Compound Detail
CHEMBL4456389
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Cc1ccc(CNC(=O)[C@@H]2COCCCCCCOc3c(cnn3C)C(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N2)cc1
Basic Information
| ChEMBL ID | CHEMBL4456389 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUMRRQQFYWWIJF-DQEYMECFSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
598.8
MW (Da)
2.15
ALogP
8
HBA
4
HBD
152.7
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MM1.S CHEMBL4296471 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 7.26 | 7.26 | 55.0 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 7.24 | 7.24 | 58.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MM1.S | IC50 | = | 23.0 | nM | 7.64 | Antiproliferative activity against human MM1S cells after 72 hrs by MTS assay | 30611983 |
| Proteasome Macropain subunit MB1 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of human hepatic cell derived 20s constitutive proteasome beta5 chymo... | 30611983 |
| MV4-11 | IC50 | = | 55.0 | nM | 7.26 | Antiproliferative activity against human MV4-11 cells after 72 hrs by MTS assay | 30611983 |
| RPMI-8226 | IC50 | = | 58.0 | nM | 7.24 | Antiproliferative activity against human RPMI8226 cells after 72 hrs by MTS assa... | 30611983 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30611983 | 10.1016/j.ejmech.2018.12.072 | Proteasome Macropain subunit MB1 | 1 |
| 30611983 | 10.1016/j.ejmech.2018.12.072 | RPMI-8226 | 1 |
| 30611983 | 10.1016/j.ejmech.2018.12.072 | MV4-11 | 1 |
| 30611983 | 10.1016/j.ejmech.2018.12.072 | MM1.S | 1 |
Data from ChEMBL 36 via Core Engine