Detailed information for compound 1089438
Basic information
Technical information
- Name: Unnamed compound
- MW: 608.408 | Formula: C29H34BF5N4O4
-
H donors: 2
H acceptors: 4
LogP: 5.05
Rotable bonds: 11
Rule of 5 violations (Lipinski): 2 - SMILES: CC(C[C@@H](B1OC2[C@](O1)(C)[C@H]1C[C@@H](C2)C1(C)C)NC(=O)[C@H](Cc1c(F)c(F)c(c(c1F)F)F)NC(=O)c1cnccn1)C
- InChi: 1S/C29H34BF5N4O4/c1-13(2)8-20(30-42-19-10-14-9-18(28(14,3)4)29(19,5)43-30)39-26(40)16(38-27(41)17-12-36-6-7-37-17)11-15-21(31)23(33)25(35)24(34)22(15)32/h6-7,12-14,16,18-20H,8-11H2,1-5H3,(H,38,41)(H,39,40)/t14-,16-,18-,19?,20-,29-/m0/s1
- InChiKey: GDKNQFAUBXWTLE-RKGOQNIXSA-N
Network
Hover on a compound node to display the structore
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, 1 | Starlite/ChEMBL | References |
| Homo sapiens | proteasome (prosome, macropain) subunit, beta type, 5 | 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 |
|---|---|---|---|---|
| Schistosoma mansoni | hypothetical protein | 0.0306 | 1 | 1 |
| Schistosoma mansoni | transcription factor LCR-F1 | 0.0038 | 0.0322 | 0.0322 |
| Echinococcus granulosus | TRP transient receptor potential channel | 0.0036 | 0.026 | 0.026 |
| Loa Loa (eye worm) | hypothetical protein | 0.0061 | 0.1152 | 0.1152 |
| Schistosoma mansoni | proteasome subunit beta 2 (T01 family) | 0.0048 | 0.0685 | 0.0685 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0052 | 0.0845 | 0.333 |
| Echinococcus granulosus | short transient receptor potential channel 6 | 0.0064 | 0.1268 | 0.1268 |
| Echinococcus multilocularis | short transient receptor potential channel 6 | 0.0064 | 0.1268 | 0.1268 |
| Trypanosoma cruzi | proteasome subunit beta type-5, putative | 0.0099 | 0.2536 | 1 |
| Giardia lamblia | Proteasome subunit beta type 1 | 0.0077 | 0.174 | 0.5699 |
| Mycobacterium tuberculosis | Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. | 0.0099 | 0.2536 | 0.5 |
| Echinococcus granulosus | short transient receptor potential channel 6 | 0.0064 | 0.1268 | 0.1268 |
| Schistosoma mansoni | proteasome subunit beta 1 (T01 family) | 0.0077 | 0.174 | 0.174 |
| Schistosoma mansoni | hypothetical protein | 0.0036 | 0.025 | 0.025 |
| Schistosoma mansoni | proteasome subunit beta 2 (T01 family) | 0.0048 | 0.0685 | 0.0685 |
| Brugia malayi | Proteasome A-type and B-type family protein | 0.0099 | 0.2536 | 1 |
| Loa Loa (eye worm) | proteasome subunit beta type 1 | 0.0077 | 0.174 | 0.174 |
| Loa Loa (eye worm) | hypothetical protein | 0.0033 | 0.0144 | 0.0144 |
| Schistosoma mansoni | transient receptor potential channel | 0.0064 | 0.1268 | 0.1268 |
| Plasmodium falciparum | proteasome subunit beta type-1, putative | 0.0077 | 0.174 | 0.686 |
| Trypanosoma cruzi | proteasome subunit beta type-5, putative | 0.0099 | 0.2536 | 1 |
| Echinococcus multilocularis | transient receptor potential ion channel A | 0.0093 | 0.233 | 0.233 |
| Brugia malayi | RNA, U transporter 1 | 0.0082 | 0.1906 | 0.7513 |
| Brugia malayi | hypothetical protein | 0.0038 | 0.0322 | 0.1269 |
| Schistosoma mansoni | transient receptor potential channel | 0.0097 | 0.2446 | 0.2446 |
| Loa Loa (eye worm) | proteasome A-type and B-type family protein | 0.0099 | 0.2536 | 0.2536 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0052 | 0.0845 | 0.0845 |
| Brugia malayi | proteasome subunit beta type 2 | 0.0048 | 0.0685 | 0.2701 |
| Trichomonas vaginalis | Family T1, proteasome beta subunit, threonine peptidase | 0.0099 | 0.2536 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0097 | 0.2446 | 0.2446 |
| Entamoeba histolytica | proteasome subunit beta type 5 precursor, putative | 0.0099 | 0.2536 | 1 |
| Echinococcus granulosus | transient receptor potential ion channel A | 0.0093 | 0.233 | 0.233 |
| Echinococcus multilocularis | short transient receptor potential channel 6 | 0.0064 | 0.1268 | 0.1268 |
| Trypanosoma brucei | proteasome beta 6 subunit | 0.0077 | 0.174 | 0.686 |
| Trypanosoma brucei | proteasome subunit beta type-5, putative | 0.0099 | 0.2536 | 1 |
| Trypanosoma brucei | proteasome subunit beta type-2, putative | 0.0048 | 0.0685 | 0.2701 |
| Leishmania major | proteasome beta 5 subunit, putative | 0.0099 | 0.2536 | 1 |
| Plasmodium vivax | proteasome subunit beta type-1, putative | 0.0077 | 0.174 | 0.686 |
| Loa Loa (eye worm) | hypothetical protein | 0.0036 | 0.025 | 0.025 |
| Toxoplasma gondii | proteasome subunit beta type 2, putative | 0.0048 | 0.0685 | 0.2701 |
| Toxoplasma gondii | proteasome subunit beta type 1, putative | 0.0077 | 0.174 | 0.686 |
