Detailed information for compound 922235
Basic information
Technical information
- Name: Unnamed compound
- MW: 367.395 | Formula: C21H21NO5
-
H donors: 0
H acceptors: 1
LogP: 3.55
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cc(cc(c1OC)OC)C(=O)c1ccn(c1)c1ccccc1OC
- InChi: 1S/C21H21NO5/c1-24-17-8-6-5-7-16(17)22-10-9-14(13-22)20(23)15-11-18(25-2)21(27-4)19(12-15)26-3/h5-13H,1-4H3
- InChiKey: LCDQJPXLCKTYMS-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 | tubulin, beta 2B class IIb | Starlite/ChEMBL | 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 |
|---|---|---|---|---|---|
| Plasmodium falciparum | tubulin gamma chain | tubulin, beta 2B class IIb | 445 aa | 438 aa | 32.9 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Schistosoma mansoni | coup transcription factor | 0.0107 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor | 0.005 | 0.2666 | 0.2666 |
| Schistosoma mansoni | ecdysone-induced protein 78c (dr-78) | 0.0056 | 0.3451 | 0.3451 |
| Schistosoma mansoni | nuclear receptor nhr-48 | 0.005 | 0.2666 | 0.2666 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0107 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.005 | 0.2666 | 0.2666 |
| Trypanosoma brucei | beta tubulin | 0.003 | 0 | 0.5 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0107 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0107 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0107 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor subfamily 1 group D | 0.0056 | 0.3451 | 0.3451 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0107 | 1 | 1 |
| Giardia lamblia | Beta tubulin | 0.003 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0107 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0107 | 1 | 1 |
| Leishmania major | beta tubulin | 0.003 | 0 | 0.5 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0107 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0107 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor E75 | 0.005 | 0.2666 | 0.2666 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0107 | 1 | 1 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0107 | 1 | 1 |
| Leishmania major | beta tubulin | 0.003 | 0 | 0.5 |
| Leishmania major | beta tubulin | 0.003 | 0 | 0.5 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0107 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.005 | 0.2666 | 0.2666 |
| Brugia malayi | nuclear receptor RXR | 0.005 | 0.2666 | 0.2666 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0107 | 1 | 1 |
| Giardia lamblia | Beta tubulin | 0.003 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.005 | 0.2666 | 0.2666 |
| Brugia malayi | nuclear receptor RXR | 0.0056 | 0.3451 | 0.3451 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0107 | 1 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0107 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0107 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0107 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0107 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0107 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.005 | 0.2666 | 0.2666 |
| Leishmania major | beta tubulin | 0.003 | 0 | 0.5 |
| Trichomonas vaginalis | tubulin gamma chain, putative | 0.003 | 0 | 0.5 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0107 | 1 | 1 |
| Leishmania major | beta tubulin | 0.003 | 0 | 0.5 |
| Echinococcus granulosus | Nuclear hormone receptor HR96 | 0.005 | 0.2666 | 0.2666 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0056 | 0.3451 | 0.3451 |
| Loa Loa (eye worm) | nuclear receptor NHR-67 | 0.005 | 0.2666 | 0.2666 |
| Loa Loa (eye worm) | hypothetical protein | 0.0107 | 1 | 1 |
| Leishmania major | beta tubulin | 0.003 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.005 | 0.2666 | 0.2666 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0056 | 0.3451 | 0.3451 |
| Onchocerca volvulus | 0.0107 | 1 | 1 | |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0107 | 1 | 1 |
| Plasmodium falciparum | tubulin beta chain | 0.003 | 0 | 0.5 |
| Leishmania major | beta tubulin | 0.003 | 0 | 0.5 |
| Schistosoma mansoni | nuclear receptor | 0.005 | 0.2666 | 0.2666 |
| Echinococcus granulosus | Nuclear hormone receptor HR96 | 0.005 | 0.2666 | 0.2666 |
| Leishmania major | beta tubulin | 0.003 | 0 | 0.5 |
| Leishmania major | beta tubulin | 0.003 | 0 | 0.5 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0056 | 0.3451 | 0.3451 |
