Detailed information for compound 1119387

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 323.343 | Formula: C19H17NO4
  • H donors: 1 H acceptors: 2 LogP: 3.59 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c([nH]c2c(c1=O)c(OC)ccc2)c1ccccc1
  • InChi: 1S/C19H17NO4/c1-3-24-19(22)16-17(12-8-5-4-6-9-12)20-13-10-7-11-14(23-2)15(13)18(16)21/h4-11H,3H2,1-2H3,(H,20,21)
  • InChiKey: MFQZBXOSPJULPA-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
Schistosoma mansoni intermediate filament proteins 0.0029 0.0479 0.0317
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.011 0.3427 0.5387
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0055 0.1429 0.3558
Brugia malayi Immunoglobulin I-set domain containing protein 0.0191 0.6362 1
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0055 0.1429 0.3558
Schistosoma mansoni tumor necrosis factor receptor related 0.0292 1 1
Trypanosoma cruzi cytochrome P450, putative 0.0091 0.275 1
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0055 0.1429 0.3558
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0055 0.1429 0.3558
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0055 0.1429 0.3558
Schistosoma mansoni hypothetical protein 0.0055 0.1429 0.1284
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0055 0.1429 0.4887
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0055 0.1429 0.3558
Trypanosoma cruzi cytochrome P450, putative 0.0091 0.275 1
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0055 0.1429 0.3558
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0118 0.3715 0.5839
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0055 0.1429 0.3558
Echinococcus multilocularis 0.0055 0.1429 0.1284
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0055 0.1429 0.3558
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0055 0.1429 0.3558
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0055 0.1429 0.3558
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0167 0.5
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0118 0.3715 1
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0055 0.1429 0.3558
Echinococcus granulosus lamin 0.0029 0.0479 0.0317
Echinococcus granulosus death domain containing protein 0.0191 0.6362 0.63
Schistosoma mansoni lamin 0.0029 0.0479 0.0317
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0055 0.1429 0.3558
Brugia malayi intermediate filament protein 0.0029 0.0479 0.0753
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0055 0.1429 0.3558
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0055 0.1429 0.3558
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0118 0.3715 1
Leishmania major cytochrome p450-like protein 0.0091 0.275 0.728
Echinococcus granulosus lamin dm0 0.0029 0.0479 0.0317
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0.0167 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0.0167 0.5
Echinococcus granulosus intermediate filament protein 0.0029 0.0479 0.0317
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0055 0.1429 0.4887
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0191 0.6362 0.63
Toxoplasma gondii cytochrome p450 superfamily protein 0.0055 0.1429 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.0768 0.1207
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0055 0.1429 0.3558
Echinococcus multilocularis tumor necrosis factor receptor superfamily 0.0292 1 1
Loa Loa (eye worm) hypothetical protein 0.0029 0.0479 0.0753
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0.0167 0.5
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0055 0.1429 0.3558
Loa Loa (eye worm) cytochrome P450 family protein 0.0091 0.275 0.4322
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0055 0.1429 0.3558
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0191 0.6362 1
Trichomonas vaginalis ap endonuclease, putative 0.002 0.0167 0.5
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0055 0.1429 0.4887
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0167 0.5
Brugia malayi Cytochrome P450 family protein 0.0091 0.275 0.4322
Echinococcus multilocularis lamin dm0 0.0029 0.0479 0.0317
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0055 0.1429 0.3558
Loa Loa (eye worm) intermediate filament protein 0.0029 0.0479 0.0753
Loa Loa (eye worm) CYP4Cod1 0.0091 0.275 0.4322
Mycobacterium leprae Conserved hypothetical protein 0.0055 0.1429 0.5
Schistosoma mansoni netrin receptor unc5 0.0191 0.6362 0.63
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0055 0.1429 0.3558
Echinococcus granulosus tumor necrosis factor receptor superfamily 0.0292 1 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0055 0.1429 0.3558
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0055 0.1429 0.3558
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0055 0.1429 0.3558
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0055 0.1429 0.4887
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0191 0.6362 0.63
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0055 0.1429 0.3558
