Compound Detail
CHEMBL5562043
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Basic Information
| ChEMBL ID | CHEMBL5562043 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLDSFQXROYEABQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
411.5
MW (Da)
3.73
ALogP
6
HBA
2
HBD
95.6
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L02 CHEMBL4296457 | IC50 | 7.37 | 7.37 | 42.2 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 7.24 | 7.24 | 57.2 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.81 | 6.81 | 155.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L02 | IC50 | = | 42.23 | nM | 7.37 | Antiproliferation activity against human L02 cells measured after 72 hrs incubat... | 38781920 |
| MIA PaCa-2 | IC50 | = | 57.2 | nM | 7.24 | Antiproliferation activity against human MIA PaCa-2 cells measured after 72 hrs ... | 38781920 |
| MDA-MB-231 | IC50 | = | 155.4 | nM | 6.81 | Antiproliferation activity against human MDA-MB-231 cells measured after 72 hrs ... | 38781920 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38781920 | 10.1016/j.ejmech.2024.116509 | MDA-MB-231 | 1 |
| 38781920 | 10.1016/j.ejmech.2024.116509 | MIA PaCa-2 | 1 |
| 38781920 | 10.1016/j.ejmech.2024.116509 | NCI-H460 | 1 |
| 38781920 | 10.1016/j.ejmech.2024.116509 | KB | 1 |
| 38781920 | 10.1016/j.ejmech.2024.116509 | L02 | 1 |
Data from ChEMBL 36 via Core Engine