Detailed information for compound 312665

Basic information

Technical information
  • TDR Targets ID: 312665
  • Name: 3-[(Z)-(6-methoxy-3,4-dihydro-2H-naphthalen-1 -ylidene)methyl]pyridine
  • MW: 251.323 | Formula: C17H17NO
  • H donors: 0 H acceptors: 1 LogP: 3.55 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)CCC/C/2=C/c1cccnc1
  • InChi: 1S/C17H17NO/c1-19-16-7-8-17-14(5-2-6-15(17)11-16)10-13-4-3-9-18-12-13/h3-4,7-12H,2,5-6H2,1H3/b14-10-
  • InChiKey: XQNGIUYGZIBMCS-UVTDQMKNSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(Z)-(6-methoxytetralin-1-ylidene)methyl]pyridine
  • 3-[(Z)-(6-methoxy-1-tetralinylidene)methyl]pyridine
  • (3-Pyridylmethylene)tetrahydronaphthalene 13b

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 19, subfamily A, polypeptide 1 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 11, subfamily B, polypeptide 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 11, subfamily B, polypeptide 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Neospora caninum Os02g0824100 protein, related Get druggable targets OG5_134469 All targets in OG5_134469
Toxoplasma gondii cytochrome p450 superfamily protein Get druggable targets OG5_134469 All targets in OG5_134469
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi cytochrome P450, putative cytochrome P450, family 19, subfamily A, polypeptide 1 503 aa 425 aa 18.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.1048 1 0.5
Brugia malayi Animal haem peroxidase family protein 0.1048 1 0.5
Onchocerca volvulus Dual oxidase homolog 0.1048 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1048 1 0.5
Echinococcus multilocularis peroxidasin 0.1048 1 0.5
Onchocerca volvulus Chorion peroxidase homolog 0.1048 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1048 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1048 1 0.5
Brugia malayi Animal haem peroxidase family protein 0.1048 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1048 1 0.5
Onchocerca volvulus Peroxidasin homolog 0.1048 1 0.5
Onchocerca volvulus Peroxidase homolog 0.1048 1 0.5
Brugia malayi Peroxidasin 0.1048 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1048 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1048 1 0.5
Loa Loa (eye worm) blistered cuticle protein 3 0.1048 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1048 1 0.5
Brugia malayi Animal haem peroxidase family protein 0.1048 1 0.5
Brugia malayi Animal haem peroxidase family protein 0.1048 1 0.5
Onchocerca volvulus 0.1048 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1048 1 0.5
Onchocerca volvulus Peroxidase homolog 0.1048 1 0.5
Onchocerca volvulus 0.1048 1 0.5
Onchocerca volvulus Peroxidasin homolog 0.1048 1 0.5
Brugia malayi Animal haem peroxidase family protein 0.1048 1 0.5
Schistosoma mansoni peroxidasin 0.1048 1 0.5
Loa Loa (eye worm) animal heme peroxidase 0.1048 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1048 1 0.5
Loa Loa (eye worm) animal heme peroxidase 0.1048 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1048 1 0.5
Brugia malayi Blistered cuticle protein 3 0.1048 1 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0922 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1048 1 0.5
Loa Loa (eye worm) animal heme peroxidase 0.1048 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1048 1 0.5
Echinococcus granulosus peroxidasin 0.1048 1 0.5
Loa Loa (eye worm) animal heme peroxidase 0.1048 1 0.5
Loa Loa (eye worm) hypothetical protein 0.1048 1 0.5
Onchocerca volvulus 0.1048 1 0.5
Schistosoma mansoni peroxidasin 0.1048 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.398 Inhibition of aromatase ChEMBL. 20638757
IC50 (binding) = 206 nM In vitro inhibitory concentration against human CYP11B1 expressed in V79 MZh hamster fibroblasts incubated with 100 nM of substrate deoxycorticosterone in presence of the compound ChEMBL. 15743198
IC50 (binding) = 206 nM In vitro inhibitory concentration against human CYP11B1 expressed in V79 MZh hamster fibroblasts incubated with 100 nM of substrate deoxycorticosterone in presence of the compound ChEMBL. 15743198
IC50 (binding) = 878 nM In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxycorticosterone in presence of the compound ChEMBL. 15743198
IC50 (binding) = 878 nM In vitro inhibitory concentration against human CYP11B2 expressed in V79MZh hamster fibroblasts incubated with 100 nM of substrate deoxycorticosterone in presence of the compound ChEMBL. 15743198
IC50 (binding) = 4000 nM In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound ChEMBL. 15743198
IC50 (binding) = 4000 nM In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound ChEMBL. 15743198
IC50 (binding) = 4 uM Inhibition of aromatase ChEMBL. 20638757
Inhibition (binding) = 17 % In vitro inhibition of human CYP17 expressed in Escherichia coli incubated with 2.5 uM of substrate progesterone in presence of 2.5 uM of compound ChEMBL. 15743198
Inhibition (binding) = 17 % In vitro inhibition of human CYP17 expressed in Escherichia coli incubated with 2.5 uM of substrate progesterone in presence of 2.5 uM of compound ChEMBL. 15743198
Inhibition (binding) = 53 % In vitro inhibition of human CYP11B2 expressed in Schizosaccharomyces pombe incubated with 100 nM of substrate deoxycorticosterone in presence of 500 nM of compound ChEMBL. 15743198
Inhibition (binding) = 53 % In vitro inhibition of human CYP11B2 expressed in Schizosaccharomyces pombe incubated with 100 nM of substrate deoxycorticosterone in presence of 500 nM of compound ChEMBL. 15743198
Selectivity ratio (binding) = 0.2 In vitro IC50 ratio of the compound against human CYP11B1 to that of human CYP11B2 ChEMBL. 15743198

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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