Detailed information for compound 1451914
Basic information
Technical information
- TDR Targets ID: 1451914
- Name: 1-[2-(2,5-dimethylphenoxy)ethyl]imidazole
- MW: 216.279 | Formula: C13H16N2O
-
H donors: 0
H acceptors: 1
LogP: 2.34
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: Cc1ccc(c(c1)OCCn1cncc1)C
- InChi: 1S/C13H16N2O/c1-11-3-4-12(2)13(9-11)16-8-7-15-6-5-14-10-15/h3-6,9-10H,7-8H2,1-2H3
- InChiKey: KNUNBYRXGBIQHS-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- SMR000496504
- ZINC00431552
- 1-[2-(2,5-dimethylphenoxy)ethyl]-1H-imidazole
- MLS000974607
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Trypanosoma brucei | phosphoglycerate kinase | Starlite/ChEMBL | No references |
| Homo sapiens | polymerase (DNA directed), beta | Starlite/ChEMBL | No references |
| Homo sapiens | CTD (carboxy-terminal domain, RNA polymerase II, polypeptide A) small phosphatase 1 | Starlite/ChEMBL | No references |
| Trypanosoma brucei gambiense | phosphoglycerate kinase, putative | No references | |
| Homo sapiens | tyrosyl-DNA phosphodiesterase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Homo sapiens | K(lysine) acetyltransferase 2A | Starlite/ChEMBL | No references |
| Homo sapiens | geminin, DNA replication inhibitor | Starlite/ChEMBL | No references |
| Homo sapiens | GNAS complex locus | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Trypanosoma brucei | TFIIF-stimulated CTD phosphatase, putative | CTD (carboxy-terminal domain, RNA polymerase II, polypeptide A) small phosphatase 1 | 260 aa | 263 aa | 27.0 % |
| Schistosoma mansoni | GTP-binding protein alpha subunit gna | GNAS complex locus | 394 aa | 450 aa | 28.7 % |
| Brugia malayi | Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X | geminin, DNA replication inhibitor | 209 aa | 176 aa | 27.8 % |
| Trypanosoma cruzi | mitochondrial DNA polymerase beta-PAK, putative | polymerase (DNA directed), beta | 335 aa | 303 aa | 32.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Mycobacterium ulcerans | phosphoglycerate kinase | 0.0206 | 0.5003 | 1 |
| Plasmodium falciparum | phosphoglycerate kinase | 0.0206 | 0.5003 | 1 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0103 | 0.1794 | 0.3518 |
| Trypanosoma cruzi | PAS-domain containing phosphoglycerate kinase, putative | 0.0075 | 0.092 | 0.0771 |
| Trypanosoma cruzi | 3-phosphoglycerate kinase, glycosomal | 0.0075 | 0.092 | 0.0771 |
| Trypanosoma cruzi | PAS-domain containing phosphoglycerate kinase, putative | 0.0075 | 0.092 | 0.0771 |
| Trypanosoma cruzi | phosphoglycerate kinase, putative | 0.0206 | 0.5003 | 0.4921 |
| Loa Loa (eye worm) | acetyltransferase | 0.0175 | 0.4046 | 0.8066 |
| Trypanosoma brucei | phosphoglycerate kinase, putative | 0.0075 | 0.092 | 0.0771 |
| Trypanosoma cruzi | phosphoglycerate kinase, putative | 0.0075 | 0.092 | 0.0771 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.4975 | 0.9943 |
| Brugia malayi | Phosphoglycerate kinase | 0.0075 | 0.092 | 0.1752 |
| Trypanosoma cruzi | mitochondrial DNA polymerase beta-PAK, putative | 0.0062 | 0.0513 | 0.0358 |
| Treponema pallidum | phosphoglycerate kinase | 0.0206 | 0.5003 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0205 | 0.4975 | 0.9943 |
| Wolbachia endosymbiont of Brugia malayi | phosphoglycerate kinase | 0.0206 | 0.5003 | 0.5 |
| Trypanosoma cruzi | tyrosyl-DNA Phosphodiesterase (Tdp1), putative | 0.008 | 0.1054 | 0.0907 |
| Echinococcus granulosus | cadherin EGF LAG seven pass G type receptor | 0.0048 | 0.0052 | 0.0105 |
| Brugia malayi | acetyltransferase, GNAT family protein | 0.0175 | 0.4046 | 0.8066 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.0134 | 0.2765 | 0.548 |
| Trypanosoma brucei | tyrosyl-DNA Phosphodiesterase (Tdp1), putative | 0.008 | 0.1054 | 0.0907 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0134 | 0.2765 | 0.548 |