| Loa Loa (eye worm) | hypothetical protein | 0.005 | 0.2666 | 0.2666 |
| Trichomonas vaginalis | tubulin alpha chain, putative | 0.003 | 0 | 0.5 |
| Brugia malayi | ecdysone receptor | 0.005 | 0.2666 | 0.2666 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0107 | 1 | 1 |
| Echinococcus granulosus | thyroid hormone receptor alpha | 0.005 | 0.2666 | 0.2666 |
| Toxoplasma gondii | beta tubulin | 0.003 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.005 | 0.2666 | 0.2666 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0107 | 1 | 1 |
| Trypanosoma brucei | beta tubulin | 0.003 | 0 | 0.5 |
| Leishmania major | beta tubulin | 0.003 | 0 | 0.5 |
| Echinococcus granulosus | nuclear receptor nhr 48 | 0.005 | 0.2666 | 0.2666 |
| Loa Loa (eye worm) | hypothetical protein | 0.0107 | 1 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0107 | 1 | 1 |
| Leishmania major | beta tubulin | 0.003 | 0 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor | 0.005 | 0.2666 | 0.2666 |
| Loa Loa (eye worm) | hypothetical protein | 0.0056 | 0.3451 | 0.3451 |
| Loa Loa (eye worm) | hypothetical protein | 0.0056 | 0.3451 | 0.3451 |
| Brugia malayi | nuclear hormone receptor | 0.0107 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0107 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.005 | 0.2666 | 0.2666 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0107 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0107 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0107 | 1 | 1 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0107 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0107 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.005 | 0.2666 | 0.2666 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0107 | 1 | 1 |
| Giardia lamblia | Beta tubulin | 0.003 | 0 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0107 | 1 | 1 |
| Entamoeba histolytica | tubulin family protein | 0.003 | 0 | 0.5 |
| Echinococcus multilocularis | Nuclear hormone receptor HR96 | 0.005 | 0.2666 | 0.2666 |
| Echinococcus multilocularis | retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha | 0.005 | 0.2666 | 0.2666 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0107 | 1 | 1 |
| Trypanosoma brucei | beta tubulin | 0.003 | 0 | 0.5 |
| Trypanosoma brucei | beta tubulin | 0.003 | 0 | 0.5 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0107 | 1 | 1 |
| Plasmodium vivax | tubulin beta chain, putative | 0.003 | 0 | 0.5 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0107 | 1 | 1 |
| Toxoplasma gondii | beta-1 tubulin, putative | 0.003 | 0 | 0.5 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0107 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.005 | 0.2666 | 0.2666 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0107 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0107 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0107 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.005 | 0.2666 | 0.2666 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0107 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0107 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0107 | 1 | 1 |
| Trichomonas vaginalis | tubulin beta chain, putative | 0.003 | 0 | 0.5 |
| Loa Loa (eye worm) | nuclear receptor nhr-7B | 0.005 | 0.2666 | 0.2666 |
| Loa Loa (eye worm) | hypothetical protein | 0.0056 | 0.3451 | 0.3451 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0107 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor nhr 48 | 0.005 | 0.2666 | 0.2666 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0107 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor-like 1 | 0.0056 | 0.3451 | 0.3451 |
| Brugia malayi | hypothetical protein | 0.0056 | 0.3451 | 0.3451 |
| Loa Loa (eye worm) | hypothetical protein | 0.0107 | 1 | 1 |
| Loa Loa (eye worm) | DR-78 | 0.005 | 0.2666 | 0.2666 |
| Brugia malayi | nuclear receptor NHR-88 | 0.005 | 0.2666 | 0.2666 |
| Echinococcus multilocularis | nuclear receptor subfamily 4 group A | 0.005 | 0.2666 | 0.2666 |
| Leishmania major | beta tubulin | 0.003 | 0 | 0.5 |
| Echinococcus multilocularis | Nuclear hormone receptor HR96 | 0.005 | 0.2666 | 0.2666 |
| Loa Loa (eye worm) | hypothetical protein | 0.005 | 0.2666 | 0.2666 |
| Brugia malayi | tailless protein | 0.005 | 0.2666 | 0.2666 |
| Entamoeba histolytica | tubulin family protein | 0.003 | 0 | 0.5 |
| Trichomonas vaginalis | tubulin, putative | 0.003 | 0 | 0.5 |
| Leishmania major | beta tubulin | 0.003 | 0 | 0.5 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0107 | 1 | 1 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0107 | 1 | 1 |
| Leishmania major | beta tubulin | 0.003 | 0 | 0.5 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0107 | 1 | 1 |
| Trichomonas vaginalis | tubulin epsilon chain, putative | 0.003 | 0 | 0.5 |
| Echinococcus granulosus | nuclear receptor subfamily 4 group A | 0.005 | 0.2666 | 0.2666 |
| Loa Loa (eye worm) | hypothetical protein | 0.0056 | 0.3451 | 0.3451 |
| Loa Loa (eye worm) | hypothetical protein | 0.0107 | 1 | 1 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0107 | 1 | 1 |
| Leishmania major | beta tubulin | 0.003 | 0 | 0.5 |
| Brugia malayi | steroid hormone receptor | 0.0107 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.005 | 0.2666 | 0.2666 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0107 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0056 | 0.3451 | 0.3451 |
| Leishmania major | beta tubulin | 0.003 | 0 | 0.5 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0107 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0107 | 1 | 1 |
| Brugia malayi | conserved hypotetical protein | 0.005 | 0.2666 | 0.2666 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0107 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.005 | 0.2666 | 0.2666 |
| Brugia malayi | Nuclear hormone receptor E75 | 0.005 | 0.2666 | 0.2666 |
| Trichomonas vaginalis | tubulin epsilon chain, putative | 0.003 | 0 | 0.5 |
| Brugia malayi | nuclear receptor NHR-67 | 0.005 | 0.2666 | 0.2666 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.005 | 0.2666 | 0.2666 |
| Brugia malayi | nuclear receptor subfamily 1, group D, member 1, putative | 0.005 | 0.2666 | 0.2666 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0107 | 1 | 1 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0107 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0107 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor family member nhr-6 | 0.005 | 0.2666 | 0.2666 |
| Schistosoma mansoni | nuclear hormone receptor | 0.005 | 0.2666 | 0.2666 |
| Schistosoma mansoni | zinc finger protein | 0.005 | 0.2666 | 0.2666 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0107 | 1 | 1 |
| Leishmania major | beta tubulin | 0.003 | 0 | 0.5 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0107 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0107 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.005 | 0.2666 | 0.2666 |
| Toxoplasma gondii | beta-tubulin, putative | 0.003 | 0 | 0.5 |
| Brugia malayi | orphan nuclear receptor NR2E1 | 0.005 | 0.2666 | 0.2666 |
| Leishmania major | beta tubulin | 0.003 | 0 | 0.5 |
| Schistosoma mansoni | nuclear hormone receptor superfamily protein-related | 0.005 | 0.2666 | 0.2666 |
| Schistosoma mansoni | hepatocyte nuclear factor 4-alpha (hnf-4-alpha) | 0.005 | 0.2666 | 0.2666 |
| Brugia malayi | nuclear hormone receptor family member odr-7 | 0.005 | 0.2666 | 0.2666 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0107 | 1 | 1 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0107 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor subfamily 1 group D | 0.0056 | 0.3451 | 0.3451 |
| Loa Loa (eye worm) | hypothetical protein | 0.0056 | 0.3451 | 0.3451 |
| Loa Loa (eye worm) | hypothetical protein | 0.005 | 0.2666 | 0.2666 |
| Loa Loa (eye worm) | hypothetical protein | 0.005 | 0.2666 | 0.2666 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0107 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.005 | 0.2666 | 0.2666 |
| Loa Loa (eye worm) | hypothetical protein | 0.0107 | 1 | 1 |
| Trypanosoma cruzi | beta tubulin, putative | 0.003 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (functional) | = 3500 nM | Cytotoxicity against human MCF7 cells after 96 hrs by Giemsa staining-based light microscopy | ChEMBL. | 25025991 |
| IC50 (binding) | = 2.7 uM | Inhibition of tubulin (unknown origin) polymerization incubated 15 mins prior to GTP addition by spectrophotometry | ChEMBL. | 25025991 |
| Inhibition (binding) | = 50 % | Displacement of [3H]colchicine from tubulin (unknown origin) at 5 uM after 10 mins | ChEMBL. | 25025991 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Homo sapiens | ChEMBL23 | 25025991 |
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: CHEMBL3318113
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.