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0055 0.1429 0.3558
Brugia malayi Cytochrome P450 family protein 0.013 0.4163 0.6544
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0055 0.1429 0.3558
Loa Loa (eye worm) hypothetical protein 0.0191 0.6362 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0118 0.3715 0.3608
Brugia malayi Protein kinase domain containing protein 0.0191 0.6362 1
Loa Loa (eye worm) hypothetical protein 0.0191 0.6362 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0029 0.0479 0.0753
Leishmania major cytochrome p450-like protein 0.0055 0.1429 0.3558
Schistosoma mansoni hypothetical protein 0.0191 0.6362 0.63
Echinococcus multilocularis Ankyrin 0.0191 0.6362 0.63
Brugia malayi Cytochrome P450 family protein 0.0055 0.1429 0.2246
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0118 0.3715 1
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0055 0.1429 0.3558
Loa Loa (eye worm) cytochrome P450 0.0055 0.1429 0.2246
Schistosoma mansoni cytochrome P450 0.0055 0.1429 0.1284
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0055 0.1429 0.3558
Brugia malayi Intermediate filament tail domain containing protein 0.0029 0.0479 0.0753
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0055 0.1429 0.3558
Echinococcus granulosus cytochrome P450 2K1 0.0055 0.1429 0.1284
Schistosoma mansoni ankyrin 23/unc44 0.0191 0.6362 0.63
Brugia malayi cytochrome P450 0.0055 0.1429 0.2246
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0055 0.1429 0.3558
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0055 0.1429 0.3558
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0055 0.1429 0.3558
Brugia malayi exodeoxyribonuclease III family protein 0.002 0.0167 0.0262
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0055 0.1429 0.3558
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.002 0.0167 0.0262
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0118 0.3715 0.3608
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0055 0.1429 0.3558
Loa Loa (eye worm) hypothetical protein 0.0028 0.046 0.0723
Echinococcus multilocularis lamin 0.0029 0.0479 0.0317
Trypanosoma brucei cytochrome P450, putative 0.0091 0.275 1
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0191 0.6362 0.63
Echinococcus granulosus netrin receptor unc 5 0.0191 0.6362 0.63
Brugia malayi Death domain containing protein 0.0191 0.6362 1
Brugia malayi Cytochrome P450 family protein 0.0091 0.275 0.4322
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0.0167 0.5
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0118 0.3715 0.3608
Loa Loa (eye worm) cytochrome P450 family protein 0.013 0.4163 0.6544
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0118 0.3715 1
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0055 0.1429 0.3558
Mycobacterium leprae putative cytochrome p450 0.0055 0.1429 0.5
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0055 0.1429 0.3558
Schistosoma mansoni lamin 0.0029 0.0479 0.0317
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0055 0.1429 0.3558
Loa Loa (eye worm) cytochrome P450 family protein 0.0091 0.275 0.4322
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0055 0.1429 0.3558
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0055 0.1429 0.3558
Leishmania major cytochrome p450-like protein 0.0055 0.1429 0.3558
Echinococcus multilocularis TNFR CD27 30 40 95 cysteine rich region 0.0292 1 1
Onchocerca volvulus Netrin receptor homolog 0.0191 0.6362 1
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0055 0.1429 0.3558
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0091 0.275 0.728
Echinococcus multilocularis musashi 0.0029 0.0479 0.0317
Echinococcus granulosus Ankyrin 0.0191 0.6362 0.63
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0055 0.1429 0.3558
Entamoeba histolytica exodeoxyribonuclease III, putative 0.002 0.0167 0.5
Echinococcus multilocularis netrin receptor unc 5 0.0191 0.6362 0.63
Brugia malayi Uncoordinated protein 44 0.0191 0.6362 1

Activities

Activity type Activity value Assay description Source Reference
Activity (ADMET) = 0 % Cytotoxicity against human BJ cells at 27.5 uM after 72 hrs by alamar blue assay relative to control ChEMBL. 20206533
Activity (ADMET) = 0 % Cytotoxicity against human Raji cells at 27.5 uM after 72 hrs by alamar blue assay relative to control ChEMBL. 20206533
Activity (ADMET) = 0 % Cytotoxicity against human HepG2 cells at 27.5 uM after 72 hrs by alamar blue assay relative to control ChEMBL. 20206533
Activity (ADMET) = 0 % Cytotoxicity against human HEK293 cells at 27.5 uM after 72 hrs by alamar blue assay relative to control ChEMBL. 20206533
EC50 (functional) > 10 uM Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 infected human erythrocytes after 72 hrs by MSF assay ChEMBL. 20206533

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 20206533

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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