Detailed information for compound 19907

Basic information

Technical information
  • TDR Targets ID: 19907
  • Name: N-(4,5-dihydro-1H-imidazol-2-ylmethyl)-2-(2-m ethyl-1,2,4-triazol-3-yl)aniline
  • MW: 256.306 | Formula: C13H16N6
  • H donors: 2 H acceptors: 2 LogP: 0.68 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cn1ncnc1c1ccccc1NCC1=NCCN1
  • InChi: 1S/C13H16N6/c1-19-13(17-9-18-19)10-4-2-3-5-11(10)16-8-12-14-6-7-15-12/h2-5,9,16H,6-8H2,1H3,(H,14,15)
  • InChiKey: PQDQNUQTCBVXHM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-imidazolin-2-ylmethyl-[2-(2-methyl-1,2,4-triazol-3-yl)phenyl]amine
  • 4,5-dihydro-1H-imidazol-2-ylmethyl-[2-(2-methyl-1,2,4-triazol-3-yl)phenyl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adrenoceptor alpha 1B Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 1D Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 1A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0177 0.4216 0.5
Echinococcus multilocularis rhodopsin orphan GPCR 0.0009 0.0028 0.0068
Loa Loa (eye worm) multidrug resistance protein 3 0.0011 0.0081 0.0124
Echinococcus granulosus tm gpcr rhodopsin 0.0009 0.0028 0.0068
Echinococcus multilocularis rhodopsin orphan GPCR 0.0009 0.0028 0.0068
Echinococcus granulosus 7tm_1 domain containing protein 0.0009 0.0028 0.0068
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.0081 0.0191
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0011 0.0081 0.5
Echinococcus multilocularis neuropeptides capa receptor 0.0009 0.0028 0.0068
Trichomonas vaginalis CMGC family protein kinase 0.0177 0.4216 1
Trypanosoma brucei protein kinase, putative 0.0177 0.4216 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0.0081 0.0191
Trichomonas vaginalis taga, putative 0.0011 0.0081 0.0191
Echinococcus multilocularis rhodopsin orphan GPCR 0.0009 0.0028 0.0068
Echinococcus multilocularis rhodopsin orphan GPCR 0.0009 0.0028 0.0068
Trichomonas vaginalis CMGC family protein kinase 0.0177 0.4216 1
Echinococcus multilocularis multidrug resistance protein 1 0.0011 0.0081 0.0191
Echinococcus granulosus allatostatin A receptor 0.0009 0.0028 0.0068
Echinococcus multilocularis serotonin receptor 0.0009 0.0028 0.0068
Echinococcus granulosus tachykinin peptides receptor 99D 0.0009 0.0028 0.0068
Echinococcus granulosus mitogen activated protein kinase 0.0177 0.4216 1
Echinococcus multilocularis neuropeptide receptor A26 0.0009 0.0028 0.0068
Echinococcus granulosus neuropeptides capa receptor 0.0009 0.0028 0.0068
Echinococcus granulosus sex peptide receptor 0.0009 0.0028 0.0068
Echinococcus multilocularis g protein coupled receptor 0.0009 0.0028 0.0068
Echinococcus granulosus rhodopsin orphan GPCR 0.0009 0.0028 0.0068
Echinococcus granulosus orexin receptor type 2 0.0009 0.0028 0.0068
Echinococcus multilocularis dro:myosuppressin receptor 0.0009 0.0028 0.0068
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0177 0.4216 0.5
Echinococcus granulosus somatostatin receptor 0.0009 0.0028 0.0068
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.0081 0.0191
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0009 0.0028 0.0068
Echinococcus granulosus neuropeptide receptor 0.0009 0.0028 0.0068
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0011 0.0081 0.0191
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0.0081 0.0191
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0177 0.4216 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0009 0.0028 0.0068
Echinococcus multilocularis neuropeptides capa receptor 0.0009 0.0028 0.0068
Trichomonas vaginalis ABC transporter, putative 0.0011 0.0081 0.0191
Trichomonas vaginalis ABC transporter, putative 0.0011 0.0081 0.0191
Echinococcus multilocularis mitogen activated protein kinase 0.0177 0.4216 1
Echinococcus multilocularis G protein coupled receptor 139 0.0009 0.0028 0.0068
Entamoeba histolytica P-glycoprotein-2 0.0011 0.0081 0.5
