Detailed information for compound 1446048

Basic information

Technical information
  • TDR Targets ID: 1446048
  • Name: 5-(hydroxymethyl)-2-(4-methylphenyl)-N-(3-phe nylpropyl)triazole-4-carboxamide
  • MW: 350.414 | Formula: C20H22N4O2
  • H donors: 2 H acceptors: 4 LogP: 3.34 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCc1nn(nc1C(=O)NCCCc1ccccc1)c1ccc(cc1)C
  • InChi: 1S/C20H22N4O2/c1-15-9-11-17(12-10-15)24-22-18(14-25)19(23-24)20(26)21-13-5-8-16-6-3-2-4-7-16/h2-4,6-7,9-12,25H,5,8,13-14H2,1H3,(H,21,26)
  • InChiKey: AFHZYZDBFPEOKP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-(hydroxymethyl)-2-(4-methylphenyl)-N-(3-phenylpropyl)-4-triazolecarboxamide
  • 5-methylol-2-(4-methylphenyl)-N-(3-phenylpropyl)triazole-4-carboxamide
  • 5-(hydroxymethyl)-2-(4-methylphenyl)-N-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
  • D217-0173
  • NCGC00116970-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain 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
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) alpha-tubulin 0.003 0.1137 0.0045
Trypanosoma brucei epsilon tubulin 0.003 0.1137 0.0082
Plasmodium vivax tubulin alpha chain, putative 0.003 0.1137 0.0082
Giardia lamblia Beta tubulin 0.0077 0.6059 1
Leishmania major beta tubulin 0.0077 0.6059 1
Trypanosoma cruzi epsilon tubulin, putative 0.003 0.1137 0.0082
Echinococcus granulosus tubulin subunit beta 0.0077 0.6059 1
Loa Loa (eye worm) BEN-1 protein 0.0077 0.6059 0.5574
Loa Loa (eye worm) hypothetical protein 0.003 0.1137 0.0045
Leishmania major alpha tubulin 0.003 0.1137 0.0082
Trypanosoma brucei epsilon tubulin 0.003 0.1137 0.0082
Schistosoma mansoni hypothetical protein 0.0036 0.1799 0.1307
Toxoplasma gondii beta tubulin 0.0077 0.6059 1
Leishmania major gamma-tubulin 0.003 0.1137 0.0082
Trypanosoma brucei beta tubulin 0.0077 0.6059 1
Brugia malayi hypothetical protein 0.003 0.1096 0.1096
Trypanosoma brucei beta tubulin 0.0077 0.6059 1
Echinococcus granulosus GPCR family 2 0.0036 0.1799 0.1345
Loa Loa (eye worm) hypothetical protein 0.0036 0.1799 0.0789
Echinococcus multilocularis Tubulin beta 2C chain 0.0077 0.6059 1
Loa Loa (eye worm) tubulin beta chain 0.0077 0.6059 0.5574
Leishmania major beta tubulin 0.0077 0.6059 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.3443 0.4552
Loa Loa (eye worm) latrophilin receptor protein 2 0.0036 0.1799 0.0789
Plasmodium falciparum alpha tubulin 2 0.003 0.1137 0.0082
Leishmania major beta tubulin 0.0077 0.6059 1
Leishmania major alpha tubulin 0.003 0.1137 0.0082
Brugia malayi Tubulin alpha chain 0.003 0.1137 0.1137
Schistosoma mansoni hypothetical protein 0.0036 0.1799 0.1307
Echinococcus multilocularis tubulin beta 1 chain 0.0077 0.6059 1
Trypanosoma brucei beta tubulin 0.0077 0.6059 1
Leishmania major beta tubulin 0.0077 0.6059 1
Echinococcus granulosus beta tubulin 0.0077 0.6059 1
Leishmania major beta tubulin 0.0077 0.6059 1
Echinococcus multilocularis tubulin, beta 4A class IVa 0.0077 0.6059 1
Leishmania major alpha tubulin 0.003 0.1137 0.0082
Plasmodium falciparum tubulin beta chain 0.0077 0.6059 1
Echinococcus granulosus Tubulin beta 2C chain 0.0077 0.6059 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0077 0.6059 1
Loa Loa (eye worm) tubulin alpha chain 0.003 0.1137 0.0045
Trypanosoma brucei beta tubulin 0.003 0.1137 0.0082
Toxoplasma gondii alpha tubulin TUBA1 0.003 0.1137 0.0082
Echinococcus multilocularis beta tubulin 0.0077 0.6059 1
