Detailed information for compound 711803
Basic information
Technical information
- TDR Targets ID: 711803
- Name: 2-[5-chloro-2-ethoxy-4-[(2-hydroxyethylamino) methyl]phenoxy]-N-(2-phenylethyl)acetamide
- MW: 406.903 | Formula: C21H27ClN2O4
-
H donors: 3
H acceptors: 2
LogP: 2.84
Rotable bonds: 13
Rule of 5 violations (Lipinski): 1 - SMILES: OCCNCc1cc(OCC)c(cc1Cl)OCC(=O)NCCc1ccccc1
- InChi: 1S/C21H27ClN2O4/c1-2-27-19-12-17(14-23-10-11-25)18(22)13-20(19)28-15-21(26)24-9-8-16-6-4-3-5-7-16/h3-7,12-13,23,25H,2,8-11,14-15H2,1H3,(H,24,26)
- InChiKey: ZAEWCSQWPTWQTL-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- 2-[5-chloro-2-ethoxy-4-[(2-hydroxyethylamino)methyl]phenoxy]-N-(2-phenylethyl)ethanamide
- 2-(5-chloro-2-ethoxy-4-{[(2-hydroxyethyl)amino]methyl}phenoxy)-N-(2-phenylethyl)acetamide
- MLS000581860
- SMR000200464
- AP-970/42897483
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | cytochrome P450, family 2, subfamily C, polypeptide 19 | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 1, subfamily A, polypeptide 2 | Starlite/ChEMBL | No references |
| Homo sapiens | cytochrome P450, family 3, subfamily A, polypeptide 4 | Starlite/ChEMBL | No references |
| Homo sapiens | APEX nuclease (multifunctional DNA repair enzyme) 1 | 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 |
|---|---|---|---|---|---|
| Brugia malayi | cytochrome P450 | cytochrome P450, family 3, subfamily A, polypeptide 4 | 502 aa | 492 aa | 24.2 % |
| Brugia malayi | Cytochrome P450 family protein | cytochrome P450, family 1, subfamily A, polypeptide 2 | 516 aa | 470 aa | 26.2 % |
| Leishmania major | cytochrome p450-like protein | cytochrome P450, family 2, subfamily C, polypeptide 19 | 490 aa | 411 aa | 23.1 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Wolbachia endosymbiont of Brugia malayi | exonuclease III | 0.0023 | 0.3027 | 0.5 |
| Mycobacterium ulcerans | exodeoxyribonuclease III protein XthA | 0.0023 | 0.3027 | 0.9348 |
| Mycobacterium leprae | Conserved hypothetical protein | 0.0013 | 0 | 0.5 |
| Mycobacterium leprae | putative cytochrome p450 | 0.0013 | 0 | 0.5 |
| Brugia malayi | Cytochrome P450 family protein | 0.0023 | 0.3238 | 0.3238 |
| Brugia malayi | Cytochrome P450 family protein | 0.0036 | 0.7052 | 0.7052 |
| Mycobacterium tuberculosis | Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) | 0.0023 | 0.3027 | 1 |
| Leishmania major | apurinic/apyrimidinic endonuclease-redox protein | 0.0023 | 0.3027 | 0.9348 |
| Giardia lamblia | Endonuclease/Exonuclease/phosphatase | 0.0023 | 0.3027 | 0.5 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0023 | 0.3238 | 1 |
| Loa Loa (eye worm) | exodeoxyribonuclease III family protein | 0.0023 | 0.3027 | 0.3027 |
| Brugia malayi | Cytochrome P450 family protein | 0.0023 | 0.3238 | 0.3238 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0023 | 0.3238 | 0.3238 |
| Treponema pallidum | exodeoxyribonuclease (exoA) | 0.0023 | 0.3027 | 0.5 |
| Trypanosoma brucei | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.3027 | 0.9348 |
| Loa Loa (eye worm) | CYP4Cod1 | 0.0023 | 0.3238 | 0.3238 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0023 | 0.3238 | 0.3238 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.3027 | 0.5 |
| Toxoplasma gondii | exonuclease III APE | 0.0023 | 0.3027 | 0.3027 |
| Loa Loa (eye worm) | choline/ethanolamine kinase | 0.0045 | 1 | 1 |
| Mycobacterium ulcerans | cytochrome P450 185A4 Cyp185A4 | 0.0023 | 0.3238 | 1 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease | 0.0023 | 0.3027 | 0.9348 |
| Leishmania major | cytochrome p450-like protein | 0.0023 | 0.3238 | 1 |
| Echinococcus granulosus | DNA apurinic or apyrimidinic site lyase | 0.0023 | 0.3027 | 0.3027 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.3027 | 1 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0036 | 0.7052 | 0.7052 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0023 | 0.3238 | 1 |
| Toxoplasma gondii | phosphotransferase enzyme family protein | 0.0045 | 1 | 1 |
| Echinococcus multilocularis | choline:ethanolamine kinase | 0.0045 | 1 | 1 |
| Trypanosoma brucei | cytochrome P450, putative | 0.0023 | 0.3238 | 1 |
| Echinococcus multilocularis | DNA (apurinic or apyrimidinic site) lyase | 0.0023 | 0.3027 | 0.3027 |
| Echinococcus granulosus | choline:ethanolamine kinase | 0.0045 | 1 | 1 |
| Trypanosoma cruzi | apurinic/apyrimidinic endonuclease, putative | 0.0023 | 0.3027 | 0.9348 |
| Plasmodium vivax | choline kinase, putative | 0.0045 | 1 | 1 |
| Brugia malayi | exodeoxyribonuclease III family protein | 0.0023 | 0.3027 | 0.3027 |
| Plasmodium falciparum | choline kinase | 0.0045 | 1 | 1 |
| Schistosoma mansoni | ap endonuclease | 0.0023 | 0.3027 | 1 |
| Trichomonas vaginalis | ap endonuclease, putative | 0.0023 | 0.3027 | 0.5 |
| Entamoeba histolytica | exodeoxyribonuclease III, putative | 0.0023 | 0.3027 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference | |
| AC50 (functional) | = 0.794328235 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| AC50 (functional) | = 4.466835922 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| AC50 (functional) | = 6.309573445 uM | PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active | ChEMBL. | No reference |
| Potency (functional) | 0.0224 uM | PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 1.4716 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) | 3.6964 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) | 4.4668 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] | ChEMBL. | No reference |
| Potency (functional) | = 112.2018 um | PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] | ChEMBL. | No reference |
| Potency (functional) | 112.2018 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 |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | ||
| 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: CHEMBL1348158
- Search by Saint Jude
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.