Compound Detail
CHEMBL500747
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COC(=O)/C=C/[C@H](CC(C)C)NC(=O)CC[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)C(=O)NC(=O)[C@H](CO)NC1=O
Basic Information
| ChEMBL ID | CHEMBL500747 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XCFGVNUMPCTUOL-FLDQNOGFSA-N |
1
Targets
4
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
623.8
MW (Da)
-0.16
ALogP
9
HBA
6
HBD
209.1
PSA (Ų)
0.07
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.19 | 6.23 | 65.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 6.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 65.0 | nM | 7.19 | Inhibition of caspase-like activity of 20S proteasome beta 1 subunit by fluorime... | 19250821 |
| Unchecked | IC50 | = | 91.0 | nM | 7.04 | Inhibition of caspase-like activity of 20S proteasome beta 1 subunit by cell bas... | 19250821 |
| Unchecked | IC50 | = | 2980.0 | nM | 5.53 | Inhibition of trypsin-like activity of 20S proteasome beta 2 subunit by fluorime... | 19250821 |
| Unchecked | IC50 | = | 6940.0 | nM | 5.16 | Inhibition of trypsin-like activity of 20S proteasome beta 2 subunit by cell bas... | 19250821 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19250821 | 10.1016/j.bmcl.2009.02.046 | Unchecked | 6 |
| 19250821 | 10.1016/j.bmcl.2009.02.046 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine