Detailed information for compound 1888411

Basic information

Technical information
  • TDR Targets ID: 1888411
  • Name: 2-(2-methylphenoxy)-N-(4-phenylbutan-2-yliden eamino)acetamide
  • MW: 310.39 | Formula: C19H22N2O2
  • H donors: 1 H acceptors: 1 LogP: 3.69 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(COc1ccccc1C)N/N=C(/CCc1ccccc1)\C
  • InChi: 1S/C19H22N2O2/c1-15-8-6-7-11-18(15)23-14-19(22)21-20-16(2)12-13-17-9-4-3-5-10-17/h3-11H,12-14H2,1-2H3,(H,21,22)/b20-16+
  • InChiKey: BJVVFSIQHVKTMZ-CAPFRKAQSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(2-methylphenoxy)-N-[(1-methyl-3-phenyl-propylidene)amino]acetamide
  • 2-(2-methylphenoxy)-N-[(1-methyl-3-phenylpropylidene)amino]acetamide
  • 2-(2-methylphenoxy)-N-(4-phenylbutan-2-ylideneamino)ethanamide
  • MLS000517041
  • SMR000343201
  • T0517-3988

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) cysteine protease 0.0053 0.1828 0.1323
Echinococcus multilocularis cathepsin L cysteine protease 0.0053 0.1828 0.1828
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.3441 0.5
Brugia malayi Cathepsin L-like precursor 0.0037 0.0582 0.0582
Onchocerca volvulus 0.0053 0.1828 1
Trypanosoma cruzi cysteine peptidase, putative 0.0053 0.1828 0.1828
Echinococcus multilocularis cathepsin b 0.0157 1 1
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.3441 0.3441
Echinococcus multilocularis cathepsin L cysteine protease 0.0053 0.1828 0.1828
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0053 0.1828 0.1323
Plasmodium vivax vivapain-2 0.0053 0.1828 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0053 0.1828 1
Brugia malayi Cathepsin L-like precursor 0.0053 0.1828 0.1828
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.1828 0.8189
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1828 0.8189
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.3441 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1828 0.8189
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1828 0.8189
Plasmodium vivax vivapain-2 0.0053 0.1828 1
Loa Loa (eye worm) ctsf protein 0.0053 0.1828 0.1323
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0053 0.1828 0.8189
Giardia lamblia Cathepsin B precursor 0.0058 0.2232 0.5
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0157 1 1
Echinococcus granulosus cathepsin b 0.0157 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0037 0.0582 0.2606
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1828 0.8189
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1828 0.8189
Trypanosoma cruzi cysteine peptidase, putative 0.0053 0.1828 0.1828
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.3441 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.3441 0.5
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.3441 0.3441
Brugia malayi Cathepsin L-like precursor 0.0053 0.1828 0.1828
Trypanosoma brucei cysteine peptidase C (CPC) 0.0058 0.2232 1
Trypanosoma cruzi cysteine peptidase, putative 0.0053 0.1828 0.1828
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1828 0.8189
Onchocerca volvulus 0.0053 0.1828 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.0053 0.1828 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1828 0.8189
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0058 0.2232 0.2232
Echinococcus granulosus cathepsin l1 0.0037 0.0582 0.0582
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0157 1 1
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.0058 0.2232 0.2506
Loa Loa (eye worm) hypothetical protein 0.0157 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0037 0.0582 0.0582
Trypanosoma cruzi cysteine peptidase, putative 0.0053 0.1828 0.1828
Brugia malayi Cathepsin L-like precursor 0.0053 0.1828 0.1828
Loa Loa (eye worm) fibroinase 0.0053 0.1828 0.1323
Loa Loa (eye worm) cathepsin B 0.0058 0.2232 0.1752
Toxoplasma gondii cathepsin B 0.0058 0.2232 0.2506
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.3441 1
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.0157 1 1
Onchocerca volvulus Cathepsin L homolog 0.0053 0.1828 1
Echinococcus multilocularis cysteine protease 0.0053 0.1828 0.1828
Echinococcus granulosus cathepsin l cysteine peptidase 0.0053 0.1828 0.1828
Brugia malayi Cathepsin L-like precursor 0.0053 0.1828 0.1828
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0053 0.1828 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.1828 0.8189
Onchocerca volvulus Cathepsin F homolog 0.0053 0.1828 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0053 0.1828 0.8189
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.3441 0.3441
Entamoeba histolytica cysteine proteinase, putative 0.0037 0.0582 0.3182
Brugia malayi Cathepsin L-like precursor 0.0037 0.0582 0.0582
Onchocerca volvulus 0.0053 0.1828 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0053 0.1828 0.1828
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0053 0.1828 0.8189
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0037 0.0582 0.0582
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.1828 0.8189
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1828 0.8189
Entamoeba histolytica cysteine proteinase, putative 0.0053 0.1828 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0053 0.1828 0.8189
Onchocerca volvulus 0.0053 0.1828 1
Entamoeba histolytica cysteine protease, putative 0.0053 0.1828 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.3441 0.3441
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.0157 1 1
Giardia lamblia Cathepsin B precursor 0.0058 0.2232 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0053 0.1828 0.8189
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.1828 0.8189
Giardia lamblia Cathepsin B precursor 0.0058 0.2232 0.5
Brugia malayi Cathepsin L-like precursor 0.0053 0.1828 0.1828
Onchocerca volvulus 0.0053 0.1828 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0037 0.0582 0.2606
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.1828 0.8189
Brugia malayi Cathepsin L-like cysteine proteinase 0.0037 0.0582 0.0582
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.0058 0.2232 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1828 0.8189
Brugia malayi Papain family cysteine protease containing protein 0.0053 0.1828 0.1828
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0053 0.1828 0.8189
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1828 0.8189
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0058 0.2232 0.2232
Onchocerca volvulus Cathepsin L homolog 0.0053 0.1828 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0053 0.1828 0.8189
Echinococcus granulosus cathepsin L cysteine proteinase 0.0053 0.1828 0.1828
Onchocerca volvulus 0.0053 0.1828 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.1828 0.8189
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0053 0.1828 0.1828
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.1828 0.8189
Brugia malayi Cathepsin L-like precursor 0.0053 0.1828 0.1828
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1828 0.8189
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0053 0.1828 0.8189
Echinococcus granulosus cathepsin l1 0.0053 0.1828 0.1828
Brugia malayi cathepsin L-like precursor 0.0037 0.0582 0.0582
Echinococcus multilocularis cysteine protease 0.0053 0.1828 0.1828
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0053 0.1828 0.8189
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1828 0.8189
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.1828 0.8189
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1828 0.8189
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0053 0.1828 0.8189
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.3441 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0053 0.1828 0.8189
Echinococcus multilocularis cathepsin b 0.0157 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0053 0.1828 0.1828
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.0157 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.1828 0.8189
Entamoeba histolytica cysteine proteinase, putative 0.0053 0.1828 1
Schistosoma mansoni cathepsin F (C01 family) 0.0053 0.1828 0.1828
Echinococcus granulosus cathepsin b 0.0157 1 1
Onchocerca volvulus 0.0053 0.1828 1
Trypanosoma cruzi cruzipain precursor, putative 0.0053 0.1828 0.1828
Loa Loa (eye worm) hypothetical protein 0.0053 0.1828 0.1323
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0053 0.1828 0.1323
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0053 0.1828 0.8189
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.1828 0.8189
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0053 0.1828 0.8189

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 7.9433 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) 18.526 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 (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (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
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

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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