| Entamoeba histolytica | tyrosyl-DNA phosphodiesterase, putative | 0.008 | 0.1054 | 0.2055 |
| Trichomonas vaginalis | phosphoglycerate kinase, putative | 0.0206 | 0.5003 | 1 |
| Echinococcus granulosus | tar DNA binding protein | 0.0134 | 0.2765 | 0.5527 |
| Leishmania major | tyrosyl-DNA phosphodiesterase 1 | 0.008 | 0.1054 | 0.0148 |
| Trypanosoma cruzi | tyrosyl-DNA Phosphodiesterase (Tdp1), putative | 0.008 | 0.1054 | 0.0907 |
| Toxoplasma gondii | phosphoglycerate kinase PGKI | 0.0206 | 0.5003 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0151 | 0.3295 | 0.6549 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0134 | 0.2765 | 0.5527 |
| Echinococcus granulosus | histone acetyltransferase KAT2B | 0.017 | 0.3892 | 0.7779 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.0285 | 0.0571 |
| Loa Loa (eye worm) | hypothetical protein | 0.0206 | 0.5003 | 1 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.0285 | 0.0471 |
| Toxoplasma gondii | hypothetical protein | 0.0059 | 0.0398 | 0.0477 |
| Schistosoma mansoni | tyrosyl-DNA phosphodiesterase | 0.008 | 0.1054 | 0.2023 |
| Echinococcus multilocularis | phosphoglycerate kinase 1 | 0.0206 | 0.5003 | 1 |
| Loa Loa (eye worm) | RNA binding protein | 0.0134 | 0.2765 | 0.548 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0285 | 0.0471 |
| Leishmania major | phosphoglycerate kinase C, glycosomal | 0.0206 | 0.5003 | 0.4497 |
| Trichomonas vaginalis | phosphoglycerate kinase, putative | 0.0206 | 0.5003 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0134 | 0.2765 | 0.548 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0134 | 0.2765 | 0.548 |
| Echinococcus multilocularis | tyrosyl DNA phosphodiesterase 1 | 0.008 | 0.1054 | 0.2106 |
| Brugia malayi | TAR-binding protein | 0.0134 | 0.2765 | 0.548 |
| Schistosoma mansoni | hypothetical protein | 0.0103 | 0.1794 | 0.3518 |
| Echinococcus multilocularis | gcn5proteinral control of amino acid synthesis | 0.0175 | 0.4046 | 0.8087 |
| Trypanosoma brucei | phosphoglycerate kinase | 0.0075 | 0.092 | 0.0771 |
| Schistosoma mansoni | phosphoglycerate kinase | 0.0206 | 0.5003 | 1 |
| Echinococcus granulosus | GPCR family 2 | 0.0048 | 0.0052 | 0.0105 |
| Echinococcus granulosus | geminin | 0.0205 | 0.4975 | 0.9944 |
| Trypanosoma cruzi | phosphoglycerate kinase, putative | 0.0206 | 0.5003 | 0.4921 |
| Echinococcus granulosus | diuretic hormone 44 receptor GPRdih2 | 0.0048 | 0.0052 | 0.0105 |
| Trypanosoma cruzi | mitochondrial DNA polymerase beta, putative | 0.0365 | 1 | 1 |
| Echinococcus multilocularis | GPCR, family 2 | 0.0048 | 0.0052 | 0.0105 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0134 | 0.2765 | 0.548 |
| Trypanosoma brucei | mitochondrial DNA polymerase beta | 0.0365 | 1 | 1 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.0285 | 0.0471 |
| Echinococcus multilocularis | cadherin EGF LAG seven pass G type receptor | 0.0048 | 0.0052 | 0.0105 |
| Chlamydia trachomatis | phosphoglycerate kinase | 0.0206 | 0.5003 | 0.5 |
| Toxoplasma gondii | phosphoglycerate kinase PGKII | 0.0206 | 0.5003 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0151 | 0.3295 | 0.6549 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0285 | 0.0471 |
| Trypanosoma cruzi | mitochondrial DNA polymerase beta-PAK, putative | 0.0173 | 0.397 | 0.3871 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.0285 | 0.0571 |
| Echinococcus granulosus | tyrosyl DNA phosphodiesterase 1 | 0.008 | 0.1054 | 0.2106 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0134 | 0.2765 | 0.548 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0151 | 0.3295 | 0.6549 |
| Trypanosoma brucei | mitochondrial DNA polymerase beta-PAK | 0.0173 | 0.397 | 0.3871 |
| Echinococcus multilocularis | diuretic hormone 44 receptor GPRdih2 | 0.0048 | 0.0052 | 0.0105 |
