Compound Detail
CHEMBL1243081
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Cc1c(O)cccc1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/C(=O)n1cccc1)CC(C)C
Basic Information
| ChEMBL ID | CHEMBL1243081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HUWYDAZASMZFSQ-LTSUMISSSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
566.7
MW (Da)
4.61
ALogP
6
HBA
4
HBD
129.5
PSA (Ų)
0.25
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.19 | 6.4367 | 65.0 | 3 |
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 PGPH catalytic activity of 20S proteasome beta2 in human LCL cells... | 20687609 |
| Unchecked | IC50 | = | 135.0 | nM | 6.87 | Inhibition of PGPH catalytic activity of 20S proteasome beta2 in human LCL cells... | 20687609 |
| Unchecked | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of chymotrypsin-like activity of 20S proteasome beta2 in human LCL ce... | 20687609 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20687609 | 10.1021/jm100122e | Unchecked | 6 |
| 20687609 | 10.1021/jm100122e | No relevant target | 1 |
| 20687609 | 10.1021/jm100122e | ADMET | 1 |
| 20687609 | 10.1021/jm100122e | JIYOYE | 1 |
Data from ChEMBL 36 via Core Engine