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0009 0.0028 0.0068
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0011 0.0081 0.0191
Echinococcus granulosus 7TM GPCR rhodopsin 0.0009 0.0028 0.0068
Echinococcus granulosus rhodopsin orphan GPCR 0.0009 0.0028 0.0068
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0011 0.0081 0.0191
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0177 0.4216 1
Trichomonas vaginalis CMGC family protein kinase 0.0177 0.4216 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.0081 0.0191
Loa Loa (eye worm) hypothetical protein 0.0011 0.0078 0.0117
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0009 0.0028 0.0068
Echinococcus granulosus neuropeptide s receptor 0.0009 0.0028 0.0068
Entamoeba histolytica P-glycoprotein 5, putative 0.0011 0.0081 0.5
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0009 0.0028 0.0068
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0009 0.0028 0.0068
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.0081 0.0191
Echinococcus granulosus multidrug resistance protein 1 0.0011 0.0081 0.0191
Echinococcus multilocularis neuropeptide Y receptor 0.0009 0.0028 0.0068
Echinococcus granulosus multidrug resistance protein 1 0.0011 0.0081 0.0191
Echinococcus multilocularis rhodopsin orphan GPCR 0.0009 0.0028 0.0068
Schistosoma mansoni smdr2 0.0011 0.0081 0.0052
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0011 0.0081 0.5
Echinococcus granulosus rhodopsin orphan GPCR 0.0009 0.0028 0.0068
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0177 0.4216 0.5
Echinococcus granulosus g protein coupled receptor 0.0009 0.0028 0.0068
Echinococcus granulosus hypothetical protein 0.0009 0.0028 0.0068
Echinococcus granulosus neuropeptide FF receptor 2 0.0009 0.0028 0.0068
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.0081 0.0191
Echinococcus granulosus peptide allatostatin:somatostatin 0.0009 0.0028 0.0068
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0009 0.0028 0.0068
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0009 0.0028 0.0068
Entamoeba histolytica P-glycoprotein-2 0.0011 0.0081 0.5
Trichomonas vaginalis ABC transporter, putative 0.0011 0.0081 0.0191
Echinococcus granulosus rhodopsin orphan GPCR 0.0009 0.0028 0.0068
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0009 0.0028 0.0068
Schistosoma mansoni multidrug resistance protein 0.0011 0.0081 0.0052
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0009 0.0028 0.0068
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0009 0.0028 0.0068
Echinococcus multilocularis g-protein coupled receptor 0.0009 0.0028 0.0068
Loa Loa (eye worm) hypothetical protein 0.0011 0.0081 0.0124
Echinococcus multilocularis rhodopsin orphan GPCR 0.0009 0.0028 0.0068
Brugia malayi MAP kinase sur-1 0.0177 0.4216 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0011 0.0081 0.0191
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0011 0.0078 0.0184
Echinococcus multilocularis orexin receptor type 2 0.0009 0.0028 0.0068
Echinococcus granulosus neuropeptide receptor 0.0009 0.0028 0.0068
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0177 0.4216 1
Echinococcus granulosus fmrfamide receptor 0.0009 0.0028 0.0068
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0009 0.0028 0.0068
Echinococcus multilocularis neuropeptide s receptor 0.0009 0.0028 0.0068
Trichomonas vaginalis abcb9, putative 0.0011 0.0081 0.0191
Echinococcus multilocularis rhodopsin orphan GPCR 0.0009 0.0028 0.0068
Entamoeba histolytica P-glycoprotein-2, putative 0.0011 0.0081 0.5
Echinococcus multilocularis serotonin receptor 0.0009 0.0028 0.0068
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0009 0.0028 0.0068
Echinococcus multilocularis g protein coupled receptor 0.0009 0.0028 0.0068
Echinococcus granulosus neuropeptide Y receptor 0.0009 0.0028 0.0068
