Compound Detail
CHEMBL568553
GRASSYSTATIN B Enter ChEMBL ID:
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CC[C@H](NC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](OC(=O)[C@@H](OC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C)[C@@H](C)O)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL568553 |
| Name | GRASSYSTATIN B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICOVQVRWYNMTQP-UXVOKYIZSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
1188.5
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin E CHEMBL3092 | IC50 | 9.45 | 9.425 | 0.4 | 2 |
| Cathepsin D CHEMBL2581 | IC50 | 8.14 | 8.14 | 7.3 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 5.65 | 5.65 | 2230.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 9 CHEMBL5982 | IC50 | 4.07 | 4.07 | 85500.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028 | IC50 | 4.06 | 4.06 | 87200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin E | IC50 | = | 0.354 | nM | 9.45 | Inhibition of cathepsin E | 19715320 |
| Cathepsin E | IC50 | = | 0.4 | nM | 9.4 | Inhibition of recombinant human C-terminal His10-tagged cathepsin E (Gln18 to Pr... | 29087712 |
| Cathepsin D | IC50 | = | 7.3 | nM | 8.14 | Inhibition of human liver cathepsin D using Mca-Gly-Lys-Pro-Ile-Leu-PhePhe-Arg-L... | 29087712 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 2230.0 | nM | 5.65 | Inhibition of TACE | 19715320 |
| Disintegrin and metalloproteinase domain-containing protein 9 | IC50 | = | 85500.0 | nM | 4.07 | Inhibition of ADAM9 | 19715320 |
| Disintegrin and metalloproteinase domain-containing protein 10 | IC50 | = | 87200.0 | nM | 4.06 | Inhibition of ADAM10 | 19715320 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19715320 | 10.1021/jm9009394 | Unchecked | 1 |
| 19715320 | 10.1021/jm9009394 | Cathepsin E | 1 |
| 19715320 | 10.1021/jm9009394 | Disintegrin and metalloproteinase domain-containing protein 9 | 1 |
| 19715320 | 10.1021/jm9009394 | Disintegrin and metalloproteinase domain-containing protein 10 | 1 |
| 19715320 | 10.1021/jm9009394 | Disintegrin and metalloproteinase domain-containing protein 17 | 1 |
| 29087712 | 10.1021/acs.jnatprod.7b00551 | Cathepsin D | 1 |
| 29087712 | 10.1021/acs.jnatprod.7b00551 | Cathepsin E | 1 |
| 29087712 | 10.1021/acs.jnatprod.7b00551 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine