Detailed information for compound 1457022

Basic information

Technical information
  • TDR Targets ID: 1457022
  • Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dime thyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methylt hiourea
  • MW: 439.57 | Formula: C24H29N3O3S
  • H donors: 2 H acceptors: 2 LogP: 4.52 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=S)N(Cc1cc2c(C)cc(cc2nc1O)C)CCc1ccc(c(c1)OC)OC
  • InChi: 1S/C24H29N3O3S/c1-15-10-16(2)19-13-18(23(28)26-20(19)11-15)14-27(24(31)25-3)9-8-17-6-7-21(29-4)22(12-17)30-5/h6-7,10-13H,8-9,14H2,1-5H3,(H,25,31)(H,26,28)
  • InChiKey: PUMAZULXMANVGK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(5,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-methyl-thiourea
  • 1-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-keto-5,7-dimethyl-1H-quinolin-3-yl)methyl]-3-methyl-thiourea
  • ASN 04757089
  • 1-[2-(3,4-Dimethoxy-phenyl)-ethyl]-1-(5,7-dimethyl-2-oxo-1,2-dihydro-quinolin-3-ylmethyl)-3-methyl-thiourea
  • MLS000548348
  • SMR000170991

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
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
Brugia malayi cell division control protein 2 homolog 0.0238 0.5108 0.5092
Onchocerca volvulus Huntingtin homolog 0.0148 0.2851 0.2827
Onchocerca volvulus 0.0286 0.6329 0.6316
Plasmodium falciparum protein kinase 5 0.0238 0.5108 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.5454 0.5439
Trypanosoma cruzi cdc2-related kinase 1 0.0238 0.5108 0.5
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0238 0.5108 0.5108
Schistosoma mansoni serine/threonine protein kinase 0.0432 1 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0238 0.5108 0.5092
Trypanosoma brucei cdc2-related kinase 3 0.0238 0.5108 0.5
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0238 0.5108 0.5092
Trypanosoma cruzi cdc2-related kinase 1 0.0238 0.5108 0.5
Echinococcus multilocularis CDC7 cell division cycle 7 0.0432 1 1
Loa Loa (eye worm) hypothetical protein 0.0232 0.4958 0.4941
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0033 0.0033
Leishmania major cell division related protein kinase 2,cdc2-related kinase 0.0238 0.5108 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0238 0.5108 0.5092
Echinococcus multilocularis cyclin dependent kinase 0.0238 0.5108 0.5092
Onchocerca volvulus Huntingtin homolog 0.0148 0.2851 0.2827
Trypanosoma cruzi cdc2-related kinase 3 0.0238 0.5108 0.5
Echinococcus multilocularis cyclin dependent kinase 1 0.0238 0.5108 0.5092
Echinococcus multilocularis cyclin dependent kinase 5 0.0238 0.5108 0.5092
Echinococcus granulosus cyclin dependent kinase 1 0.0238 0.5108 0.5108
Echinococcus granulosus CDC7 cell division cycle 7 0.0432 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0238 0.5108 0.5092
Brugia malayi Protein kinase domain containing protein 0.0238 0.5108 0.5092
Trypanosoma cruzi cdc2-related kinase 3 0.0238 0.5108 0.5
Trypanosoma brucei cdc2-related kinase 1 0.0238 0.5108 0.5
Plasmodium vivax protein kinase Crk2 0.0238 0.5108 1
Trichomonas vaginalis CMGC family protein kinase 0.0432 1 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.2851 0.2827
Toxoplasma gondii cell-cycle-associated protein kinase CDK, putative 0.0238 0.5108 1
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0238 0.5108 0.5092
Loa Loa (eye worm) hypothetical protein 0.0148 0.2851 0.2827
Trichomonas vaginalis set domain proteins, putative 0.0286 0.6329 0.2494
Echinococcus multilocularis cyclin dependent kinase 1 0.0238 0.5108 0.5092
Brugia malayi hypothetical protein 0.0148 0.2851 0.2827
Echinococcus granulosus cyclin dependent kinase 5 0.0238 0.5108 0.5108
Trichomonas vaginalis CMGC family protein kinase 0.0432 1 1
Leishmania major cell division protein kinase 2,cdc2-related kinase 0.0238 0.5108 0.5
Echinococcus granulosus cyclin dependent kinase 0.0238 0.5108 0.5108
Entamoeba histolytica cell division protein kinase 2, putative 0.0238 0.5108 0.5
Brugia malayi Pre-SET motif family protein 0.0251 0.5454 0.5439
Onchocerca volvulus 0.0432 1 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0238 0.5108 0.5
Giardia lamblia Kinase, CDC7 0.0432 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0432 1 1
Onchocerca volvulus 0.0432 1 1
Loa Loa (eye worm) CDC7 protein kinase 0.0432 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.8913 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 1.3115 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) 2.8184 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 11.6891 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 (functional) 20.5962 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) 79.4328 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.

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