Echinococcus multilocularis sex peptide receptor 0.0009 0.0028 0.0068
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0.0081 0.0191
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0009 0.0028 0.0068
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0011 0.0081 0.0191
Echinococcus granulosus biogenic amine 5HT receptor 0.0009 0.0028 0.0068
Echinococcus granulosus mitogen activated protein kinase 3 0.0177 0.4216 1
Trichomonas vaginalis ABC transporter, putative 0.0011 0.0081 0.0191
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0009 0.0028 0.0068
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.0081 0.0191
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0011 0.0081 0.0191
Brugia malayi multidrug resistance protein 3 0.0011 0.0081 0.0124
Giardia lamblia Kinase, CMGC MAPK 0.0177 0.4216 0.5
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0009 0.0028 0.0068
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.0081 0.0191
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.0081 0.0191
Trichomonas vaginalis abcb9, putative 0.0011 0.0081 0.0191
Echinococcus multilocularis allatostatin A receptor 0.0009 0.0028 0.0068
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0009 0.0028 0.0068
Trichomonas vaginalis abcb9, putative 0.0011 0.0081 0.0191
Echinococcus multilocularis neuropeptide FF receptor 2 0.0009 0.0028 0.0068
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0177 0.4216 1
Entamoeba histolytica P-glycoprotein-5 0.0011 0.0081 0.5
Echinococcus granulosus g-protein coupled receptor 0.0009 0.0028 0.0068
Echinococcus granulosus neuropeptides capa receptor 0.0009 0.0028 0.0068
Echinococcus granulosus biogenic amine 5HT receptor 0.0009 0.0028 0.0068
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0011 0.0081 0.0191
Echinococcus granulosus serotonin receptor 0.0009 0.0028 0.0068
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0011 0.0081 0.0191
Echinococcus granulosus g protein coupled receptor 0.0009 0.0028 0.0068
Plasmodium vivax multidrug resistance protein 1, putative 0.0011 0.0081 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0177 0.4216 0.5
Echinococcus multilocularis fmrfamide receptor 0.0009 0.0028 0.0068
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.0081 0.0191
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0009 0.0028 0.0068
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.0081 0.0191
Loa Loa (eye worm) hypothetical protein 0.0011 0.0081 0.0124
Echinococcus granulosus rhodopsin orphan GPCR 0.0009 0.0028 0.0068
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.0081 0.0191
Echinococcus multilocularis ATP binding cassette sub family B 0.0011 0.0078 0.0184
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0009 0.0028 0.0068
Echinococcus multilocularis neuropeptide receptor 0.0009 0.0028 0.0068
Echinococcus multilocularis fmrfamide receptor 0.0009 0.0028 0.0068
Entamoeba histolytica P-glycoprotein-1 0.0011 0.0081 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.0177 0.4216 1
Echinococcus granulosus neuropeptide Y receptor 0.0009 0.0028 0.0068
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0011 0.0081 0.0191
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0011 0.0081 0.0191
Echinococcus granulosus tm gpcr rhodopsin 0.0009 0.0028 0.0068
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0011 0.0081 0.0191
Echinococcus multilocularis g protein coupled receptor 0.0009 0.0028 0.0068
Entamoeba histolytica P-glyco protein 6, putative 0.0011 0.0081 0.5
Echinococcus multilocularis multidrug resistance protein 1 0.0011 0.0081 0.0191
Trichomonas vaginalis CMGC family protein kinase 0.0177 0.4216 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0009 0.0028 0.0068
Echinococcus granulosus tm gpcr rhodopsin 0.0009 0.0028 0.0068
Schistosoma mansoni serine/threonine protein kinase 0.0177 0.4216 0.42
