Compound Detail
CHEMBL569445
GRASSYSTATIN C Enter ChEMBL ID:
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CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](O)[C@@H](C)CC)C(=O)NCC(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
Basic Information
| ChEMBL ID | CHEMBL569445 |
| Name | GRASSYSTATIN C |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRTPOZWNLFMWPB-YQGVOMCUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
987.2
MW (Da)
1.18
ALogP
12
HBA
7
HBD
287.2
PSA (Ų)
0.06
QED
3
Ro5 Violations
29
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cathepsin E CHEMBL3092 | IC50 | 7.37 | 7.37 | 42.9 | 1 |
| Cathepsin D CHEMBL2581 | IC50 | 5.79 | 5.79 | 1620.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 4.54 | 4.54 | 28600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cathepsin E | IC50 | = | 42.9 | nM | 7.37 | Inhibition of cathepsin E | 19715320 |
| Cathepsin D | IC50 | = | 1620.0 | nM | 5.79 | Inhibition of cathepsin D | 19715320 |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 28600.0 | nM | 4.54 | Inhibition of TACE | 19715320 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19715320 | 10.1021/jm9009394 | Unchecked | 1 |
| 19715320 | 10.1021/jm9009394 | Cathepsin D | 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 |
Data from ChEMBL 36 via Core Engine