Detailed information for compound 1576778

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 277.274 | Formula: C17H11NO3
  • H donors: 1 H acceptors: 3 LogP: 3.44 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2ccnc3c2c(c1O)C(=O)c1c3cccc1
  • InChi: 1S/C17H11NO3/c1-21-12-8-9-6-7-18-15-10-4-2-3-5-11(10)16(19)14(13(9)15)17(12)20/h2-8,20H,1H3
  • InChiKey: SAGDKDKLSFQMAJ-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 monoamine oxidase A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH Get druggable targets OG5_130722 All targets in OG5_130722
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) Get druggable targets OG5_130722 All targets in OG5_130722
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH Get druggable targets OG5_130722 All targets in OG5_130722
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi amine oxidase, flavin-containing family protein monoamine oxidase A 527 aa 474 aa 22.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus 0.0039 0 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0359 1 1
Loa Loa (eye worm) hypothetical protein 0.016 0.3798 0.6341
Onchocerca volvulus 0.0039 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.023 0.599 1
Echinococcus multilocularis acetylcholinesterase 0.023 0.599 1
Loa Loa (eye worm) hypothetical protein 0.0095 0.1741 0.2907
Onchocerca volvulus 0.0039 0 0.5
Onchocerca volvulus 0.0039 0 0.5
Echinococcus granulosus acetylcholinesterase 0.023 0.599 1
Brugia malayi Muscleblind-like protein 0.016 0.3798 0.6341
Trichomonas vaginalis spcc417.12 protein, putative 0.0039 0 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0318 0.0531
Loa Loa (eye worm) hypothetical protein 0.023 0.599 1
Loa Loa (eye worm) hypothetical protein 0.016 0.3798 0.6341
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0039 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0318 0.0531
Brugia malayi Carboxylesterase family protein 0.023 0.599 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0318 0.0531
Onchocerca volvulus 0.0039 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0318 0.0531
Brugia malayi hypothetical protein 0.0095 0.1741 0.2907
Echinococcus multilocularis muscleblind protein 1 0.016 0.3798 0.6341
Echinococcus granulosus muscleblind protein 0.016 0.3798 0.6341
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0049 0.0318 0.0531
Loa Loa (eye worm) hypothetical protein 0.023 0.599 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0049 0.0318 0.0531
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.023 0.599 1
Brugia malayi Carboxylesterase family protein 0.023 0.599 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0333 0.921 1
Loa Loa (eye worm) carboxylesterase 0.023 0.599 1
Echinococcus multilocularis carboxylesterase 5A 0.023 0.599 1
Echinococcus granulosus acetylcholinesterase 0.023 0.599 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0049 0.0318 0.0531
Schistosoma mansoni eyes absent homolog 0.0095 0.1741 0.2907
Loa Loa (eye worm) hypothetical protein 0.0095 0.1741 0.2907
Echinococcus multilocularis muscleblind protein 0.016 0.3798 0.6341
Loa Loa (eye worm) acetylcholinesterase 1 0.023 0.599 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0049 0.0318 0.0531
Echinococcus granulosus carboxylesterase 5A 0.023 0.599 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0049 0.0318 0.0531

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.23 uM Inhibition of human recombinant MAOA expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine after 15 mins by amplex red assay ChEMBL. 22005185
IC50 (functional) = 51 uM Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum FCR-3 infected in human A positive erythrocytes by [3H]-hypoxanthine incorporation assay ChEMBL. 23164712
IC50 (ADMET) = 65.1 uM Cytotoxicity against human MRC5 cells ChEMBL. 23164712
IC50 (binding) > 100 uM Inhibition of human recombinant MAOB expressed in baculovirus infected BTI-TN-5B1-4 insect cells assessed as hydrogen peroxide production from p-tyramine after 15 mins by amplex red assay ChEMBL. 22005185
IC50 (functional) > 100 uM Cytotoxicity against human SKMES1 cells assessed as cell viability after 72 hrs by MTT assay ChEMBL. 23454511

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

1 literature reference was collected for this gene.

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