Detailed information for compound 1180152
Basic information
Technical information
- Name: Unnamed compound
- MW: 1056.92 | Formula: C55H60BF7N8O5
-
H donors: 3
H acceptors: 6
LogP: 9.5
Rotable bonds: 25
Rule of 5 violations (Lipinski): 2 - SMILES: CC(C[C@@H](C(=O)[C@@]1(C)CO1)NC(=O)[C@H](Cc1c(F)c(F)c(c(c1F)F)F)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](n1nnc(c1)CCCCC1=C2C(=CC(=[N+]2[B-](n2c1c(C)cc2C)(F)F)C)C)Cc1ccccc1)C
- InChi: 1S/C55H60BF7N8O5/c1-30(2)22-40(51(72)55(7)29-76-55)64-53(74)42(27-39-44(57)46(59)48(61)47(60)45(39)58)65-52(73)41(25-35-16-10-8-11-17-35)66-54(75)43(26-36-18-12-9-13-19-36)69-28-37(67-68-69)20-14-15-21-38-49-31(3)23-33(5)70(49)56(62,63)71-34(6)24-32(4)50(38)71/h8-13,16-19,23-24,28,30,40-43H,14-15,20-22,25-27,29H2,1-7H3,(H,64,74)(H,65,73)(H,66,75)/t40-,41-,42-,43-,55+/m0/s1
- InChiKey: FERPMTXJZUHNMW-ZYMNMGAUSA-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, 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 |
|---|---|---|---|---|---|
| Plasmodium falciparum | proteasome subunit beta type-5 | proteasome (prosome, macropain) subunit, beta type, 1 | 241 aa | 194 aa | 27.3 % |
| Plasmodium falciparum | proteasome subunit alpha type-5, putative | proteasome (prosome, macropain) subunit, beta type, 5 | 160 aa | 148 aa | 23.0 % |
| Trypanosoma brucei | proteasome alpha 3 subunit, putative | proteasome (prosome, macropain) subunit, beta type, 2 | 176 aa | 146 aa | 26.0 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | proteasome subunit beta type-5, putative | 0.0099 | 0.2751 | 1 |
| Plasmodium falciparum | proteasome subunit beta type-1, putative | 0.0077 | 0.187 | 0.5699 |
| Brugia malayi | Proteasome A-type and B-type family protein | 0.0099 | 0.2751 | 0.2751 |
| Echinococcus granulosus | proteasome prosome macropain subunit beta | 0.0048 | 0.0704 | 0.2558 |
| Brugia malayi | proteasome subunit beta type 1 | 0.0077 | 0.187 | 0.187 |
| Mycobacterium leprae | proteasome (beta subunit) PrcB | 0.0099 | 0.2751 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.0035 | 0.0203 | 0.0203 |
| Trichomonas vaginalis | set domain proteins, putative | 0.0238 | 0.8298 | 0.8169 |
| Echinococcus multilocularis | proteasome (prosome, macropain) | 0.0099 | 0.2751 | 1 |
| Loa Loa (eye worm) | pre-SET domain-containing protein family protein | 0.0209 | 0.7145 | 0.7145 |
| Brugia malayi | proteasome subunit beta type 2 | 0.0048 | 0.0704 | 0.0704 |
| Entamoeba histolytica | proteasome subunit beta type 5 precursor, putative | 0.0099 | 0.2751 | 1 |
| Brugia malayi | latrophilin 2 splice variant baaae | 0.0035 | 0.0203 | 0.0203 |
| Schistosoma mansoni | proteasome catalytic subunit 3 (T01 family) | 0.0099 | 0.2751 | 0.2751 |
| Loa Loa (eye worm) | hypothetical protein | 0.0035 | 0.0203 | 0.0203 |
| Schistosoma mansoni | proteasome subunit beta 1 (T01 family) | 0.0077 | 0.187 | 0.187 |
| Leishmania major | proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative | 0.0077 | 0.187 | 0.5699 |
| Echinococcus granulosus | proteasome prosome macropain subunit beta | 0.0077 | 0.187 | 0.6799 |
| Schistosoma mansoni | proteasome subunit beta 2 (T01 family) | 0.0048 | 0.0704 | 0.0704 |
| Plasmodium vivax | proteasome subunit beta type-5, putative | 0.0099 | 0.2751 | 1 |
| Plasmodium falciparum | proteasome subunit beta type-5 | 0.0099 | 0.2751 | 1 |
| Entamoeba histolytica | proteasome subunit beta type 1, putative | 0.0077 | 0.187 | 0.5699 |
| Giardia lamblia | Proteasome subunit beta type 5 precursor | 0.0099 | 0.2751 | 1 |
| Plasmodium vivax | proteasome subunit beta type-2, putative | 0.0048 | 0.0704 | 0.2558 |
| Trypanosoma brucei | proteasome beta 6 subunit | 0.0077 | 0.187 | 0.5699 |
| Onchocerca volvulus | 0.0238 | 0.8298 | 1 | |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0051 | 0.0851 | 0.0851 |
| Leishmania major | proteasome beta 5 subunit, putative | 0.0099 | 0.2751 | 1 |
| Echinococcus granulosus | proteasome prosome macropain | 0.0099 | 0.2751 | 1 |
| Brugia malayi | Pre-SET motif family protein | 0.0209 | 0.7145 | 0.7145 |
| Loa Loa (eye worm) | hypothetical protein | 0.0051 | 0.0851 | 0.0851 |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0051 | 0.0851 | 0.0851 |
| Trichomonas vaginalis | Family T1, proteasome beta subunit, threonine peptidase | 0.0077 | 0.187 | 0.1255 |
| Schistosoma mansoni | proteasome subunit beta 2 (T01 family) | 0.0048 | 0.0704 | 0.0704 |
| Loa Loa (eye worm) | proteasome subunit beta type 2 | 0.0048 | 0.0704 | 0.0704 |
| Loa Loa (eye worm) | proteasome A-type and B-type family protein | 0.0099 | 0.2751 | 0.2751 |
| Toxoplasma gondii | proteasome subunit beta type, putative | 0.0099 | 0.2751 | 1 |
