Detailed information for compound 1395569
Basic information
Technical information
- TDR Targets ID: 1395569
- Name: SMR000255825
- MW: 372.417 | Formula: C23H20N2O3
-
H donors: 1
H acceptors: 3
LogP: 3.68
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(Nc1ccc(cc1)C)CCCn1c(=O)c2cccc3c2c(c1=O)ccc3
- InChi: 1S/C23H20N2O3/c1-15-10-12-17(13-11-15)24-20(26)9-4-14-25-22(27)18-7-2-5-16-6-3-8-19(21(16)18)23(25)28/h2-3,5-8,10-13H,4,9,14H2,1H3,(H,24,26)
- InChiKey: PCSKYQKEPOLURC-UHFFFAOYSA-N
Network
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Synonyms
- T5216980
- ZINC05363200
- MLS000389551
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | thyroid hormone receptor, beta | Starlite/ChEMBL | No references |
| Homo sapiens | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
| Homo sapiens | ataxin 2 | Starlite/ChEMBL | No references |
| Homo sapiens | TAR DNA binding protein | 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 | photoreceptor-specific nuclear receptor | thyroid hormone receptor, beta | 461 aa | 414 aa | 24.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | RNA recognition motif domain containing protein | 0.0076 | 0.3932 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.1646 | 0.5 |
| Echinococcus granulosus | tar DNA binding protein | 0.0076 | 0.3932 | 0.3044 |
| Loa Loa (eye worm) | TAR-binding protein | 0.0076 | 0.3932 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3932 | 0.2736 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3932 | 0.2736 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.1646 | 0.4186 |
| Echinococcus multilocularis | Mitotic checkpoint protein PRCC, C terminal | 0.0152 | 0.9156 | 0.899 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.0746 | 0.5 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0164 | 1 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3932 | 0.2736 |
| Echinococcus multilocularis | tar DNA binding protein | 0.0076 | 0.3932 | 0.2736 |
| Brugia malayi | RNA binding protein | 0.0076 | 0.3932 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0152 | 0.9156 | 0.899 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.1646 | 0.5 |
| Toxoplasma gondii | LsmAD domain-containing protein | 0.003 | 0.0746 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3932 | 0.2736 |
| Leishmania major | hypothetical protein, conserved | 0.003 | 0.0746 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.1646 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.0076 | 0.3932 | 0.2736 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0164 | 1 | 1 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.0746 | 0.5 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.003 | 0.0746 | 0.5 |
| Trypanosoma brucei | PAB1-binding protein , putative | 0.003 | 0.0746 | 0.5 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.003 | 0.0746 | 0.5 |
| Brugia malayi | TAR-binding protein | 0.0076 | 0.3932 | 1 |
| Brugia malayi | hypothetical protein | 0.003 | 0.0746 | 0.1898 |
| Loa Loa (eye worm) | RNA binding protein | 0.0076 | 0.3932 | 1 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.0076 | 0.3932 | 1 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.003 | 0.0746 | 0.5 |
| Echinococcus granulosus | Mitotic checkpoint protein PRCC C terminal | 0.0152 | 0.9156 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.1646 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 0.0282 um | PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 1.2589 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] | ChEMBL. | No reference |
| Potency (functional) | 1.8526 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) | 11.9173 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 14.581 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) | 19.9526 uM | PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 20.5962 uM | PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) | 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 |
| Potency (functional) | = 39.8107 um | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] | ChEMBL. | No reference |
| Potency (functional) | = 39.8107 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) | = 44.6684 um | PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 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) | 100 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: CHEMBL1522692
Bibliographic References
No literature references available for this target.
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