| Trypanosoma brucei | phosphoglycerate kinase | 0.0206 | 0.5003 | 0.4921 |
| Mycobacterium tuberculosis | Probable phosphoglycerate kinase Pgk | 0.0206 | 0.5003 | 1 |
| Brugia malayi | RNA binding protein | 0.0134 | 0.2765 | 0.548 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.0285 | 0.0571 |
| Trypanosoma cruzi | phosphoglycerate kinase, putative | 0.0075 | 0.092 | 0.0771 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0134 | 0.2765 | 0.548 |
| Brugia malayi | Phosphoglycerate kinase | 0.0206 | 0.5003 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0151 | 0.3295 | 0.6549 |
| Plasmodium vivax | phosphoglycerate kinase, putative | 0.0206 | 0.5003 | 1 |
| Giardia lamblia | Phosphoglycerate kinase | 0.0206 | 0.5003 | 1 |
| Entamoeba histolytica | phosphoglycerate kinase, putative | 0.0206 | 0.5003 | 1 |
| Schistosoma mansoni | gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 | 0.0175 | 0.4046 | 0.8066 |
| Echinococcus multilocularis | geminin | 0.0205 | 0.4975 | 0.9944 |
| Mycobacterium leprae | Probable phosphoglycerate kinase Pgk | 0.0206 | 0.5003 | 0.5 |
| Echinococcus granulosus | histone acetyltransferase KAT2B | 0.0051 | 0.0167 | 0.0334 |
| Trypanosoma cruzi | mitochondrial DNA polymerase beta, putative | 0.0365 | 1 | 1 |
| Brugia malayi | Tyrosyl-DNA phosphodiesterase family protein | 0.008 | 0.1054 | 0.2023 |
| Loa Loa (eye worm) | hypothetical protein | 0.0103 | 0.1794 | 0.3518 |
| Schistosoma mansoni | phosphoglycerate kinase | 0.0206 | 0.5003 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0285 | 0.0471 |
| Leishmania major | mitochondrial DNA polymerase beta-PAK, putative | 0.0173 | 0.397 | 0.3359 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0134 | 0.2765 | 0.548 |
| Echinococcus granulosus | phosphoglycerate kinase 1 | 0.0206 | 0.5003 | 1 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.0285 | 0.0571 |
| Leishmania major | phosphoglycerate kinase B, cytosolic | 0.0206 | 0.5003 | 0.4497 |
| Trypanosoma brucei | phosphoglycerate kinase | 0.0206 | 0.5003 | 0.4921 |
| Loa Loa (eye worm) | tyrosyl-DNA phosphodiesterase | 0.008 | 0.1054 | 0.2023 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 5.062 uM | PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase using a colorimetric assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493091, AID493120] | ChEMBL. | No reference |
| Potency (functional) | 1.8888 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 4.1475 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) | 6.3096 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] | ChEMBL. | No reference |
| Potency (functional) | = 10 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 10 uM | PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 14.581 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 15.8489 uM | PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of Phosphoglycerate Kinase. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | = 19.9526 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 30.1313 uM | PUBCHEM_BIOASSAY: qHTS Assay to Find Inhibitors of T. brucei phosphofructokinase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488768, AID492961] | ChEMBL. | No reference |
| Potency (functional) | 31.6228 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] | ChEMBL. | No reference |
| Potency (functional) | 39.8107 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] | ChEMBL. | No reference |
| Potency (functional) | 44.6684 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | 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) | 79.4328 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] | 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.
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
- ChEMBL: CHEMBL1585532
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.