Compound Detail
CHEMBL5558411
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COc1cc(C(=O)O)ccc1N1CN2[C@@H](CC(C)(C)C)[C@@]3(CNc4ccc(Cl)cc43)[C@@H](c3cccc(Cl)c3)[C@@H]2C1=O
Basic Information
| ChEMBL ID | CHEMBL5558411 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SCJSGEGEWQPVSE-PJGOFDOSSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
594.5
MW (Da)
6.64
ALogP
5
HBA
2
HBD
82.1
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.59
Ki 1 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumour suppressor p53/oncoprotein Mdm2 CHEMBL1907611 | Ki | 7.17 | 7.17 | 67.4 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 5.59 | 5.59 | 2583.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.06 | 5.06 | 8621.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tumour suppressor p53/oncoprotein Mdm2 | Ki | = | 67.4 | nM | 7.17 | Inhibition of MDM2/p53 (unknown origin) interaction by fluorescence polarization... | 38581730 |
| MOLM-13 | IC50 | = | 2583.0 | nM | 5.59 | Antiproliferative activity against human MOLM-13 cells incubated for 2 days by C... | 38581730 |
| HCT-116 | IC50 | = | 8621.0 | nM | 5.06 | Antiproliferative activity against human HCT-116 cells incubated for 4 days by C... | 38581730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38581730 | 10.1016/j.ejmech.2024.116366 | Tumour suppressor p53/oncoprotein Mdm2 | 1 |
| 38581730 | 10.1016/j.ejmech.2024.116366 | Tumour suppressor protein p53/Mdm4 | 1 |
| 38581730 | 10.1016/j.ejmech.2024.116366 | HCT-116 | 1 |
| 38581730 | 10.1016/j.ejmech.2024.116366 | MOLM-13 | 1 |
Data from ChEMBL 36 via Core Engine