Echinococcus granulosus Tubulin beta 2C chain 0.0077 0.6059 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0115 1 1
Leishmania major beta tubulin 0.0077 0.6059 1
Schistosoma mansoni tubulin subunit beta 0.0077 0.6059 0.9714
Leishmania major epsilon tubulin, putative 0.003 0.1137 0.0082
Echinococcus multilocularis beta tubulin 0.0077 0.6059 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0036 0.1799 0.1345
Brugia malayi Tubulin gamma chain 0.003 0.1137 0.1137
Loa Loa (eye worm) alpha-tubulin 0.003 0.1137 0.0045
Plasmodium vivax tubulin alpha chain, putative 0.003 0.1137 0.0082
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.3443 0.2636
Trypanosoma cruzi alpha tubulin, putative 0.003 0.1137 0.0082
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.3443 0.4686
Trichomonas vaginalis tubulin alpha chain, putative 0.0077 0.6059 1
Trypanosoma brucei epsilon tubulin 0.003 0.1137 0.0082
Trypanosoma cruzi tubulin gamma chain 0.003 0.1137 0.0082
Brugia malayi Tubulin alpha-2 chain 0.003 0.1137 0.1137
Leishmania major alpha tubulin 0.003 0.1137 0.0082
Leishmania major alpha tubulin 0.003 0.1137 0.0082
Trypanosoma brucei alpha tubulin 0.003 0.1137 0.0082
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.3443 0.3443
Entamoeba histolytica tubulin family protein 0.0077 0.6059 1
Leishmania major alpha tubulin 0.003 0.1137 0.0082
Leishmania major beta tubulin 0.0077 0.6059 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0036 0.1799 0.1345
Schistosoma mansoni tubulin subunit beta 0.0077 0.6059 0.9714
Echinococcus granulosus beta tubulin 0.0077 0.6059 1
Leishmania major beta tubulin 0.0077 0.6059 1
Brugia malayi alpha-tubulin 0.003 0.1137 0.1137
Trichomonas vaginalis tubulin gamma chain, putative 0.0077 0.6059 1
Leishmania major beta tubulin 0.0077 0.6059 1
Trypanosoma brucei alpha tubulin 0.003 0.1137 0.0082
Brugia malayi beta-tubulin, identical 0.0077 0.6059 0.6059
Echinococcus granulosus Tubulin beta 2C chain 0.0077 0.6059 1
Brugia malayi tubulin alpha-2 chain 0.003 0.1137 0.1137
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0115 1 1
Plasmodium vivax tubulin beta chain, putative 0.0077 0.6059 1
Schistosoma mansoni tubulin subunit beta 0.0077 0.6059 0.9714
Trypanosoma cruzi epsilon tubulin, putative 0.003 0.1137 0.0082
Brugia malayi tubulin alpha chain - mouse 0.003 0.1137 0.1137
Brugia malayi Latrophilin receptor protein 2 0.0036 0.1799 0.1799
Trichomonas vaginalis tubulin, putative 0.0077 0.6059 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0077 0.6059 1
Echinococcus multilocularis GPCR, family 2 0.0036 0.1799 0.1345
Giardia lamblia Beta tubulin 0.0077 0.6059 1
Brugia malayi Tubulin beta-1 chain 0.0077 0.6059 0.6059
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.3443 0.4552
Leishmania major beta tubulin 0.0077 0.6059 1
Trypanosoma brucei alpha tubulin 0.003 0.1137 0.0082
Leishmania major alpha tubulin 0.003 0.1137 0.0082
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.3443 0.4686
Toxoplasma gondii beta-1 tubulin, putative 0.0077 0.6059 1
Loa Loa (eye worm) tubulin beta-1 chain 0.0077 0.6059 0.5574
Plasmodium falciparum tubulin gamma chain 0.003 0.1137 0.0082
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0036 0.1799 0.1345
Echinococcus granulosus Tubulin beta 2C chain 0.0077 0.6059 1
Leishmania major beta tubulin 0.0077 0.6059 1
Leishmania major alpha tubulin 0.003 0.1137 0.0082
Echinococcus granulosus tubulin beta 4A class IVa 0.0077 0.6059 1
Leishmania major beta tubulin 0.0077 0.6059 1
