Detailed information for compound 1386732

Basic information

Technical information
  • TDR Targets ID: 1386732
  • Name: 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[[(2,4 -dimethylphenyl)amino]methyl]-4-ethyl-1,2,4-t riazol-3-yl]sulfanyl]ethanone
  • MW: 435.585 | Formula: C24H29N5OS
  • H donors: 1 H acceptors: 3 LogP: 4.29 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCn1c(SCC(=O)N2CCCc3c2cccc3)nnc1CNc1ccc(cc1C)C
  • InChi: 1S/C24H29N5OS/c1-4-28-22(15-25-20-12-11-17(2)14-18(20)3)26-27-24(28)31-16-23(30)29-13-7-9-19-8-5-6-10-21(19)29/h5-6,8,10-12,14,25H,4,7,9,13,15-16H2,1-3H3
  • InChiKey: WKFABOAGIPBQAF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[5-[[(2,4-dimethylphenyl)amino]methyl]-4-ethyl-1,2,4-triazol-3-yl]thio]ethanone
  • Oprea1_758642
  • Oprea1_059941
  • ZINC00898962
  • ASN 02137350
  • 1-(3,4-Dihydro-2H-quinolin-1-yl)-2-{5-[(2,4-dimethyl-phenylamino)-methyl]-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl}-ethanone
  • MLS000073292
  • SMR000001633

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
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
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum Aldehyde dehydrogenase X, 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
Mycobacterium ulcerans aldehyde dehydrogenase 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
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Neospora caninum hypothetical protein 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative 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
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor 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 multilocularis aldehyde dehydrogenase, mitochondrial 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 infantum aldehyde dehydrogenase, mitochondrial precursor 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
Schistosoma mansoni 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
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Candida albicans Mitochondrial aldehyde dehydrogenase 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
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Toxoplasma gondii 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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
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) CMGC/CDK/CDK5 protein kinase 0.0044 0.15 0.15
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.0186 1 1
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.3259 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0044 0.15 0.15
Brugia malayi Muscleblind-like protein 0.018 0.9687 0.9687
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.2471 0.2471
Echinococcus granulosus muscleblind protein 0.018 0.9687 1
Echinococcus granulosus cyclin dependent kinase 5 0.0044 0.15 0.1548
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0044 0.15 0.15
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.3259 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.2471 0.2471
Trichomonas vaginalis CMGC family protein kinase 0.0044 0.15 0.5
Echinococcus multilocularis cyclin dependent kinase 1 0.0044 0.15 0.1548
Trypanosoma brucei cdc2-related kinase 3 0.0044 0.15 0.5
Brugia malayi cell division control protein 2 homolog 0.0044 0.15 0.15
Echinococcus multilocularis cyclin dependent kinase 1 0.0044 0.15 0.1548
Plasmodium falciparum protein kinase 5 0.0044 0.15 0.5
Entamoeba histolytica cell division protein kinase 2, putative 0.0044 0.15 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.3259 0.5
Brugia malayi Protein kinase domain containing protein 0.0044 0.15 0.15
Loa Loa (eye worm) hypothetical protein 0.006 0.2471 0.2471
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.3259 1
Echinococcus multilocularis muscleblind protein 0.018 0.9687 1
Loa Loa (eye worm) hypothetical protein 0.018 0.9687 0.9687
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.017 0.9051 0.9343
Trypanosoma brucei cdc2-related kinase 1 0.0044 0.15 0.5
Echinococcus multilocularis muscleblind protein 1 0.018 0.9687 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.2471 0.2471
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.3259 1
Echinococcus granulosus cyclin dependent kinase 0.0044 0.15 0.1548
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.3259 0.3364
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0044 0.15 0.1548
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.3259 1
Echinococcus granulosus cyclin dependent kinase 1 0.0044 0.15 0.1548
Trichomonas vaginalis CMGC family protein kinase 0.0044 0.15 0.5
Trypanosoma cruzi cdc2-related kinase 3 0.0044 0.15 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.3259 0.3364
Schistosoma mansoni serine/threonine protein kinase 0.0044 0.15 0.4601
Trypanosoma cruzi cdc2-related kinase 1 0.0044 0.15 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.3259 0.5
Entamoeba histolytica cell division protein kinase 2, putative 0.0044 0.15 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1327 0.1327
Echinococcus multilocularis cyclin dependent kinase 5 0.0044 0.15 0.1548
Schistosoma mansoni hypothetical protein 0.0041 0.1327 0.4073
Giardia lamblia Kinase, CMGC CDK 0.0044 0.15 0.5
Trypanosoma cruzi cdc2-related kinase 1 0.0044 0.15 0.5
Plasmodium vivax protein kinase Crk2 0.0044 0.15 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.9687 0.9687
Loa Loa (eye worm) hypothetical protein 0.0043 0.1453 0.1453
Echinococcus multilocularis cyclin dependent kinase 0.0044 0.15 0.1548
Giardia lamblia Kinase, CMGC CDK 0.0044 0.15 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0044 0.15 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0044 0.15 0.4601
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.3259 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.1327 0.1327
Trypanosoma cruzi cdc2-related kinase 3 0.0044 0.15 0.5
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.017 0.9051 0.9343

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) 0.7943 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 7.0795 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) 7.9433 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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.

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