Detailed information for compound 1105058

Basic information

Technical information
  • TDR Targets ID: 1105058
  • Name: 7-methoxy-4-(methylaminomethyl)chromen-2-one
  • MW: 219.237 | Formula: C12H13NO3
  • H donors: 1 H acceptors: 1 LogP: 0.8 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNCc1cc(=O)oc2c1ccc(c2)OC
  • InChi: 1S/C12H13NO3/c1-13-7-8-5-12(14)16-11-6-9(15-2)3-4-10(8)11/h3-6,13H,7H2,1-2H3
  • InChiKey: GWMGUFTYUOYYQV-UHFFFAOYSA-N  

Network

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Synonyms

  • 7-methoxy-4-(methylaminomethyl)-2-chromenone
  • 7-methoxy-4-(methylaminomethyl)coumarin

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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 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
Loa Loa (eye worm) hypothetical protein 0.0353 0.1353 0.1353
Loa Loa (eye worm) acetylcholinesterase 1 0.2091 1 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0353 0.1353 0.5
Echinococcus granulosus para nitrobenzyl esterase 0.0353 0.1353 0.1353
Loa Loa (eye worm) hypothetical protein 0.0353 0.1353 0.1353
Loa Loa (eye worm) carboxylesterase 0.0353 0.1353 0.1353
Schistosoma mansoni BC026374 protein (S09 family) 0.0353 0.1353 0.1353
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0353 0.1353 0.1353
Brugia malayi MH2 domain containing protein 0.0128 0.023 0.023
Mycobacterium ulcerans carboxylesterase, LipT 0.0353 0.1353 0.5
Onchocerca volvulus 0.0353 0.1353 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2091 1 1
Echinococcus multilocularis neuroligin 0.0353 0.1353 0.1353
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0353 0.1353 0.1353
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0353 0.1353 0.1353
Echinococcus granulosus acetylcholinesterase 0.2091 1 1
Onchocerca volvulus 0.0353 0.1353 1
Echinococcus multilocularis carboxylesterase 5A 0.2091 1 1
Onchocerca volvulus 0.0353 0.1353 1
Loa Loa (eye worm) transcription factor SMAD2 0.0128 0.023 0.023
Schistosoma mansoni neuroligin 3 (S09 family) 0.0353 0.1353 0.1353
Echinococcus granulosus BC026374 protein S09 family 0.0353 0.1353 0.1353
Loa Loa (eye worm) hypothetical protein 0.0353 0.1353 0.1353
Loa Loa (eye worm) hypothetical protein 0.2091 1 1
Echinococcus multilocularis acetylcholinesterase 0.2091 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0353 0.1353 0.5
Echinococcus granulosus carboxylesterase 5A 0.2091 1 1
Brugia malayi Carboxylesterase family protein 0.0353 0.1353 0.1353
Loa Loa (eye worm) hypothetical protein 0.0353 0.1353 0.1353
Brugia malayi Carboxylesterase family protein 0.0353 0.1353 0.1353
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0353 0.1353 0.5
Onchocerca volvulus 0.0353 0.1353 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0353 0.1353 0.1353
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0868 0.3913 0.3913
Loa Loa (eye worm) MH2 domain-containing protein 0.0128 0.023 0.023
Brugia malayi Carboxylesterase family protein 0.2091 1 1
Brugia malayi hypothetical protein 0.0353 0.1353 0.1353
Echinococcus multilocularis acetylcholinesterase 0.2091 1 1
Loa Loa (eye worm) carboxylesterase 0.2091 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0353 0.1353 0.5
Onchocerca volvulus 0.0353 0.1353 1
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0353 0.1353 0.1353
Brugia malayi Carboxylesterase family protein 0.0353 0.1353 0.1353
Loa Loa (eye worm) hypothetical protein 0.0353 0.1353 0.1353
Loa Loa (eye worm) hypothetical protein 0.2091 1 1
Schistosoma mansoni acetylcholinesterase 0.0353 0.1353 0.1353
Schistosoma mansoni gliotactin 0.0353 0.1353 0.1353
Echinococcus granulosus acetylcholinesterase 0.2091 1 1
Loa Loa (eye worm) hypothetical protein 0.0353 0.1353 0.1353
Brugia malayi Carboxylesterase family protein 0.0353 0.1353 0.1353
Loa Loa (eye worm) hypothetical protein 0.0353 0.1353 0.1353
Mycobacterium tuberculosis Carboxylesterase LipT 0.0353 0.1353 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0353 0.1353 0.1353
Echinococcus granulosus neuroligin 0.0353 0.1353 0.1353
Echinococcus multilocularis BC026374 protein (S09 family) 0.0353 0.1353 0.1353
Loa Loa (eye worm) carboxylesterase 0.0353 0.1353 0.1353

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 10 uM Inhibition of human CYP2D6 ChEMBL. 19891474
IC50 (ADMET) = 10 uM Inhibition of human CYP2D6 ChEMBL. 20839775

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.