Leishmania major alpha tubulin 0.003 0.1137 0.0082
Toxoplasma gondii beta-tubulin, putative 0.0077 0.6059 1
Echinococcus multilocularis Tubulin beta 2C chain 0.0077 0.6059 1
Loa Loa (eye worm) hypothetical protein 0.0078 0.6204 0.5737
Schistosoma mansoni hypothetical protein 0.0036 0.1799 0.1307
Loa Loa (eye worm) tubulin beta-2A chain 0.0077 0.6059 0.5574
Plasmodium falciparum tubulin epsilon chain, putative 0.003 0.1137 0.0082
Loa Loa (eye worm) tubulin alpha-2 chain 0.003 0.1137 0.0045
Loa Loa (eye worm) hypothetical protein 0.0115 1 1
Leishmania major beta tubulin 0.0077 0.6059 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.3443 0.4686
Plasmodium vivax tubulin gamma chain, putative 0.003 0.1137 0.0082
Leishmania major alpha tubulin 0.003 0.1137 0.0082
Trichomonas vaginalis tubulin epsilon chain, putative 0.0077 0.6059 1
Toxoplasma gondii alpha-tubulin I, putative 0.003 0.1137 0.0082
Echinococcus granulosus tubulin beta 1 chain 0.0077 0.6059 1
Echinococcus multilocularis tubulin subunit beta 0.0077 0.6059 1
Trichomonas vaginalis tubulin beta chain, putative 0.0077 0.6059 1
Leishmania major alpha tubulin 0.003 0.1137 0.0082
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0036 0.1799 0.1345
Leishmania major beta tubulin 0.0077 0.6059 1
Loa Loa (eye worm) beta-tubulin 0.0077 0.6059 0.5574
Brugia malayi latrophilin 2 splice variant baaae 0.0078 0.6204 0.6204
Trypanosoma cruzi beta tubulin, putative 0.0077 0.6059 1
Loa Loa (eye worm) tubulin alpha chain 0.003 0.1137 0.0045
Loa Loa (eye worm) tubulin gamma chain 0.003 0.1137 0.0045
Trypanosoma brucei tubulin gamma chain 0.003 0.1137 0.0082
Giardia lamblia Beta tubulin 0.0077 0.6059 1
Trypanosoma brucei alpha tubulin 0.003 0.1137 0.0082
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.3443 0.4686
Schistosoma mansoni hypothetical protein 0.0036 0.1799 0.1307
Trichomonas vaginalis tubulin epsilon chain, putative 0.0077 0.6059 1
Loa Loa (eye worm) BEN-1 protein 0.0077 0.6059 0.5574
Schistosoma mansoni tubulin subunit beta 0.0077 0.6059 0.9714
Echinococcus multilocularis Tubulin beta 2C chain 0.0077 0.6059 1
Schistosoma mansoni hypothetical protein 0.0078 0.6204 1
Trypanosoma brucei beta tubulin 0.0077 0.6059 1
Schistosoma mansoni tubulin subunit beta 0.0077 0.6059 0.9714
Plasmodium falciparum alpha tubulin 1 0.003 0.1137 0.0082
Entamoeba histolytica tubulin family protein 0.0077 0.6059 1
Plasmodium vivax tubulin epsilon chain, putative 0.003 0.1137 0.0082
Toxoplasma gondii tubulin/FtsZ family, GTPase domain-containing protein 0.003 0.1137 0.0082
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.3443 0.4552
Echinococcus granulosus Tubulin beta 2C chain 0.0077 0.6059 1
Leishmania major beta tubulin 0.0077 0.6059 1
Brugia malayi Tubulin alpha-2 chain 0.003 0.1137 0.1137
Schistosoma mansoni tubulin subunit beta 0.0077 0.6059 0.9714
Loa Loa (eye worm) tubulin beta-4 chain 0.0077 0.6059 0.5574
Leishmania major beta tubulin 0.0077 0.6059 1
Leishmania major beta tubulin 0.0077 0.6059 1
Leishmania major beta tubulin 0.0077 0.6059 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0036 0.1799 0.1799
Leishmania major alpha tubulin 0.003 0.1137 0.0082

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 79.4328 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
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

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

No literature references available for this target.

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