| Trypanosoma cruzi | proteasome beta 6 subunit, putative | 0.0077 | 0.174 | 0.5699 |
| Trypanosoma cruzi | proteasome beta 6 subunit, putative | 0.0077 | 0.174 | 0.5699 |
| Brugia malayi | proteasome subunit beta type 1 | 0.0077 | 0.174 | 0.686 |
| Schistosoma mansoni | proteasome catalytic subunit 3 (T01 family) | 0.0099 | 0.2536 | 0.2536 |
| Echinococcus granulosus | proteasome prosome macropain subunit beta | 0.0077 | 0.174 | 0.174 |
| Toxoplasma gondii | proteasome subunit beta type, putative | 0.0099 | 0.2536 | 1 |
| Plasmodium vivax | proteasome subunit beta type-5, putative | 0.0099 | 0.2536 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0052 | 0.0845 | 0.333 |
| Echinococcus multilocularis | TRP (transient receptor potential) channel | 0.0036 | 0.026 | 0.026 |
| Giardia lamblia | Proteasome subunit beta type 5 precursor | 0.0099 | 0.2536 | 1 |
| Mycobacterium ulcerans | proteasome PrcB | 0.0099 | 0.2536 | 0.5 |
| Echinococcus multilocularis | proteasome (prosome, macropain) subunit, beta | 0.0048 | 0.0685 | 0.0685 |
| Loa Loa (eye worm) | hypothetical protein | 0.0036 | 0.026 | 0.026 |
| Leishmania major | proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative | 0.0077 | 0.174 | 0.5699 |
| Schistosoma mansoni | transient receptor potential channel 4 | 0.0097 | 0.2446 | 0.2446 |
| Plasmodium falciparum | proteasome subunit beta type-2, putative | 0.0048 | 0.0685 | 0.2701 |
| Echinococcus multilocularis | Basic leucine zipper (bZIP) transcription | 0.0038 | 0.0322 | 0.0322 |
| Loa Loa (eye worm) | nucleolar RNA-associated protein alpha | 0.0306 | 1 | 1 |
| Echinococcus granulosus | Basic leucine zipper bZIP transcription | 0.0038 | 0.0322 | 0.0322 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0036 | 0.025 | 0.0987 |
| Plasmodium vivax | proteasome subunit beta type-2, putative | 0.0048 | 0.0685 | 0.2701 |
| Echinococcus multilocularis | proteasome (prosome, macropain) subunit, beta | 0.0077 | 0.174 | 0.174 |
| Entamoeba histolytica | proteasome subunit beta type 1, putative | 0.0077 | 0.174 | 0.6404 |
| Brugia malayi | Transient-receptor-potential like protein | 0.0036 | 0.026 | 0.1027 |
| Loa Loa (eye worm) | proteasome subunit beta type 2 | 0.0048 | 0.0685 | 0.0685 |
| Echinococcus multilocularis | transient receptor potential gamma protein | 0.0097 | 0.2446 | 0.2446 |
| Plasmodium falciparum | proteasome subunit beta type-5 | 0.0099 | 0.2536 | 1 |
| Echinococcus granulosus | proteasome prosome macropain subunit beta | 0.0048 | 0.0685 | 0.0685 |
| Trichomonas vaginalis | Family T1, proteasome beta subunit, threonine peptidase | 0.0077 | 0.174 | 0.5699 |
| Echinococcus multilocularis | proteasome (prosome, macropain) | 0.0099 | 0.2536 | 0.2536 |
| Schistosoma mansoni | hypothetical protein | 0.0038 | 0.0322 | 0.0322 |
| Schistosoma mansoni | transient receptor potential channel | 0.0064 | 0.1268 | 0.1268 |
| Entamoeba histolytica | probable proteasome subunit beta type 2, putative | 0.0048 | 0.0685 | 0.164 |
| Mycobacterium leprae | proteasome (beta subunit) PrcB | 0.0099 | 0.2536 | 0.5 |
| Echinococcus granulosus | proteasome prosome macropain | 0.0099 | 0.2536 | 0.2536 |
| Loa Loa (eye worm) | hypothetical protein | 0.0052 | 0.0845 | 0.0845 |
| Echinococcus multilocularis | snurportin 1 | 0.0306 | 1 | 1 |
| Echinococcus granulosus | transient receptor potential gamma protein | 0.0097 | 0.2446 | 0.2446 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | Displacement of fluorescent labeled MV151 from 26S proteasome beta 5 in human HEK293 cell lysate assessed as disappearance of band at 0.1 to 1 uM after 1 hr by SDS-PAGE | ChEMBL. | 20131905 | |
| Activity (binding) | = 1.3 % | Inhibition of 26S proteasome beta 1 in human HEK293 cell lysate assessed as residual activity at 13.5 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 3.1 % | Inhibition of 26S proteasome beta 1 in human HEK293 cell lysate assessed as residual activity at 4.5 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 3.3 % | Inhibition of 26S proteasome beta 3 in human HEK293 cell lysate assessed as residual activity at 13.5 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 5.9 % | Inhibition of 26S proteasome beta 3 in human HEK293 cell lysate assessed as residual activity at 4.5 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 8.2 % | Inhibition of 26S proteasome beta 3 in human HEK293 cell lysate assessed as residual activity at 1.5 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 10.9 % | Inhibition of 26S proteasome beta 3 in human