Detailed information for compound 1516161
Basic information
Technical information
- Name: Unnamed compound
- MW: 486.522 | Formula: C26H26N6O4
-
H donors: 2
H acceptors: 2
LogP: 4.88
Rotable bonds: 10
Rule of 5 violations (Lipinski): 1 - SMILES: COc1c(cccc1OC)C=NNc1nnc(c2c1cccc2)NN=Cc1cccc(c1OC)OC
- InChi: 1S/C26H26N6O4/c1-33-21-13-7-9-17(23(21)35-3)15-27-29-25-19-11-5-6-12-20(19)26(32-31-25)30-28-16-18-10-8-14-22(34-2)24(18)36-4/h5-16H,1-4H3,(H,29,31)(H,30,32)
- InChiKey: YFJUIJDONAIVMR-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 |
| Homo sapiens | Werner syndrome, RecQ helicase-like | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Schistosoma mansoni | retinoblastoma-binding protein 4 (rbbp4) | 0.0032 | 0.0876 | 0.7148 |
| Trypanosoma cruzi | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0015 | 0.0361 | 1 |
| Echinococcus granulosus | ankyrin repeat and death domain containing protein | 0.0032 | 0.0867 | 0.0867 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0029 | 0.0778 | 1 |
| Onchocerca volvulus | Netrin receptor homolog | 0.0032 | 0.0867 | 0.5 |
| Brugia malayi | Protein kinase domain containing protein | 0.0032 | 0.0878 | 0.7166 |
| Echinococcus granulosus | death domain containing protein | 0.0032 | 0.0867 | 0.0867 |
| Giardia lamblia | Sgs1 DNA helicase, putative | 0.0012 | 0.0252 | 0.5 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0012 | 0.0252 | 0.524 |
| Brugia malayi | Immunoglobulin I-set domain containing protein | 0.0032 | 0.0867 | 0.7079 |
| Echinococcus multilocularis | Ankyrin | 0.0032 | 0.0876 | 0.0876 |
| Entamoeba histolytica | recQ family DNA helicase | 0.0006 | 0.0071 | 0.0576 |
| Brugia malayi | Bloom's syndrome protein homolog | 0.0029 | 0.0778 | 0.6352 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.1225 | 1 |
| Trypanosoma cruzi | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0006 | 0.0071 | 0.1955 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.0876 | 0.1993 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0012 | 0.0252 | 0.524 |
| Echinococcus multilocularis | netrin receptor unc 5 | 0.0032 | 0.0867 | 0.0867 |
| Entamoeba histolytica | recQ family helicase, putative | 0.0015 | 0.0361 | 0.2945 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0043 | 0.1225 | 0.1225 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.1225 | 1 |
| Echinococcus granulosus | ATP dependent DNA helicase Q1 | 0.0012 | 0.0252 | 0.0252 |
| Schistosoma mansoni | hypothetical protein | 0.0043 | 0.1225 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0146 | 0.4393 | 1 |
| Treponema pallidum | ATP-dependent DNA helicase | 0.0006 | 0.0071 | 0.5 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0019 | 0.0481 | 1 |
| Trichomonas vaginalis | DNA helicase recq, putative | 0.0015 | 0.0361 | 0.4636 |
| Echinococcus multilocularis | ankyrin repeat and death domain containing protein | 0.0032 | 0.0867 | 0.0867 |
| Echinococcus granulosus | netrin receptor unc 5 | 0.0032 | 0.0867 | 0.0867 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.1225 | 1 |
| Plasmodium vivax | ADP-dependent DNA helicase RecQ, putative | 0.002 | 0.0488 | 1 |
| Trypanosoma brucei | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0015 | 0.0361 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0006 | 0.0071 | 0.0161 |
| Schistosoma mansoni | netrin receptor unc5 | 0.0032 | 0.0867 | 0.7079 |
| Loa Loa (eye worm) | hypothetical protein | 0.0032 | 0.0867 | 0.1974 |
| Schistosoma mansoni | DNA helicase recq1 | 0.0012 | 0.0252 | 0.2056 |
| Loa Loa (eye worm) | ATP-dependent DNA helicase | 0.0012 | 0.0252 | 0.0573 |
