Detailed information for compound 337774

Basic information

Technical information
  • TDR Targets ID: 337774
  • Name: 1,3-dimethylnaphthalene
  • MW: 156.224 | Formula: C12H12
  • H donors: 0 H acceptors: 0 LogP: 3.9 Rotable bonds: 0
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cc2ccccc2c(c1)C
  • InChi: 1S/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H3
  • InChiKey: QHJMFSMPSZREIF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 575-41-7
  • 111495-85-3
  • D170208_ALDRICH
  • InChI=1/C12H12/c1-9-7-10(2)12-6-4-3-5-11(12)8-9/h3-8H,1-2H
  • 36914_RIEDEL
  • NSC66991
  • Naphthalene, 1,3-dimethyl-
  • 4-05-00-01708 (Beilstein Handbook Reference)
  • BRN 2039378
  • EINECS 209-384-6
  • NSC 66991

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily A, polypeptide 6 Starlite/ChEMBL References
Mus musculus cytochrome P450, family 2, subfamily a, polypeptide 5 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 2 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 a, polypeptide 5 494 aa 484 aa 32.6 %
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 A, polypeptide 6 494 aa 485 aa 32.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi cdc2-related kinase 1 0.0044 0.007 0.3693
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.006 0.0484 0.0484
Trichomonas vaginalis CMGC family protein kinase 0.0057 0.0405 1
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0048 0.0189 0.0603
Trichomonas vaginalis CMGC family protein kinase 0.0044 0.007 0.1723
Schistosoma mansoni protein kinase 0.0083 0.1093 0.3494
Giardia lamblia Kinase, CMGC CDK 0.0044 0.007 0.1723
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0154 0.289 0.289
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0044 0.007 0.3693
Giardia lamblia Kinase, CDC7 0.0057 0.0405 1
Trypanosoma brucei cdc2-related kinase 1 0.0044 0.007 0.3693
Echinococcus multilocularis protein kinase shaggy 0.0048 0.0189 0.0603
Brugia malayi Protein kinase domain containing protein 0.0044 0.007 0.007
Echinococcus multilocularis cyclin dependent kinase 0.0044 0.007 0.0223
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0044 0.007 0.3693
Brugia malayi cell division control protein 2 homolog 0.0044 0.007 0.007
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0044 0.007 0.0223
Echinococcus granulosus cyclin dependent kinase 5 0.0044 0.007 0.0223
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0048 0.0189 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0154 0.289 0.289
Echinococcus multilocularis CDC7 cell division cycle 7 0.0057 0.0405 0.1294
Entamoeba histolytica protein kinase domain containing protein 0.0048 0.0189 0.0603
Trichomonas vaginalis CMGC family protein kinase 0.0048 0.0189 0.4664
Plasmodium vivax glycogen synthase kinase 3, putative 0.0048 0.0189 1
Echinococcus multilocularis rho associated protein kinase 0.0141 0.2559 0.8181
Giardia lamblia Kinase, CMGC GSK 0.0048 0.0189 0.4664
Echinococcus granulosus protein kinase 0.006 0.0484 0.1547
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0044 0.007 0.007
Schistosoma mansoni serine/threonine protein kinase 0.0154 0.289 0.9239
Entamoeba histolytica cell division protein kinase 2, putative 0.0044 0.007 0.0223
Trypanosoma cruzi cdc2-related kinase 1 0.0044 0.007 0.3693
Echinococcus granulosus serine:threonine protein kinase mig 15 0.008 0.1011 0.3232
Echinococcus granulosus rho-associated protein kinase 1 0.0141 0.2559 0.8181
Echinococcus multilocularis cyclin dependent kinase 1 0.0044 0.007 0.0223
Trypanosoma cruzi cdc2-related kinase 3 0.0044 0.007 0.3693
Onchocerca volvulus 0.0057 0.0405 0.0799
Brugia malayi Protein kinase domain containing protein 0.0154 0.289 0.289
Echinococcus granulosus CDC7 cell division cycle 7 0.0057 0.0405 0.1294
Trichomonas vaginalis CMGC family protein kinase 0.0057 0.0405 1
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0154 0.289 1
Plasmodium vivax protein kinase Crk2 0.0044 0.007 0.3693
Brugia malayi intracellular kinase 0.0048 0.0189 0.0189
Onchocerca volvulus 0.0057 0.0405 0.0799
Trypanosoma cruzi cdc2-related kinase 3 0.0044 0.007 0.3693
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0048 0.0189 1
Trichomonas vaginalis CMGC family protein kinase 0.0048 0.0189 0.4664
Plasmodium falciparum glycogen synthase kinase 3 0.0048 0.0189 1
Entamoeba histolytica protein kinase, putative 0.0048 0.0189 0.0603
Echinococcus granulosus cyclin dependent kinase 0.0044 0.007 0.0223
Trichomonas vaginalis CMGC family protein kinase 0.0044 0.007 0.1723
Brugia malayi probable protein kinase 0.0083 0.1093 0.1093
Schistosoma mansoni serine/threonine protein kinase 0.0057 0.0405 0.1294
Echinococcus multilocularis cyclin dependent kinase 5 0.0044 0.007 0.0223
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0154 0.289 0.9239
Echinococcus granulosus homeodomain interacting protein kinase 3 0.0163 0.3128 1
Brugia malayi Homeodomain interacting protein kinase protein 1 0.0163 0.3128 0.3128
Loa Loa (eye worm) hypothetical protein 0.008 0.1011 0.1011
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0044 0.007 0.007
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.0431 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0044 0.007 0.1723
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0048 0.0189 0.0603
Schistosoma mansoni serine/threonine protein kinase 0.0163 0.3128 1
Loa Loa (eye worm) CMGC/DYRK/HIPK protein kinase 0.0163 0.3128 0.3128
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0154 0.289 0.289
Entamoeba histolytica protein kinase domain containing protein 0.0163 0.3128 1
Onchocerca volvulus 0.0137 0.2477 0.8471
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0154 0.289 0.9239
Entamoeba histolytica protein kinase domain containing protein 0.0048 0.0189 0.0603
Schistosoma mansoni protein kinase 0.006 0.0484 0.1547
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0048 0.0189 0.0189
Brugia malayi Protein kinase domain containing protein 0.0057 0.0405 0.0405
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0048 0.0189 0.0189
Echinococcus multilocularis cyclin dependent kinase 1 0.0044 0.007 0.0223
Schistosoma mansoni serine/threonine protein kinase 0.0141 0.2559 0.8181
Giardia lamblia Kinase, CMGC GSK 0.0048 0.0189 0.4664
Plasmodium falciparum protein kinase 5 0.0044 0.007 0.3693
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0044 0.007 0.3693
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0044 0.007 0.007
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0048 0.0189 1
Onchocerca volvulus 0.0141 0.2559 0.8775
Trypanosoma brucei cdc2-related kinase 3 0.0044 0.007 0.3693
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0048 0.0189 0.0603
Schistosoma mansoni serine/threonine protein kinase 0.0044 0.007 0.0223
Giardia lamblia Kinase, CMGC CDK 0.0044 0.007 0.1723
Schistosoma mansoni serine/threonine protein kinase 0.0044 0.007 0.0223
Echinococcus granulosus protein kinase shaggy 0.0048 0.0189 0.0603
Loa Loa (eye worm) CDC7 protein kinase 0.0057 0.0405 0.0405
Echinococcus granulosus cyclin dependent kinase 1 0.0044 0.007 0.0223
Entamoeba histolytica cell division protein kinase 2, putative 0.0044 0.007 0.0223
Trichomonas vaginalis CMGC family protein kinase 0.0057 0.0405 1
Echinococcus multilocularis homeodomain interacting protein kinase 3 0.0163 0.3128 1
Trypanosoma brucei protein kinase, putative 0.0048 0.0189 1
Echinococcus multilocularis 0.006 0.0484 0.1547

