Compound Detail
CHEMBL5439846
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Basic Information
| ChEMBL ID | CHEMBL5439846 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MJYSDKLQLDYOSU-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
387.4
MW (Da)
4.10
ALogP
6
HBA
2
HBD
79.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 7.46 | 7.46 | 34.8 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 7.08 | 7.08 | 84.2 | 1 |
| HeLa CHEMBL399 | IC50 | 6.46 | 6.46 | 349.1 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.25 | 6.25 | 562.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 34.8 | nM | 7.46 | Antiproliferative activity against human HepG2 cells assessed as inhibition of c... | 36621138 |
| SK-OV-3 | IC50 | = | 84.2 | nM | 7.08 | Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... | 36621138 |
| HeLa | IC50 | = | 349.1 | nM | 6.46 | Antiproliferative activity against human HeLa cells assessed as inhibition of ce... | 36621138 |
| MDA-MB-231 | IC50 | = | 562.7 | nM | 6.25 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 36621138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36621138 | 10.1016/j.ejmech.2022.115085 | SK-OV-3 | 1 |
| 36621138 | 10.1016/j.ejmech.2022.115085 | HepG2 | 1 |
| 36621138 | 10.1016/j.ejmech.2022.115085 | MDA-MB-231 | 1 |
| 36621138 | 10.1016/j.ejmech.2022.115085 | HeLa | 1 |
| 36621138 | 10.1016/j.ejmech.2022.115085 | B16-F10 | 1 |
| 36621138 | 10.1016/j.ejmech.2022.115085 | A549 | 1 |
Data from ChEMBL 36 via Core Engine