Detailed information for compound 1294992
Basic information
Technical information
- Name: Unnamed compound
- MW: 405.489 | Formula: C24H27N3O3
-
H donors: 2
H acceptors: 3
LogP: 3.96
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: CCOCCCN1C(=O)c2c(C1c1ccc(cc1)CC)c(n[nH]2)c1ccccc1O
- InChi: 1S/C24H27N3O3/c1-3-16-10-12-17(13-11-16)23-20-21(18-8-5-6-9-19(18)28)25-26-22(20)24(29)27(23)14-7-15-30-4-2/h5-6,8-13,23,28H,3-4,7,14-15H2,1-2H3,(H,25,26)
- InChiKey: UFZQQLHNRYDIBP-UHFFFAOYSA-N
Network
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Synonyms
No synonyms found for this compound
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | tumor protein p53 | Starlite/ChEMBL | No references |
| Homo sapiens | glucagon-like peptide 1 receptor | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Echinococcus multilocularis | tumor protein p63 | Get druggable targets OG5_140038 | All targets in OG5_140038 |
| Echinococcus granulosus | tumor protein p63 | Get druggable targets OG5_140038 | All targets in OG5_140038 |
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 | Corticotropin releasing factor receptor 2 precursor, putative | 0.0115 | 0.2121 | 0.4821 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0079 | 0.1139 | 0.259 |
| Plasmodium vivax | ataxin-2 like protein, putative | 0.0053 | 0.0449 | 0.5 |
| Brugia malayi | RNA binding protein | 0.02 | 0.4399 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.02 | 0.4399 | 1 |
| Loa Loa (eye worm) | TAR-binding protein | 0.02 | 0.4399 | 1 |
| Toxoplasma gondii | LsmAD domain-containing protein | 0.0053 | 0.0449 | 0.5 |
| Schistosoma mansoni | cellular tumor antigen P53 | 0.006 | 0.0626 | 0.1423 |
| Loa Loa (eye worm) | RNA binding protein | 0.02 | 0.4399 | 1 |
| Brugia malayi | hypothetical protein | 0.0053 | 0.0449 | 0.102 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.0053 | 0.0449 | 0.5 |
| Brugia malayi | TAR-binding protein | 0.02 | 0.4399 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0115 | 0.2121 | 0.4821 |
| Brugia malayi | RNA recognition motif domain containing protein | 0.02 | 0.4399 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0053 | 0.0449 | 0.102 |
| Trypanosoma cruzi | PAB1-binding protein , putative | 0.0053 | 0.0449 | 0.5 |
| Onchocerca volvulus | 0.006 | 0.0626 | 0.5 | |
| Schistosoma mansoni | tar DNA-binding protein | 0.02 | 0.4399 | 1 |
| Echinococcus granulosus | tar DNA binding protein | 0.02 | 0.4399 | 0.4399 |
| Echinococcus multilocularis | tar DNA binding protein | 0.02 | 0.4399 | 0.4399 |
| Schistosoma mansoni | hypothetical protein | 0.0079 | 0.1139 | 0.259 |
| Loa Loa (eye worm) | RNA recognition domain-containing protein domain-containing protein | 0.02 | 0.4399 | 1 |
| Schistosoma mansoni | tar DNA-binding protein | 0.02 | 0.4399 | 1 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.0053 | 0.0449 | 0.5 |
| Leishmania major | hypothetical protein, conserved | 0.0053 | 0.0449 | 0.5 |
| Schistosoma mansoni | tar DNA-binding protein | 0.02 | 0.4399 | 1 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0115 | 0.2121 | 0.4821 |
| Schistosoma mansoni | tar DNA-binding protein | 0.02 | 0.4399 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0115 | 0.2121 | 0.4821 |
| Trypanosoma brucei | PAB1-binding protein , putative | 0.0053 | 0.0449 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0079 | 0.1139 | 0.259 |
| Loa Loa (eye worm) | hypothetical protein | 0.006 | 0.0626 | 0.1423 |
| Plasmodium falciparum | ataxin-2 like protein, putative | 0.0053 | 0.0449 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | = 10 um | PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 14.1254 um | PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 15.8489 uM | PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 17.7828 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) | 25.1189 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] | ChEMBL. | No reference |
| Potency (functional) | = 28.1838 um | PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] | ChEMBL. | No reference |
| Potency (functional) | 28.1838 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): Confirmation of Cherrypicks. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 56.2341 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) | 63.0957 uM | PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 89.1251 uM | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] | ChEMBL. | No reference |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | 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: CHEMBL1402351
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.