Detailed information for compound 1393270
Basic information
Technical information
- TDR Targets ID: 1393270
- Name: 4-(2,5-dimethylphenoxy)-N-prop-2-enylbutanami de
- MW: 247.333 | Formula: C15H21NO2
-
H donors: 1
H acceptors: 1
LogP: 2.87
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: C=CCNC(=O)CCCOc1cc(C)ccc1C
- InChi: 1S/C15H21NO2/c1-4-9-16-15(17)6-5-10-18-14-11-12(2)7-8-13(14)3/h4,7-8,11H,1,5-6,9-10H2,2-3H3,(H,16,17)
- InChiKey: STYCGUFAPQLLLC-UHFFFAOYSA-N
Network
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Synonyms
- 4-(2,5-dimethylphenoxy)-N-prop-2-enyl-butanamide
- MLS000088694
- N-allyl-4-(2,5-dimethylphenoxy)butanamide
- N-allyl-4-(2,5-dimethylphenoxy)butyramide
- SMR000072710
- ST5196080
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | bromodomain adjacent to zinc finger domain, 2B | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | Starlite/ChEMBL | No references |
| Homo sapiens | hydroxyprostaglandin dehydrogenase 15-(NAD) | 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 |
|---|---|---|---|---|---|
| Plasmodium falciparum | steroid dehydrogenase, putative | hydroxyprostaglandin dehydrogenase 15-(NAD) | 266 aa | 216 aa | 22.2 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0.0303 | 0.5 |
| Loa Loa (eye worm) | bromodomain containing protein | 0.0021 | 0.0106 | 0.0114 |
| Echinococcus multilocularis | fetal alzheimer antigen, falz | 0.0027 | 0.0947 | 0.1287 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0.0303 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0025 | 0.0618 | 0.0774 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.0303 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0085 | 0.9262 | 1 |
| Schistosoma mansoni | zinc finger protein | 0.0024 | 0.0435 | 0.0546 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.0303 | 0.5 |
| Echinococcus multilocularis | bromodomain adjacent to zinc finger domain | 0.0072 | 0.736 | 1 |
| Echinococcus granulosus | bromodomain adjacent to zinc finger domain | 0.0043 | 0.3258 | 0.4427 |
| Echinococcus granulosus | zinc finger protein | 0.0024 | 0.0435 | 0.0592 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0.0303 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.4417 | 0.4769 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.0303 | 0.0379 |
| Schistosoma mansoni | acetyl-CoA C-acetyltransferase | 0.0027 | 0.0947 | 0.1188 |
| Plasmodium falciparum | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.0303 | 0.5 |
| Plasmodium vivax | AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative | 0.0023 | 0.0303 | 0.5 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.0303 | 0.5 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0.0303 | 0.5 |
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.0023 | 0.0303 | 0.0411 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.0303 | 0.5 |
| Brugia malayi | Bromodomain containing protein | 0.0046 | 0.3667 | 0.3469 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.0303 | 0.0327 |
| Loa Loa (eye worm) | PHD-finger family protein | 0.0025 | 0.0618 | 0.0667 |
| Echinococcus multilocularis | zinc finger protein | 0.0024 | 0.0435 | 0.0592 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.0303 | 0.0379 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.0303 | 0.5 |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0023 | 0.0303 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.0303 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0046 | 0.3679 | 0.3972 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.0023 | 0.0303 | 0.0411 |
| Brugia malayi | PHD-finger family protein | 0.003 | 0.1356 | 0.1086 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0.0303 | 0.5 |
| Echinococcus granulosus | fetal alzheimer antigen falz | 0.0027 | 0.0947 | 0.1287 |
| Schistosoma mansoni | bromodomain containing protein | 0.0076 | 0.7978 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0049 | 0.4087 | 0.4413 |
| Echinococcus multilocularis | bromodomain adjacent to zinc finger domain | 0.0043 | 0.3258 | 0.4427 |
| Echinococcus granulosus | bromodomain adjacent to zinc finger domain | 0.0072 | 0.736 | 1 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.0303 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (functional) | > 50 um | PUBCHEM_BIOASSAY: Dose response cell-based high throughput screening assay to identify enhancers of beta-glucosidase activity. (Class of assay: confirmatory) [Related pubchem assays: 784 ] | ChEMBL. | No reference |
| Potency (functional) | 0.631 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] | ChEMBL. | No reference |
| Potency (functional) | 8.9125 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 14.1254 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] | 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) | 25.1189 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) | 26.6795 uM | PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) | 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: CHEMBL1529773
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.