Compound Detail
CHEMBL4439079
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Basic Information
| ChEMBL ID | CHEMBL4439079 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUYYQTUZZMAXDO-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
440.5
MW (Da)
3.74
ALogP
7
HBA
1
HBD
91.3
PSA (Ų)
0.55
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Breast carcinoma cell CHEMBL614026 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| BGC-823 CHEMBL614526 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.48 | 5.48 | 3300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Breast carcinoma cell | IC50 | = | 380.0 | nM | 6.42 | Cytotoxicity against patient derived inflammatory breast cancer cell spheroids a... | 30831408 |
| BGC-823 | IC50 | = | 3200.0 | nM | 5.5 | Antiproliferative activity against human BGC823 cells assessed as reduction in c... | 30830783 |
| A549 | IC50 | = | 3300.0 | nM | 5.48 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 30830783 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30831408 | 10.1016/j.ejmech.2019.02.047 | Breast carcinoma cell | 6 |
| 30830783 | 10.1021/acs.jnatprod.9b00018 | A549 | 1 |
| 30830783 | 10.1021/acs.jnatprod.9b00018 | BGC-823 | 1 |
Data from ChEMBL 36 via Core Engine