Activities

Activity type Activity value Assay description Source Reference
IC50 (ADMET) = 5.004 Inhibition of mouse CYP2A5 ChEMBL. 19110342
IC50 (ADMET) = 5.081 Inhibition of human CYP2A6 ChEMBL. 19110342
IC50 (ADMET) = 7.9 uM Inhibitory concentration against recombinant human cytochrome P450 1A2 ChEMBL. 15916432
IC50 (ADMET) = 7.9 uM Inhibitory concentration against recombinant human cytochrome P450 1A2 ChEMBL. 15916432
IC50 (ADMET) = 8.3 uM Inhibitory concentration against human cytochrome P450 2A6 ChEMBL. 15658857
IC50 (ADMET) = 8.3 uM Inhibitory concentration against human cytochrome P450 2A6 ChEMBL. 15658857
IC50 (ADMET) = 9.9 uM Inhibitory concentration against mouse cytochrome P450 2A5 ChEMBL. 15658857
IC50 (ADMET) = 9.9 uM Inhibitory concentration against mouse cytochrome P450 2A5 ChEMBL. 15658857
Ratio (ADMET) = 0.84 Ratio of IC50 for human CYP2A6 to that of mouse CYP2A5 was determined ChEMBL. 15658857

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

3 literature references were collected for this gene.

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