Compound Detail
CHEMBL4451741
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(CO)CO1
Basic Information
| ChEMBL ID | CHEMBL4451741 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GJCLSMLUWFQTQP-NZTKNTHTSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
735.9
MW (Da)
1.56
ALogP
9
HBA
5
HBD
178.7
PSA (Ų)
0.12
QED
1
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 8.68 | 8.68 | 2.1 | 1 |
| NCI-H23 CHEMBL614997 | IC50 | 7.53 | 7.53 | 29.4 | 1 |
| NCI-H727 CHEMBL1075545 | IC50 | 7.21 | 7.21 | 61.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.97 | 6.97 | 106.2 | 1 |
| Proteasome subunit beta type-9 CHEMBL1944495 | IC50 | 6.13 | 6.13 | 743.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proteasome Macropain subunit MB1 | IC50 | = | 2.1 | nM | 8.68 | Inhibition of 20S proteasome beta5 subunit in human RPMI8226 cell lysate using S... | 30964987 |
| NCI-H23 | IC50 | = | 29.4 | nM | 7.53 | Cytotoxicity against human NCI-H23 cells after 72 hrs by CellTiter 96 AQueous on... | 30964987 |
| NCI-H727 | IC50 | = | 61.0 | nM | 7.21 | Cytotoxicity against human NCI-H727 cells after 72 hrs by CellTiter 96 AQueous o... | 30964987 |
| Unchecked | IC50 | = | 106.2 | nM | 6.97 | Cytotoxicity against human RPMI8226/Cfzr cells after 72 hrs by CellTiter 96 AQue... | 30964987 |
| Proteasome subunit beta type-9 | IC50 | = | 743.5 | nM | 6.13 | Inhibition of purified human 20S immunoproteasome beta1 subunit using Ac-Pro-Ala... | 30964987 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30964987 | 10.1021/acs.jmedchem.8b01943 | NCI-H727 | 2 |
| 30964987 | 10.1021/acs.jmedchem.8b01943 | Unchecked | 2 |
| 30964987 | 10.1021/acs.jmedchem.8b01943 | NCI-H23 | 1 |
| 30964987 | 10.1021/acs.jmedchem.8b01943 | Proteasome Macropain subunit MB1 | 1 |
| 30964987 | 10.1021/acs.jmedchem.8b01943 | Proteasome subunit beta type-9 | 1 |
| 30964987 | 10.1021/acs.jmedchem.8b01943 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine