Detailed information for compound 1235706
Basic information
Technical information
- Name: Unnamed compound
- MW: 385.543 | Formula: C23H35N3O2
-
H donors: 2
H acceptors: 1
LogP: 4.25
Rotable bonds: 11
Rule of 5 violations (Lipinski): 1 - SMILES: CCCCCCCNC(=O)C1(CCNCC1)CC1ON=C(C1)c1ccccc1
- InChi: 1S/C23H35N3O2/c1-2-3-4-5-9-14-25-22(27)23(12-15-24-16-13-23)18-20-17-21(26-28-20)19-10-7-6-8-11-19/h6-8,10-11,20,24H,2-5,9,12-18H2,1H3,(H,25,27)
- InChiKey: VDSSBOCEFCWZQA-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 | nuclear factor, erythroid 2-like 2 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Leishmania major | importin beta-1 subunit, putative | 0.0028 | 0 | 0.5 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.0088 | 0.0256 |
| Toxoplasma gondii | hypothetical protein | 0.1763 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.0088 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.0088 | 1 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.0088 | 0.0256 |
| Loa Loa (eye worm) | inward rectifying k channel family protein 1 | 0.1763 | 1 | 1 |
| Plasmodium falciparum | importin beta, putative | 0.0035 | 0.0038 | 0.5 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0156 | 0.0606 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.0088 | 0.1344 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.0088 | 1 |
| Trichomonas vaginalis | Importin beta-1 subunit, putative | 0.0028 | 0 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0372 | 0.198 | 1 |
| Brugia malayi | GTP-binding regulatory protein Gs alpha-S chain, putative | 0.0055 | 0.0156 | 0.318 |
| Trypanosoma brucei | importin beta-1 subunit, putative | 0.0035 | 0.0038 | 0.5 |
| Brugia malayi | RNA, U transporter 1 | 0.0099 | 0.0408 | 1 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0156 | 0.0606 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.0156 | 0.0606 |
| Loa Loa (eye worm) | hypothetical protein | 0.1763 | 1 | 1 |
| Echinococcus granulosus | snurportin 1 | 0.0372 | 0.198 | 1 |
| Loa Loa (eye worm) | nucleolar RNA-associated protein alpha | 0.0372 | 0.198 | 0.1949 |
| Loa Loa (eye worm) | hypothetical protein | 0.1763 | 1 | 1 |
| Trypanosoma cruzi | importin beta-1 subunit, putative | 0.0028 | 0 | 0.5 |
| Trichomonas vaginalis | Importin beta-1 subunit, putative | 0.0028 | 0 | 0.5 |
| Loa Loa (eye worm) | GTP-binding regulatory protein Gs alpha-S chain | 0.0055 | 0.0156 | 0.0118 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.0088 | 0.0256 |
| Schistosoma mansoni | Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) | 0.0055 | 0.0156 | 0.0606 |
| Trichomonas vaginalis | importin beta-1, putative | 0.0028 | 0 | 0.5 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.0156 | 0.0606 |
| Echinococcus multilocularis | snurportin 1 | 0.0372 | 0.198 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.0088 | 0.0256 |
| Echinococcus multilocularis | guanine nucleotide binding protein G(s) subunit | 0.0055 | 0.0156 | 0.0606 |
| Trypanosoma brucei | importin beta-1 subunit, putative | 0.0035 | 0.0038 | 0.5 |
| Echinococcus granulosus | guanine nucleotide binding protein Gs subunit | 0.0055 | 0.0156 | 0.0606 |
| Plasmodium vivax | importin-beta 2, putative | 0.0035 | 0.0038 | 0.5 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.0088 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 7.3078 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) | 10.4179 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) | 11.6891 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) | 19.9526 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) | 29.081 uM | PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] | ChEMBL. | No reference |
| Potency (functional) | 29.0929 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) | 29.0929 uM | PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | = 31.6228 um | PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] | ChEMBL. | No reference |
| Potency (functional) | 35.4813 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) | 35.4813 uM | PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 39.8107 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 56.2341 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] | ChEMBL. | No reference |
| Potency (functional) | 79.4328 uM | PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] | 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: CHEMBL1316437
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.