Detailed information for compound 1204978
Basic information
Technical information
- TDR Targets ID: 1204978
- Name: 3-[2-(4-tert-butylphenoxy)ethyl]-4-oxophthala zine-1-carboxylic acid
- MW: 366.41 | Formula: C21H22N2O4
-
H donors: 1
H acceptors: 3
LogP: 4.17
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: OC(=O)c1nn(CCOc2ccc(cc2)C(C)(C)C)c(=O)c2c1cccc2
- InChi: 1S/C21H22N2O4/c1-21(2,3)14-8-10-15(11-9-14)27-13-12-23-19(24)17-7-5-4-6-16(17)18(22-23)20(25)26/h4-11H,12-13H2,1-3H3,(H,25,26)
- InChiKey: NVWVTNCSPUWFDT-UHFFFAOYSA-N
Network
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Synonyms
- 3-[2-(4-tert-butylphenoxy)ethyl]-4-oxo-phthalazine-1-carboxylic acid
- 3-[2-(4-tert-butylphenoxy)ethyl]-4-oxo-1-phthalazinecarboxylic acid
- 3-[2-(4-tert-butylphenoxy)ethyl]-4-keto-phthalazine-1-carboxylic acid
- T5316240
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Yersinia pestis | DNA topoisomerase | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | 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 |
|---|---|---|---|---|---|
| Loa Loa (eye worm) | pigment dispersing factor receptor c | glucagon-like peptide 1 receptor | 463 aa | 388 aa | 25.8 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | DNA topoisomerase III | 0.0048 | 0.1255 | 0.3691 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.006 | 0.3399 | 1 |
| Trichomonas vaginalis | prokaryotic DNA topoisomerase, putative | 0.0048 | 0.1255 | 0.5 |
| Toxoplasma gondii | DNA topoisomerase domain-containing protein | 0.0074 | 0.5882 | 1 |
| Trypanosoma brucei | DNA topoisomerase III, putative | 0.0048 | 0.1255 | 0.5 |
| Loa Loa (eye worm) | DNA topoisomerase III | 0.0048 | 0.1255 | 0.3691 |
| Giardia lamblia | DNA topoisomerase III | 0.0048 | 0.1255 | 0.5 |
| Trypanosoma cruzi | DNA topoisomerase III, putative | 0.0048 | 0.1255 | 0.5 |
| Mycobacterium leprae | Probable DNA topoisomerase I TopA (omega-protein) (relaxing enzyme) (untwisting enzyme) (swivelase) (type I DNA topoisomerase) ( | 0.0048 | 0.1255 | 0.5 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.0409 | 0.0409 |
| Schistosoma mansoni | prokaryotic DNA topoisomerase | 0.0097 | 1 | 1 |
| Trichomonas vaginalis | prokaryotic DNA topoisomerase, putative | 0.0048 | 0.1255 | 0.5 |
| Plasmodium falciparum | DNA topoisomerase 3, putative | 0.0048 | 0.1255 | 0.5 |
| Trypanosoma cruzi | DNA topoisomerase IA, putative | 0.0048 | 0.1255 | 0.5 |
| Trypanosoma cruzi | DNA topoisomerase IA, putative | 0.0048 | 0.1255 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | topoisomerase IA, TopA | 0.0097 | 1 | 0.5 |
| Trypanosoma cruzi | DNA topoisomerase III, putative | 0.0048 | 0.1255 | 0.5 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.006 | 0.3399 | 1 |
| Leishmania major | DNA topoisomerase III, putative | 0.0097 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.3399 | 1 |
| Treponema pallidum | DNA topoisomerase I (topA) | 0.0097 | 1 | 0.5 |
| Trypanosoma brucei | DNA topoisomerase IA, putative | 0.0048 | 0.1255 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.0409 | 0.0409 |
| Entamoeba histolytica | DNA topoisomerase III, putative | 0.0048 | 0.1255 | 1 |
| Toxoplasma gondii | SWI2/SNF2-containing protein | 0.0049 | 0.1402 | 0.0319 |
| Echinococcus multilocularis | rho GTPase activating protein 20 | 0.0048 | 0.1255 | 1 |
| Mycobacterium ulcerans | DNA topoisomerase I | 0.0048 | 0.1255 | 0.5 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.006 | 0.3399 | 1 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.0409 | 0.1204 |
| Plasmodium vivax | DNA topoisomerase 3, putative | 0.0048 | 0.1255 | 0.5 |
| Echinococcus granulosus | DNA topoisomerase 3 alpha | 0.0048 | 0.1255 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (binding) | = 9.12 uM | PUBCHEM_BIOASSAY: Inhibitors of Y. pestis Topo-I using cleavage product accumulation Measured in Biochemical System Using Plate Reader - 2123-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540310] | ChEMBL. | No reference |
| Potency (functional) | 8.9125 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 9.2 uM | PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] | ChEMBL. | No reference |
| Potency (functional) | = 25.1189 um | PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 52.1194 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (binding) | = 56.2341 um | PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
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: CHEMBL1353868
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.