Compound Detail
CHEMBL4648403
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Basic Information
| ChEMBL ID | CHEMBL4648403 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKCVRCXZHUTVLI-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
4.03
ALogP
9
HBA
2
HBD
134.8
PSA (Ų)
0.31
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.03 | 4.03 | 94300.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.01 | 4.01 | 96600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 94300.0 | nM | 4.03 | Antiproliferative activity in human MDA-MB-231 cells assessed as inhibition of c... | 32061484 |
| MCF7 | IC50 | = | 96600.0 | nM | 4.01 | Antiproliferative activity in human MCF7 cells assessed as inhibition of cell vi... | 32061484 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32061484 | 10.1016/j.bmc.2020.115345 | A549 | 1 |
| 32061484 | 10.1016/j.bmc.2020.115345 | MCF7 | 1 |
| 32061484 | 10.1016/j.bmc.2020.115345 | MDA-MB-231 | 1 |
| 32061484 | 10.1016/j.bmc.2020.115345 | Vero | 1 |
Data from ChEMBL 36 via Core Engine