Detailed information for compound 1818844
Basic information
Technical information
- Name: Unnamed compound
- MW: 566.816 | Formula: C38H50N2O2
-
H donors: 0
H acceptors: 0
LogP: 9.55
Rotable bonds: 12
Rule of 5 violations (Lipinski): 2 - SMILES: CCC(=C(c1ccc(cc1)OCCN1CCCCCC1)c1ccc(cc1)OCCN1CCCCCC1)c1ccccc1
- InChi: 1S/C38H50N2O2/c1-2-37(32-14-8-7-9-15-32)38(33-16-20-35(21-17-33)41-30-28-39-24-10-3-4-11-25-39)34-18-22-36(23-19-34)42-31-29-40-26-12-5-6-13-27-40/h7-9,14-23H,2-6,10-13,24-31H2,1H3
- InChiKey: CVNPFNZJSHRZFA-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 | proteasome (prosome, macropain) subunit, beta type, 2 | Starlite/ChEMBL | References |
| Homo sapiens | proteasome (prosome, macropain) subunit, beta type, 5 | Starlite/ChEMBL | References |
| Homo sapiens | proteasome (prosome, macropain) subunit, beta type, 1 | 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 |
|---|---|---|---|---|---|
| Trypanosoma brucei | proteasome alpha 3 subunit, putative | proteasome (prosome, macropain) subunit, beta type, 2 | 176 aa | 146 aa | 26.0 % |
| Plasmodium falciparum | proteasome subunit alpha type-5, putative | proteasome (prosome, macropain) subunit, beta type, 5 | 160 aa | 148 aa | 23.0 % |
| Plasmodium falciparum | proteasome subunit beta type-5 | proteasome (prosome, macropain) subunit, beta type, 1 | 241 aa | 194 aa | 27.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Leishmania major | proteasome beta 5 subunit, putative | 0.0099 | 1 | 1 |
| Trichomonas vaginalis | Family T1, proteasome beta subunit, threonine peptidase | 0.0048 | 0.3546 | 0.3546 |
| Schistosoma mansoni | proteasome subunit beta 2 (T01 family) | 0.0048 | 0.3546 | 0.3546 |
| Entamoeba histolytica | proteasome subunit beta type 5 precursor, putative | 0.0099 | 1 | 1 |
| Loa Loa (eye worm) | proteasome A-type and B-type family protein | 0.0099 | 1 | 1 |
| Plasmodium vivax | proteasome subunit beta type-1, putative | 0.0077 | 0.7224 | 0.7224 |
| Leishmania major | proteasome beta 2 subunit, putative | 0.0048 | 0.3546 | 0.3546 |
| Entamoeba histolytica | proteasome subunit beta type 1, putative | 0.0077 | 0.7224 | 0.7224 |
| Trypanosoma cruzi | proteasome beta 6 subunit, putative | 0.0077 | 0.7224 | 0.7224 |
| Schistosoma mansoni | proteasome subunit beta 2 (T01 family) | 0.0048 | 0.3546 | 0.3546 |
| Trypanosoma cruzi | proteasome beta 6 subunit, putative | 0.0077 | 0.7224 | 0.7224 |
| Trichomonas vaginalis | Family T1, proteasome beta subunit, threonine peptidase | 0.0099 | 1 | 1 |
| Echinococcus multilocularis | proteasome (prosome, macropain) | 0.0099 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | ATP-dependent protease peptidase subunit | 0.0019 | 0 | 0.5 |
| Schistosoma mansoni | proteasome subunit beta 1 (T01 family) | 0.0077 | 0.7224 | 0.7224 |
| Toxoplasma gondii | proteasome subunit beta type, putative | 0.0099 | 1 | 1 |
| Giardia lamblia | Proteasome subunit beta type 1 | 0.0077 | 0.7224 | 0.7224 |
| Mycobacterium ulcerans | proteasome PrcB | 0.0099 | 1 | 1 |
| Trypanosoma brucei | proteasome subunit beta type-2, putative | 0.0048 | 0.3546 | 0.3546 |
| Giardia lamblia | Proteasome subunit beta type 5 precursor | 0.0099 | 1 | 1 |
| Echinococcus granulosus | proteasome prosome macropain subunit beta | 0.0077 | 0.7224 | 0.7224 |
| Plasmodium falciparum | proteasome subunit beta type-2, putative | 0.0048 | 0.3546 | 0.3546 |
| Trypanosoma cruzi | proteasome subunit beta type-2, putative | 0.0048 | 0.3546 | 0.3546 |
| Brugia malayi | proteasome subunit beta type 2 | 0.0048 | 0.3546 | 0.3546 |
| Trypanosoma cruzi | 20S proteasome subunit | 0.0048 | 0.3546 | 0.3546 |
| Onchocerca volvulus | Notchless protein homolog | 0.0019 | 0 | 0.5 |
| Plasmodium vivax | proteasome subunit beta type-2, putative | 0.0048 | 0.3546 | 0.3546 |
| Plasmodium falciparum | proteasome subunit beta type-5 | 0.0099 | 1 | 1 |
| Trichomonas vaginalis | Family T1, proteasome beta subunit, threonine peptidase | 0.0077 | 0.7224 | 0.7224 |
| Mycobacterium tuberculosis | Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. | 0.0099 | 1 | 1 |
| Echinococcus multilocularis | proteasome (prosome, macropain) subunit, beta | 0.0048 | 0.3546 | 0.3546 |
