Compound Detail
CHEMBL4649310
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CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)c1cnccn1)C(=O)[C@@]1(C)CO1
Basic Information
| ChEMBL ID | CHEMBL4649310 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUQDSBNKBWJJPD-PFNDQIBQSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
578.7
MW (Da)
0.81
ALogP
8
HBA
3
HBD
163.0
PSA (Ų)
0.29
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome subunit beta type-9 CHEMBL1944495 | IC50 | 7.16 | 7.155 | 70.0 | 2 |
| Proteasome component C5 CHEMBL4208 | IC50 | 6.23 | 6.23 | 589.9 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.23 | 6.23 | 589.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome subunit beta type-9 | IC50 | = | 70.0 | nM | 7.16 | Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate a... | 32189500 |
| Proteasome subunit beta type-9 | IC50 | = | 70.8 | nM | 7.15 | Inhibition of human 20S proteasome LMP2 using Ac-PAL-AMC as fluorogenic substrat... | 34309393 |
| Proteasome component C5 | IC50 | = | 589.9 | nM | 6.23 | Inhibition of Beta1 subunit in human 20S proteasome using Ac-nLPnLD-AMC as subst... | 32189500 |
| Unchecked | IC50 | = | 589.9 | nM | 6.23 | Inhibition of human 20S proteasome Y using Ac-nLPnLD-AMC as fluorogenic substrat... | 34309393 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32189500 | 10.1021/acs.jmedchem.0c00416 | Proteasome subunit beta type-9 | 5 |
| 32189500 | 10.1021/acs.jmedchem.0c00416 | Mus musculus | 3 |
| 32189500 | 10.1021/acs.jmedchem.0c00416 | BV-2 | 2 |
| 34309393 | 10.1021/acs.jmedchem.1c00291 | Unchecked | 2 |
| 32189500 | 10.1021/acs.jmedchem.0c00416 | Unchecked | 1 |
| 32189500 | 10.1021/acs.jmedchem.0c00416 | Proteasome component C5 | 1 |
| 32189500 | 10.1021/acs.jmedchem.0c00416 | Proteasome subunit beta type-8 | 1 |
| 32189500 | 10.1021/acs.jmedchem.0c00416 | Proteasome Macropain subunit MB1 | 1 |
| 32189500 | 10.1021/acs.jmedchem.0c00416 | ADMET | 1 |
| 32189500 | 10.1021/acs.jmedchem.0c00416 | RPMI-8226 | 1 |
| 32189500 | 10.1021/acs.jmedchem.0c00416 | WI-38 | 1 |
| 34309393 | 10.1021/acs.jmedchem.1c00291 | Proteasome subunit beta type-9 | 1 |
| 34309393 | 10.1021/acs.jmedchem.1c00291 | Proteasome subunit beta type-8 | 1 |
Data from ChEMBL 36 via Core Engine