| Echinococcus multilocularis | proteasome (prosome, macropain) subunit, beta | 0.0077 | 0.187 | 0.6799 |
| Toxoplasma gondii | proteasome subunit beta type 1, putative | 0.0077 | 0.187 | 0.6799 |
| Echinococcus multilocularis | proteasome (prosome, macropain) subunit, beta | 0.0048 | 0.0704 | 0.2558 |
| Toxoplasma gondii | proteasome subunit beta type 2, putative | 0.0048 | 0.0704 | 0.2558 |
| Plasmodium vivax | proteasome subunit beta type-1, putative | 0.0077 | 0.187 | 0.6799 |
| Trichomonas vaginalis | Family T1, proteasome beta subunit, threonine peptidase | 0.0099 | 0.2751 | 0.2202 |
| Giardia lamblia | Proteasome subunit beta type 1 | 0.0077 | 0.187 | 0.5699 |
| Trypanosoma brucei | proteasome subunit beta type-5, putative | 0.0099 | 0.2751 | 1 |
| Mycobacterium tuberculosis | Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. | 0.0099 | 0.2751 | 0.5 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0051 | 0.0851 | 0.0851 |
| Trypanosoma cruzi | proteasome beta 6 subunit, putative | 0.0077 | 0.187 | 0.5699 |
| Trypanosoma cruzi | proteasome beta 6 subunit, putative | 0.0077 | 0.187 | 0.5699 |
| Trypanosoma cruzi | proteasome subunit beta type-5, putative | 0.0099 | 0.2751 | 1 |
| Loa Loa (eye worm) | proteasome subunit beta type 1 | 0.0077 | 0.187 | 0.187 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | = 8.3 % | Inhibition of 26S proteasome beta 3 in human HEK293 cell lysate assessed as residual activity at 9 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 18 % | Inhibition of 26S proteasome beta 3 in human HEK293 cell lysate assessed as residual activity at 3 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 25.3 % | Inhibition of 26S proteasome beta 3 in human HEK293 cell lysate assessed as residual activity at 1 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 45.8 % | Inhibition of 26S proteasome beta 3 in human HEK293 cell lysate assessed as residual activity at 0.33 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 76.5 % | Inhibition of 26S proteasome beta 3 in human HEK293 cell lysate assessed as residual activity at 0.11 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 89.7 % | Inhibition of 26S proteasome beta 3 in human HEK293 cell lysate assessed as residual activity at 0.03 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 98.4 % | Inhibition of 26S proteasome beta 1 in human HEK293 cell lysate assessed as residual activity at 0.33 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 100.3 % | Inhibition of 26S proteasome beta 1 in human HEK293 cell lysate assessed as residual activity at 9 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 100.9 % | Inhibition of 26S proteasome beta 1 in human HEK293 cell lysate assessed as residual activity at 0.03 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 102.2 % | Inhibition of 26S proteasome beta 2 in human HEK293 cell lysate assessed as residual activity at 9 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 105.7 % | Inhibition of 26S proteasome beta 2 in human HEK293 cell lysate assessed as residual activity at 0.33 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 106.9 % | Inhibition of 26S proteasome beta 1 in human HEK293 cell lysate assessed as residual activity at 1 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 110.8 % | Inhibition of 26S proteasome beta 1 in human HEK293 cell lysate assessed as residual activity at 0.11 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 116.6 % | Inhibition of 26S proteasome beta 2 in human HEK293 cell lysate assessed as residual activity at 0.03 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 120.3 % | Inhibition of 26S proteasome beta 1 in human HEK293 cell lysate assessed as residual activity at 3 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 123.6 % | Inhibition of 26S proteasome beta 2 in human HEK293 cell lysate assessed as residual activity at 1 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 134.1 % | Inhibition of 26S proteasome beta 2 in human HEK293 cell lysate assessed as residual activity at 0.11 uM after 1 hr | ChEMBL. | 20131905 |
| Activity (binding) | = 140.7 % | Inhibition of 26S proteasome beta 2 in human HEK293 cell lysate assessed as residual activity at 3 uM after 1 hr | ChEMBL. | 20131905 |
| IC50 (binding) | = 0.3 uM | Inhibition of 26S proteasome beta 5 using LLVY as substrate | ChEMBL. | 20131905 |
| IC50 (binding) | > 10 uM | Inhibition of 26S proteasome beta 1 using nLPnLD as substrate | ChEMBL. | 20131905 |
| IC50 (binding) | > 10 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: CHEMBL578518
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.