Compound Detail
CHEMBL5571110
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CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(CN)cc2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL5571110 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGRATUXAJDROPA-NPEUYAIASA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
631.9
MW (Da)
4.38
ALogP
5
HBA
5
HBD
142.4
PSA (Ų)
0.17
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit CHEMBL3492 | Ki | 8.63 | 8.63 | 2.4 | 1 |
| Proteasome Macropain subunit MB1 CHEMBL4662 | Ki | 6.51 | 6.51 | 312.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit | Ki | = | 2.36 | nM | 8.63 | Inhibition of 20S proteasome beta-2 in human erythrocytes using Boc-LRR-AMC as s... | 38704960 |
| Proteasome Macropain subunit MB1 | Ki | = | 312.0 | nM | 6.51 | Inhibition of 20S proteasome beta-5 in human erythrocytes using Suc-LLVY-AMC as ... | 38704960 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38704960 | 10.1016/j.bmc.2024.117733 | Proteasome Macropain subunit MB1 | 1 |
| 38704960 | 10.1016/j.bmc.2024.117733 | Proteasome Macropain subunit | 1 |
| 38704960 | 10.1016/j.bmc.2024.117733 | Proteasome component C5 | 1 |
| 38704960 | 10.1016/j.bmc.2024.117733 | LNCaP | 1 |
| 38704960 | 10.1016/j.bmc.2024.117733 | DU-145 | 1 |
Data from ChEMBL 36 via Core Engine