| Trichomonas vaginalis | Family T1, proteasome beta subunit, threonine peptidase | 0.0048 | 0.3546 | 0.3546 |
| Loa Loa (eye worm) | proteasome subunit beta type 2 | 0.0048 | 0.3546 | 0.3546 |
| Echinococcus granulosus | proteasome prosome macropain subunit beta | 0.0048 | 0.3546 | 0.3546 |
| Trypanosoma cruzi | proteasome subunit beta type-5, putative | 0.0099 | 1 | 1 |
| Giardia lamblia | Proteasome subunit beta type 2 | 0.0048 | 0.3546 | 0.3546 |
| Toxoplasma gondii | proteasome subunit beta type 2, putative | 0.0048 | 0.3546 | 0.3546 |
| Mycobacterium leprae | proteasome (beta subunit) PrcB | 0.0099 | 1 | 1 |
| Trypanosoma cruzi | proteasome subunit beta type-5, putative | 0.0099 | 1 | 1 |
| Plasmodium falciparum | proteasome subunit beta type-1, putative | 0.0077 | 0.7224 | 0.7224 |
| Echinococcus granulosus | proteasome prosome macropain | 0.0099 | 1 | 1 |
| Schistosoma mansoni | proteasome catalytic subunit 3 (T01 family) | 0.0099 | 1 | 1 |
| Entamoeba histolytica | probable proteasome subunit beta type 2, putative | 0.0048 | 0.3546 | 0.3546 |
| Toxoplasma gondii | proteasome subunit beta type 1, putative | 0.0077 | 0.7224 | 0.7224 |
| Echinococcus multilocularis | proteasome (prosome, macropain) subunit, beta | 0.0077 | 0.7224 | 0.7224 |
| Trypanosoma brucei | proteasome beta 6 subunit | 0.0077 | 0.7224 | 0.7224 |
| Trypanosoma brucei | proteasome subunit beta type-5, putative | 0.0099 | 1 | 1 |
| Loa Loa (eye worm) | proteasome subunit beta type 1 | 0.0077 | 0.7224 | 0.7224 |
| Plasmodium vivax | proteasome subunit beta type-5, putative | 0.0099 | 1 | 1 |
| Brugia malayi | proteasome subunit beta type 1 | 0.0077 | 0.7224 | 0.7224 |
| Leishmania major | proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative | 0.0077 | 0.7224 | 0.7224 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (functional) | = 4.7 % | Cell cycle arrest in human HeLa cells assessed as accumulation at sub G1 phase at 60 uM after 24 hrs by propidium iodide staining-based flow cytometric analysis (Rvb = 2.2%) | ChEMBL. | 24321833 |
| IC50 (binding) | = 0.34 uM | Inhibition of trypsin-like activity of human 20S proteasome beta 2 subunit assessed as hydrolysis of Boc-LRR-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis | ChEMBL. | 24321833 |
| IC50 (binding) | = 0.43 uM | Inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis | ChEMBL. | 24321833 |
| IC50 (binding) | = 0.64 uM | Inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate measured for 1 hr by fluorometric analysis | ChEMBL. | 24321833 |
| Inhibition (binding) | Inhibition of biotin-labeled belactosin A binding to human 20S proteasome beta 5 subunit at 1 to 100 uM preincubated for 1 hr followed by biotin-labeled belactosin A treatment measured after 1 hr by Western blotting analysis | ChEMBL. | 24321833 | |
| Inhibition (binding) | Inhibition of biotin-labeled belactosin A binding to human 20S proteasome beta 5 subunit at 100 uM preincubated for 1 hr followed by biotin-labeled belactosin A treatment measured after 1 hr by Western blotting analysis | ChEMBL. | 24321833 | |
| Inhibition (binding) | Inhibition of biotin-labeled belactosin A binding to human 20S proteasome beta 1 subunit at 10 uM preincubated for 1 hr followed by biotin-labeled belactosin A treatment measured after 1 hr by Western blotting analysis | ChEMBL. | 24321833 | |
| Inhibition (binding) | Inhibition of biotin-labeled belactosin A binding to human 20S proteasome beta 1 subunit preincubated for 1 hr followed by biotin-labeled belactosin A treatment measured after 1 hr by Western blotting analysis | ChEMBL. | 24321833 | |
| Ki (binding) | = 0.34 uM | Competitive inhibition of PGPH-like activity of human 20S proteasome beta 1 subunit assessed as hydrolysis of Z-LLE-AMC fluorogenic substrate Lineweaver-Burk plot analysis | ChEMBL. | 24321833 |
| Ki (binding) | = 0.58 uM | Noncompetitive inhibition of chymotrypsin-like activity of human 20S proteasome beta 5 subunit assessed as hydrolysis of succinyl-LLVY-AMC fluorogenic substrate Lineweaver-Burk plot analysis | ChEMBL. | 24321833 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
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: CHEMBL3099618
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.