Compound Detail
CHEMBL255202
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CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)C[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL255202 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKGUIHIEVHNRGD-OSEDVSKHSA-N |
1
Targets
4
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
655.8
MW (Da)
2.31
ALogP
7
HBA
5
HBD
171.8
PSA (Ų)
0.15
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.2 | 6.765 | 63.0 | 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 | = | 63.0 | nM | 7.2 | Inhibition of chymotrypsin-like activity of 20S proteasome | 18294845 |
| Unchecked | IC50 | = | 81.0 | nM | 7.09 | In vivo inhibition of chymotrypsin-like activity of 20S proteasome | 18294845 |
| Unchecked | IC50 | = | 389.0 | nM | 6.41 | Inhibition of trypsin-like activity of 20S proteasome | 18294845 |
| Unchecked | IC50 | = | 436.0 | nM | 6.36 | In vivo inhibition of trypsin-like activity of 20S proteasome | 18294845 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18294845 | 10.1016/j.bmcl.2008.02.016 | Unchecked | 6 |
| 18294845 | 10.1016/j.bmcl.2008.02.016 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine