after 2 mins by radioimmunoassay in presence of Mg2+ (Rvb = 2.21 +/- 0.15 pmol) ChEMBL. 24480469
IC50 (ADMET) = 3.3 uM Inhibition of human recombinant CYP2D6 ChEMBL. 19341281
IC50 (ADMET) = 4.86 uM Inhibition of human recombinant CYP1A2 ChEMBL. 19341281
Occ (binding) = 40 % Binding affinity to sGC subunit alpha-1/beta-1 catalytic domain (unknown origin) assessed as occupancy relative to control ChEMBL. 24480469

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

2 literature references were collected for this gene.

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