Compound Detail
CHEMBL4469081
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COC[C@@H]1NC(=O)c2cnn(C)c2CCCCCCOC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4469081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMNCIGBYUYBJMJ-ZUHGBKBGSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
583.7
MW (Da)
0.87
ALogP
9
HBA
3
HBD
153.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MM1.S CHEMBL4296471 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| RPMI-8226 CHEMBL614882 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MM1.S | IC50 | = | 2.0 | nM | 8.7 | Antiproliferative activity against human MM1S cells after 72 hrs by MTS assay | 30265557 |
| RPMI-8226 | IC50 | = | 3.0 | nM | 8.52 | Antiproliferative activity against human RPMI8226 cells after 72 hrs by MTS assa... | 30265557 |
| MV4-11 | IC50 | = | 3.0 | nM | 8.52 | Antiproliferative activity against human MV4-11 cells after 72 hrs by MTS assay | 30265557 |
| Proteasome Macropain subunit MB1 | IC50 | = | 20.0 | nM | 7.7 | Inhibition of human 20S proteasome chymotrypsin-like activity using Suc-Leu-Leu-... | 30265557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30265557 | 10.1021/acs.jmedchem.8b00819 | Proteasome Macropain subunit MB1 | 1 |
| 30265557 | 10.1021/acs.jmedchem.8b00819 | RPMI-8226 | 1 |
| 30265557 | 10.1021/acs.jmedchem.8b00819 | MM1.S | 1 |
| 30265557 | 10.1021/acs.jmedchem.8b00819 | MV4-11 | 1 |
| 30265557 | 10.1021/acs.jmedchem.8b00819 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine