Compound Detail
CHEMBL5399988
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Basic Information
| ChEMBL ID | CHEMBL5399988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AJOOTMQPWAHZTN-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
361.4
MW (Da)
4.45
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 2900.0 | nM | 5.54 | Antiproliferative activity against human HepG2 cells incubated for 72 hrs by CCK... | 36063665 |
| MDA-MB-231 | IC50 | = | 4600.0 | nM | 5.34 | Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... | 36063665 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36063665 | 10.1016/j.ejmech.2022.114706 | MDA-MB-231 | 1 |
| 36063665 | 10.1016/j.ejmech.2022.114706 | HepG2 | 1 |
| 36063665 | 10.1016/j.ejmech.2022.114706 | DNA topoisomerase 2-alpha | 1 |
Data from ChEMBL 36 via Core Engine