Compound Detail
CHEMBL67885
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COc1ccc2c(c1)C(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)NCc1c(F)cccc1F)CC2=O
Basic Information
| ChEMBL ID | CHEMBL67885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XERVAQYNJKWPRP-CACGZCQESA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
571.7
MW (Da)
4.41
ALogP
5
HBA
3
HBD
113.6
PSA (Ų)
0.33
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Proteasome CHEMBL612443 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| RAW CHEMBL614631 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome | IC50 | = | 140.0 | nM | 6.85 | Inhibition of chymotrypsin-like activity of 20S proteasome | 9871656 |
| Proteasome Macropain subunit MB1 | IC50 | = | 140.0 | nM | 6.85 | Inhibition of chymotrypsin-like activity of 20S proteasome (unknown origin) usin... | 27765408 |
| RAW | IC50 | = | 8000.0 | nM | 5.1 | Antiproliferative activity against murine macrophage (RAW) cell line | 9871656 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9871656 | 10.1016/s0960-894x(98)00015-8 | Proteasome | 1 |
| 9871656 | 10.1016/s0960-894x(98)00015-8 | Calpain 1 | 1 |
| 9871656 | 10.1016/s0960-894x(98)00015-8 | RAW | 1 |
| 27765408 | 10.1016/j.bmc.2016.10.002 | Proteasome Macropain subunit MB1 | 1 |
Data from ChEMBL 36 via Core Engine