| Brugia malayi | ATP-dependent DNA helicase, RecQ family protein | 0.0012 | 0.0252 | 0.2056 |
| Schistosoma mansoni | blooms syndrome DNA helicase | 0.0006 | 0.0071 | 0.0576 |
| Echinococcus granulosus | ATP dependent DNA helicase Q5 | 0.0012 | 0.0252 | 0.0252 |
| Leishmania major | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0015 | 0.0361 | 1 |
| Brugia malayi | hypothetical protein | 0.0043 | 0.1225 | 1 |
| Loa Loa (eye worm) | immunoglobulin I-set domain-containing protein | 0.0032 | 0.0867 | 0.1974 |
| Toxoplasma gondii | ATP-dependent DNA helicase, RecQ family protein | 0.0006 | 0.0071 | 0.1467 |
| Loa Loa (eye worm) | RecQ helicase | 0.0029 | 0.0778 | 0.1771 |
| Schistosoma mansoni | ankyrin 23/unc44 | 0.0032 | 0.0867 | 0.7079 |
| Echinococcus multilocularis | ATP dependent DNA helicase Q5 | 0.0012 | 0.0252 | 0.0252 |
| Trichomonas vaginalis | DNA helicase recq1, putative | 0.0029 | 0.0778 | 1 |
| Entamoeba histolytica | recQ family helicase, putative | 0.0006 | 0.0063 | 0.0517 |
| Schistosoma mansoni | blooms syndrome DNA helicase | 0.0023 | 0.059 | 0.4813 |
| Echinococcus granulosus | bloom syndrome protein | 0.0029 | 0.0778 | 0.0778 |
| Brugia malayi | Uncoordinated protein 44 | 0.0032 | 0.0867 | 0.7079 |
| Trypanosoma cruzi | ATP-dependent DEAD/H DNA helicase recQ, putative | 0.0006 | 0.0071 | 0.1955 |
| Entamoeba histolytica | hypothetical protein | 0.0043 | 0.1225 | 1 |
| Brugia malayi | Death domain containing protein | 0.0032 | 0.0867 | 0.7079 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0043 | 0.1225 | 1 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0043 | 0.1225 | 0.1225 |
| Echinococcus multilocularis | ATP dependent DNA helicase Q1 | 0.0012 | 0.0252 | 0.0252 |
| Loa Loa (eye worm) | hypothetical protein | 0.0012 | 0.0252 | 0.0573 |
| Echinococcus granulosus | Ankyrin | 0.0032 | 0.0876 | 0.0876 |
| Echinococcus multilocularis | bloom syndrome protein | 0.0029 | 0.0778 | 0.0778 |
| Plasmodium falciparum | ADP-dependent DNA helicase RecQ | 0.0025 | 0.0669 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0032 | 0.0867 | 0.7079 |
| Brugia malayi | ATP-dependent DNA helicase, RecQ family protein | 0.0012 | 0.0252 | 0.2056 |
| Plasmodium vivax | ATP-dependent DNA helicase Q1, putative | 0.0006 | 0.0063 | 0.1298 |
| Schistosoma mansoni | DNA helicase recq5 | 0.0012 | 0.0252 | 0.2056 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Potency (functional) | 11.2202 uM | PubChem BioAssay. qHTS for Inhibitors of WRN Helicase. (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) | 18.3564 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) | 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) | 22.3872 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) | 22.3872 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) | 31.6228 uM | PubChem BioAssay. qHTS Assay for Activators of ClpP. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 35.4813 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) | 39.8107 uM | PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] | ChEMBL. | No reference |
| Potency (functional) | 42.2841 uM | PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 50.1187 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 |
| Potency (functional) | 89.1251 uM | PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 95.2834 uM | PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 100 uM | PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] | 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: CHEMBL1709897
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.