Schistosoma mansoni multidrug resistance protein 0.0011 0.0081 0.0052
Echinococcus granulosus multidrug resistance protein 1 0.0011 0.0081 0.0191
Echinococcus granulosus rhodopsin orphan GPCR 0.0009 0.0028 0.0068
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0177 0.4216 0.5
Echinococcus granulosus dro:myosuppressin receptor 0.0009 0.0028 0.0068
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0009 0.0028 0.0068
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0011 0.0081 0.0191
Echinococcus granulosus G protein coupled receptor 139 0.0009 0.0028 0.0068
Echinococcus granulosus neuropeptide receptor A26 0.0009 0.0028 0.0068
Onchocerca volvulus 0.0011 0.0081 1
Echinococcus multilocularis neuropeptide receptor 0.0009 0.0028 0.0068
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0.0081 0.0191
Echinococcus multilocularis somatostatin receptor 0.0009 0.0028 0.0068
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0011 0.0081 0.0191
Schistosoma mansoni multidrug resistance protein 0.0011 0.0081 0.0052
Echinococcus multilocularis neuropeptide Y receptor 0.0009 0.0028 0.0068
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.0081 0.0191
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0009 0.0028 0.0068
Brugia malayi ABC transporter family protein 0.0011 0.0081 0.0124
Echinococcus granulosus g protein coupled receptor 0.0009 0.0028 0.0068
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.0081 0.0191
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0011 0.0081 0.0191
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0011 0.0081 0.0124
Plasmodium falciparum multidrug resistance protein 1 0.0011 0.0081 0.5
Echinococcus multilocularis G-protein coupled receptor, putative 0.0009 0.0028 0.0068
Echinococcus granulosus alpha 1A adrenergic receptor 0.0009 0.0028 0.0068

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = -8.7 Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells ChEMBL. 12643939
EC50 (functional) = -7.4 Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells ChEMBL. 12643939
EC50 (functional) = -7.2 Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells ChEMBL. 12643939
Log EC50 (functional) = 7.2 Agonism of recombinant human alpha-1D adrenergic receptor, expressed in rat 1 fibroblast cells ChEMBL. 12643939
Log EC50 (functional) = 7.4 Agonism of human alpha-1B adrenergic receptor, expressed in rat 1 fibroblast cells ChEMBL. 12643939
Log EC50 (functional) = 8.7 Agonism of human alpha-1A adrenergic receptor expressed in rat 1 fibroblast cells ChEMBL. 12643939
Max response (functional) = 91 % Maximal response assayed via calcium mobilization to the human alpha-1A adrenergic receptor compared the percent of the 40 mM phenylephrine response ChEMBL. 12643939
Max response (functional) = 91 % Maximal response assayed via calcium mobilization to the human alpha-1A adrenergic receptor compared the percent of the 40 mM phenylephrine response ChEMBL. 12643939
Max response (functional) = 93 % Maximal response assayed via calcium mobilization to human alpha-1B adrenergic receptor compared to percent of the 40 mM phenylephrine response. ChEMBL. 12643939
Max response (functional) = 93 % Maximal response assayed via calcium mobilization to human alpha-1B adrenergic receptor compared to percent of the 40 mM phenylephrine response. ChEMBL. 12643939
Max response (functional) = 116 % Maximal response via calcium mobilization towards Human Alpha-1D adrenergic receptor as percent rtelative to 40 mM phenylephrine ChEMBL. 12643939
Max response (functional) = 116 % Maximal response via calcium mobilization towards Human Alpha-1D adrenergic receptor as percent rtelative to 40 mM phenylephrine ChEMBL. 12643939

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

1 literature reference was collected for this gene.

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