Compound Detail
CHEMBL328253
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Basic Information
| ChEMBL ID | CHEMBL328253 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JBGPUNRDRWVHGJ-XCVCLJGOSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
408.2
MW (Da)
3.65
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
| MCF-12A CHEMBL614322 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 4.36 | 4.36 | 44000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 9000.0 | nM | 5.05 | Inhibitory activity against Wt-MCF7 human breast cell line | 12825923 |
| MDA-MB-435 | IC50 | = | 18000.0 | nM | 4.75 | Inhibitory activity against MDA-MB-435 human breast cell line | 12825923 |
| MCF-12A | IC50 | = | 38000.0 | nM | 4.42 | Inhibitory activity against MCF-12A human breast cell line | 12825923 |
| MDA-MB-231 | IC50 | = | 44000.0 | nM | 4.36 | Inhibitory activity against MDA-MB-231 human breast cell line | 12825923 |
| MCF-10A | IC50 | = | 44000.0 | nM | 4.36 | Inhibitory activity against MCF-10A human breast cell line | 12825923 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12825923 | 10.1021/jm030213+ | MDA-MB-435 | 1 |
| 12825923 | 10.1021/jm030213+ | MDA-MB-231 | 1 |
| 12825923 | 10.1021/jm030213+ | MCF7 | 1 |
| 12825923 | 10.1021/jm030213+ | MCF-10A | 1 |
| 12825923 | 10.1021/jm030213+ | MCF-12A | 1 |
Data from ChEMBL 36 via Core Engine