HEK293 cell lysate assessed as residual activity at 0.5 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 12 % | Inhibition of 26S proteasome beta 1 in human HEK293 cell lysate assessed as residual activity at 1.5 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 17.6 % | Inhibition of 26S proteasome beta 3 in human HEK293 cell lysate assessed as residual activity at 0.167 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 32.8 % | Inhibition of 26S proteasome beta 3 in human HEK293 cell lysate assessed as residual activity at 0.056 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 40.4 % | Inhibition of 26S proteasome beta 1 in human HEK293 cell lysate assessed as residual activity at 0.5 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 53.4 % | Inhibition of 26S proteasome beta 3 in human HEK293 cell lysate assessed as residual activity at 0.019 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 68.7 % | Inhibition of 26S proteasome beta 1 in human HEK293 cell lysate assessed as residual activity at 0.167 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 71.2 % | Inhibition of 26S proteasome beta 3 in human HEK293 cell lysate assessed as residual activity at 0.006 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 72 % | Inhibition of 26S proteasome beta 3 in human HEK293 cell lysate assessed as residual activity at 0.002 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 78 % | Inhibition of 26S proteasome beta 3 in human HEK293 cell lysate assessed as residual activity at 0.001 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 92.1 % | Inhibition of 26S proteasome beta 1 in human HEK293 cell lysate assessed as residual activity at 0.056 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 96.1 % | Inhibition of 26S proteasome beta 1 in human HEK293 cell lysate assessed as residual activity at 0.002 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 97.5 % | Inhibition of 26S proteasome beta 1 in human HEK293 cell lysate assessed as residual activity at 0.006 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 99 % | Inhibition of 26S proteasome beta 2 in human HEK293 cell lysate assessed as residual activity at 0.002 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 99.5 % | Inhibition of 26S proteasome beta 1 in human HEK293 cell lysate assessed as residual activity at 0.019 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 101.6 % | Inhibition of 26S proteasome beta 2 in human HEK293 cell lysate assessed as residual activity at 0.019 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 104.3 % | Inhibition of 26S proteasome beta 2 in human HEK293 cell lysate assessed as residual activity at 0.006 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 110.2 % | Inhibition of 26S proteasome beta 1 in human HEK293 cell lysate assessed as residual activity at 0.001 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 110.3 % | Inhibition of 26S proteasome beta 2 in human HEK293 cell lysate assessed as residual activity at 13.5 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 110.4 % | Inhibition of 26S proteasome beta 2 in human HEK293 cell lysate assessed as residual activity at 0.001 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 117.8 % | Inhibition of 26S proteasome beta 2 in human HEK293 cell lysate assessed as residual activity at 0.056 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 118 % | Inhibition of 26S proteasome beta 2 in human HEK293 cell lysate assessed as residual activity at 4.5 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 118.5 % | Inhibition of 26S proteasome beta 2 in human HEK293 cell lysate assessed as residual activity at 0.5 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 121.3 % | Inhibition of 26S proteasome beta 2 in human HEK293 cell lysate assessed as residual activity at 0.167 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 135 % | Inhibition of 26S proteasome beta 2 in human HEK293 cell lysate assessed as residual activity at 1.5 uM after 1 hr | ChEMBL. | 20131905 |
| IC50 (binding) | = 0.031 uM | Inhibition of 26S proteasome beta 5 using LLVY as substrate | ChEMBL. | 20131905 |
| IC50 (binding) | = 0.44 uM | Inhibition of 26S proteasome beta 1 using nLPnLD as substrate | ChEMBL. | 20131905 |
| IC50 (binding) | > 15 uM | Inhibition of 26S proteasome beta 2 using RLR as substrate | ChEMBL. | 20131905 |
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: CHEMBL592161
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.