Detailed information for compound 313696

Basic information

Technical information
  • TDR Targets ID: 313696
  • Name: (4-pyridin-3-ylphenyl)methanamine
  • MW: 184.237 | Formula: C12H12N2
  • H donors: 1 H acceptors: 1 LogP: 1.34 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCc1ccc(cc1)c1cccnc1
  • InChi: 1S/C12H12N2/c13-8-10-3-5-11(6-4-10)12-2-1-7-14-9-12/h1-7,9H,8,13H2
  • InChiKey: FUHDBJVMRRGFTR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [4-(3-pyridyl)phenyl]methanamine
  • [4-(3-pyridyl)benzyl]amine

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

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 6 494 aa 485 aa 32.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0037 0.0057 0.5
Echinococcus granulosus serotonin transporter 0.0069 0.0525 0.047
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0057 0.5
Brugia malayi hypothetical protein 0.0121 0.1285 0.1236
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0069 0.0525 0.047
Loa Loa (eye worm) hypothetical protein 0.0121 0.1285 0.1236
Echinococcus granulosus para nitrobenzyl esterase 0.0121 0.1285 0.1236
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0057 0.5
Echinococcus multilocularis carboxylesterase 5A 0.0714 1 1
Loa Loa (eye worm) hypothetical protein 0.0069 0.0525 0.047
Loa Loa (eye worm) hypothetical protein 0.0121 0.1285 0.1236
Echinococcus multilocularis neuroligin 0.0121 0.1285 0.1236
Echinococcus granulosus acetylcholinesterase 0.0714 1 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0057 0.5
Loa Loa (eye worm) carboxylesterase 0.0121 0.1285 0.1236
Loa Loa (eye worm) hypothetical protein 0.0121 0.1285 0.1236
Loa Loa (eye worm) hypothetical protein 0.0069 0.0525 0.047
Schistosoma mansoni BC026374 protein (S09 family) 0.0121 0.1285 0.1236
Mycobacterium ulcerans carboxylesterase, LipT 0.0121 0.1285 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0121 0.1285 1
Treponema pallidum sodium- and chloride- dependent transporter 0.0069 0.0525 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0121 0.1285 0.1236
Echinococcus granulosus acetylcholinesterase 0.0714 1 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.0057 0.5
Loa Loa (eye worm) hypothetical protein 0.0069 0.0525 0.047
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0121 0.1285 0.1236
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0037 0.0057 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0121 0.1285 0.1236
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0714 1 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.1285 0.1236
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0121 0.1285 1
Loa Loa (eye worm) carboxylesterase 0.0121 0.1285 0.1236
Mycobacterium tuberculosis Carboxylesterase LipT 0.0121 0.1285 1
Echinococcus granulosus neuroligin 0.0121 0.1285 0.1236
Loa Loa (eye worm) acetylcholinesterase 1 0.0714 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0121 0.1285 1
Onchocerca volvulus 0.0121 0.1285 1
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0121 0.1285 0.1236
Brugia malayi Carboxylesterase family protein 0.0121 0.1285 0.1236
Echinococcus multilocularis serotonin transporter 0.0069 0.0525 0.047
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0121 0.1285 1
Echinococcus granulosus carboxylesterase 5A 0.0714 1 1
Onchocerca volvulus 0.0121 0.1285 1
Brugia malayi Carboxylesterase family protein 0.0121 0.1285 0.1236
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0069 0.0525 0.047
Echinococcus granulosus BC026374 protein S09 family 0.0121 0.1285 0.1236
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0033 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0714 1 1
Loa Loa (eye worm) hypothetical protein 0.0121 0.1285 0.1236
Onchocerca volvulus 0.0121 0.1285 1
Schistosoma mansoni neuroligin 3 (S09 family) 0.0121 0.1285 0.1236
Loa Loa (eye worm) solute carrier family 6 member 4 0.0069 0.0525 0.047
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0121 0.1285 0.1236
Echinococcus multilocularis acetylcholinesterase 0.0714 1 1
Loa Loa (eye worm) serotonin transporter b 0.0069 0.0525 0.047
Loa Loa (eye worm) hypothetical protein 0.0714 1 1
Echinococcus multilocularis para nitrobenzyl esterase 0.0121 0.1285 0.1236
Onchocerca volvulus 0.0121 0.1285 1
Brugia malayi Carboxylesterase family protein 0.0121 0.1285 0.1236
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.0057 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.0069 0.0525 0.047
Schistosoma mansoni acetylcholinesterase 0.0121 0.1285 0.1236
Loa Loa (eye worm) hypothetical protein 0.0121 0.1285 0.1236
Loa Loa (eye worm) hypothetical protein 0.0121 0.1285 0.1236
Loa Loa (eye worm) norepinephrine transporter 0.0069 0.0525 0.047
Loa Loa (eye worm) hypothetical protein 0.0714 1 1
Schistosoma mansoni gliotactin 0.0121 0.1285 0.1236
Brugia malayi Carboxylesterase family protein 0.0121 0.1285 0.1236
Brugia malayi Carboxylesterase family protein 0.0714 1 1
Onchocerca volvulus 0.0121 0.1285 1
Loa Loa (eye worm) carboxylesterase 0.0714 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0121 0.1285 0.1236

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8600 nM BindingDB_Patents: Inhibition Assay. The inhibition of human CYP2A6-mediated 7-hydroxy coumarin formation was evaluated in the presence of 95 selected test compounds in a standard assay (Greenlee et al., J Pharmacol Exp Ther, 1978). Our first studies were with highly purified human CYP2A6 that provided a convenient and relatively high-throughput measure of CYP2A6 inhibition. ChEMBL. No reference
IC50 (binding) = 8600 nM BindingDB_Patents: Inhibition Assay. The inhibition of human CYP2A6-mediated 7-hydroxy coumarin formation was evaluated in the presence of 95 selected test compounds in a standard assay (Greenlee et al., J Pharmacol Exp Ther, 1978). Our first studies were with highly purified human CYP2A6 that provided a convenient and relatively high-throughput measure of CYP2A6 inhibition. ChEMBL. No reference
Ki (ADMET) = 1.4 uM Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 ChEMBL. 15634016
Ki (ADMET) = 1.4 uM Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6 ChEMBL. 15634016

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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