Detailed information for compound 1731072
Basic information
Technical information
- Name: Unnamed compound
- MW: 749.851 | Formula: C42H47N5O8
-
H donors: 6
H acceptors: 6
LogP: 5.08
Rotable bonds: 21
Rule of 5 violations (Lipinski): 3 - SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCc1ccccc1)C[C@]1(O)C(=O)Nc2c1cccc2)C)Cc1ccc(cc1)OCc1ccccc1
- InChi: 1S/C42H47N5O8/c1-27(36(48)45-35(37(49)43-25-29-13-7-5-8-14-29)24-42(53)32-17-11-12-18-33(32)46-39(42)51)44-38(50)34(47-40(52)55-41(2,3)4)23-28-19-21-31(22-20-28)54-26-30-15-9-6-10-16-30/h5-22,27,34-35,53H,23-26H2,1-4H3,(H,43,49)(H,44,50)(H,45,48)(H,46,51)(H,47,52)/t27-,34-,35-,42+/m0/s1
- InChiKey: LEFDHTPNDGQXKD-KUNNGYQLSA-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, 1 | Starlite/ChEMBL | References |
| Saccharomyces cerevisiae | proteasome core particle subunit beta 5 | Starlite/ChEMBL | References |
| Homo sapiens | proteasome (prosome, macropain) subunit, beta type, 2 | 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 % |
| 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 % |
Obtained from network model
Ranking Plot
Putative Targets List
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 3190 nM | Inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay | ChEMBL. | 23540790 |
| IC50 (binding) | = 7160 nM | Inhibition of trypsin-like activity of human constitutive 20s proteasome beta-2 subunit using Boc-LRR-AMC as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay | ChEMBL. | 23540790 |
| IC50 (binding) | = 11520 nM | Inhibition of postacid activity of human constitutive 20s proteasome beta-1 subunit using Z-LLE-betaNA as substrate assessed as remaining activity incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay | ChEMBL. | 23540790 |
| IC50 (binding) | = 1.5 uM | Inhibition of chymotrypsin-like activity of yeast 20S proteasome beta-5 subunit using Suc-LLVY-AMC as substrate measured up to 45 mins by fluorescence assay | ChEMBL. | 23540790 |
| IC50 (binding) | = 7.97 uM | Inhibition of chymotrypsin-like activity of proteasome beta-5 subunit in HEK293 cells using Suc-LLVY-Glo as substrate incubated for 2 hrs prior to substrate addition measured after 10 mins by cell-based proteasome-Glo beta5 assay | ChEMBL. | 23540790 |
| IC50 (binding) | = 16 uM | Inhibition of postacid activity of 20s proteasome beta-1 subunit in HEK293 cells using Z-nLPnLD-Glo as substrate incubated for 2 hrs prior to substrate addition measured after 10 mins by cell-based proteasome-Glo beta1 assay | ChEMBL. | 23540790 |
| Inhibition (binding) | Inhibition of human calpain 1 using Suc-LLVY-AMC as substrate assessed as remaining enzyme activity at 20 uM incubated for 5 mins prior to substrate addition measured for 30 mins by fluorescence assay | ChEMBL. | 23540790 | |
| Inhibition (binding) | Inhibition of human cathepsin B using Suc-LLVY-AMC as substrate assessed as remaining enzyme activity at 20 uM incubated for 15 mins prior to substrate addition measured for 30 mins by fluorescence assay | ChEMBL. | 23540790 | |
| Ki (binding) | = 2430 nM | Mixed type inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as inhibition constant for dissociation of enzyme-inhibitor complex incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay | ChEMBL. | 23540790 |
| Ki (binding) | = 5030 nM | Mixed type inhibition of chymotrypsin-like activity of human constitutive 20s proteasome beta-5 subunit using Suc-LLVY-AMC as substrate assessed as inhibition constant for dissociation of enzyme-substrate-inhibitor complex incubated for 15 mins prior to substrate addition measured after 45 mins by fluorescence assay | ChEMBL. | 23540790 |
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: CHEMBL2337849
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.