Detailed information for compound 1391126

Basic information

Technical information
  • TDR Targets ID: 1391126
  • Name: 1-methoxy-N-[(3-methylphenyl)methyl]propan-2- amine hydrobromide
  • MW: 274.197 | Formula: C12H20BrNO
  • H donors: 1 H acceptors: 0 LogP: 2.91 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCC(NCc1cccc(c1)C)C.Br
  • InChi: 1S/C12H19NO.BrH/c1-10-5-4-6-12(7-10)8-13-11(2)9-14-3;/h4-7,11,13H,8-9H2,1-3H3;1H
  • InChiKey: JJLSCSRASOPRJW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-methoxy-N-(m-tolylmethyl)propan-2-amine hydrobromide
  • (2-methoxy-1-methyl-ethyl)-(3-methylbenzyl)amine hydrobromide
  • (2-Methoxy-1-methyl-ethyl)-(3-methyl-benzyl)-amine
  • MLS000529446
  • SMR000121921

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cytochrome P450, family 2, subfamily D, polypeptide 6 Starlite/ChEMBL No 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
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0249 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0249 0 0.5
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0249 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0249 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0249 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0249 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0249 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0249 0 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0249 0 0.5
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0249 0 0.5
Plasmodium falciparum phosphodiesterase delta, putative 0.0249 0 0.5
Trypanosoma brucei cAMP phosphodiesterase A, putative 0.0249 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0249 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0249 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0249 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0249 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0249 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0249 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0249 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0249 0 0.5
Plasmodium vivax phosphodiesterase gamma, putative 0.0249 0 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0249 0 0.5
Plasmodium vivax 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0249 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0249 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0249 0 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0249 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0249 0 0.5
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0249 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0249 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0249 0 0.5
Echinococcus multilocularis dual 3',5' cyclic AMP and GMP phosphodiesterase 0.0249 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0249 0 0.5
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0249 0 0.5
Loa Loa (eye worm) hypothetical protein 0.309 0.9193 0.9193
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Giardia lamblia Hypothetical protein 0.0249 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Loa Loa (eye worm) hypothetical protein 0.3339 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0249 0 0.5
Trichomonas vaginalis cAMP/cGMP cyclic nucleotide phosphodiesterase, putative 0.0249 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase 0.0249 0 0.5
Trypanosoma cruzi cAMP-specific phosphodiesterase, putative 0.0249 0 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0249 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0249 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Plasmodium falciparum 3',5'-cyclic nucleotide phosphodiesterase, putative 0.0249 0 0.5
Echinococcus multilocularis high affinity cgmp specific 3' 5' cyclic 0.0249 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0249 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0249 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0249 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0249 0 0.5
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0249 0 0.5
Echinococcus multilocularis cAMP and cAMP inhibited cGMP 3',5' cyclic 0.0249 0 0.5
Echinococcus granulosus calcium:calmodulin dependent 3'5' cyclic 0.0249 0 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0249 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0249 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0249 0 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0249 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Plasmodium falciparum phosphodiesterase gamma, putative 0.0249 0 0.5
Leishmania major cAMP-specific phosphodiesterase, putative 0.0249 0 0.5
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0249 0 0.5
Leishmania major hypothetical protein, conserved 0.0249 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0249 0 0.5
Trichomonas vaginalis cGMP-inhibited 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Leishmania major cAMP phosphodiesterase A, putative;with=GeneDB:LinJ18_V3.1100 0.0249 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Plasmodium falciparum cGMP-specific phosphodiesterase 0.0249 0 0.5
Echinococcus granulosus high affinity cgmp specific 3' 5' cyclic 0.0249 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0249 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0249 0 0.5
Trypanosoma cruzi cAMP specific phosphodiesterase, putative 0.0249 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0249 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0249 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Plasmodium vivax cyclic nucleotide phosphodiesterase, putative 0.0249 0 0.5
Echinococcus granulosus cAMP and cAMP inhibited cGMP 3'5' cyclic 0.0249 0 0.5
Trichomonas vaginalis cone cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0249 0 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0249 0 0.5
Trichomonas vaginalis cAMP-specific phosphodiesterase, putative 0.0249 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0249 0 0.5
Echinococcus granulosus high affinity cAMP specific 3'5' cyclic 0.0249 0 0.5
Trichomonas vaginalis rod cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Trichomonas vaginalis cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Giardia lamblia hypothetical protein 0.0249 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0249 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0249 0 0.5
Loa Loa (eye worm) calcium/calmodulin-stimulated cyclic nucleotide phosphodiesterase 0.3339 1 1
Echinococcus multilocularis high affinity cAMP specific 3',5' cyclic 0.0249 0 0.5
Loa Loa (eye worm) hypothetical protein 0.309 0.9193 0.9193
Trypanosoma cruzi hypothetical protein, conserved 0.0249 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0249 0 0.5
Trypanosoma cruzi cAMP phosphodiesterase A, putative 0.0249 0 0.5
Trichomonas vaginalis high-affinity cGMP-specific 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Trichomonas vaginalis cyclic nucleotide phosphodiesterase, putative 0.0249 0 0.5
Trypanosoma brucei cAMP-specific phosphodiesterase, putative 0.0249 0 0.5
Schistosoma mansoni camp-specific cyclic nucleotide phosphodiesterase 0.3339 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0249 0 0.5
Trichomonas vaginalis cAMP and cAMP-inhibited cGMP 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Trichomonas vaginalis calcium/calmodulin-dependent 3,5-cyclic nucleotide phosphodiesterase, putative 0.0249 0 0.5
Echinococcus multilocularis calcium:calmodulin dependent 3',5' cyclic 0.0249 0 0.5
Trypanosoma cruzi cyclic nucleotide phosphodiesterase 0.0249 0 0.5
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0249 0 0.5
Trichomonas vaginalis cAMP-specific 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Loa Loa (eye worm) hypothetical protein 0.309 0.9193 0.9193
Leishmania major hypothetical protein, conserved 0.0249 0 0.5
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0249 0 0.5
Trypanosoma brucei 3', 5'-cyclic nucleotide phosphodiesterase, putative 0.0249 0 0.5
Echinococcus granulosus dual 3'5' cyclic AMP and GMP phosphodiesterase 0.0249 0 0.5
Trichomonas vaginalis cGMP-dependent 3,5-cyclic phosphodiesterase, putative 0.0249 0 0.5
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0249 0 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 14.12537545 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 0.8275 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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