Compound Detail
CHEMBL4441072
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Basic Information
| ChEMBL ID | CHEMBL4441072 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDTPAPCDHPQTGX-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
446.6
MW (Da)
3.30
ALogP
5
HBA
1
HBD
92.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.61
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HGC-27 CHEMBL1075463 | IC50 | 8.61 | 8.61 | 2.5 | 1 |
| HepG2 CHEMBL395 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
| Proteasome Macropain subunit MB1 CHEMBL4662 | IC50 | 6.64 | 6.64 | 230.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HGC-27 | IC50 | = | 2.47 | nM | 8.61 | Antiproliferative activity against human HGC27 cells after 72 hrs by MTT assay | 30391816 |
| HepG2 | IC50 | = | 2.87 | nM | 8.54 | Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay | 30391816 |
| Proteasome Macropain subunit MB1 | IC50 | = | 230.0 | nM | 6.64 | Inhibition of human chymotrypsin-like activity of 20S constitutive proteasome us... | 30391816 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30391816 | 10.1016/j.ejmech.2018.10.056 | Proteasome subunit beta type-8 | 1 |
| 30391816 | 10.1016/j.ejmech.2018.10.056 | Proteasome Macropain subunit | 1 |
| 30391816 | 10.1016/j.ejmech.2018.10.056 | Proteasome component C5 | 1 |
| 30391816 | 10.1016/j.ejmech.2018.10.056 | Proteasome Macropain subunit MB1 | 1 |
| 30391816 | 10.1016/j.ejmech.2018.10.056 | HepG2 | 1 |
| 30391816 | 10.1016/j.ejmech.2018.10.056 | HGC-27 | 1 |
| 30391816 | 10.1016/j.ejmech.2018.10.056 | RPMI-8226 | 1 |
| 30391816 | 10.1016/j.ejmech.2018.10.056 | MM1.S | 1 |
| 30391816 | 10.1016/j.ejmech.2018.10.056 | MV4-11 | 1 |
Data from ChEMBL 36 via Core Engine