Compound Detail
CHEMBL5542517
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COc1cc(C(=O)O)ccc1N1CN2[C@@H](CC(C)(C)C)[C@@]3(CNc4cc(Cl)ccc43)[C@@H](c3cccc(Cl)c3F)[C@@H]2C1=O
Basic Information
| ChEMBL ID | CHEMBL5542517 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GSONCWGPPUGMSG-ULWUHOHFSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
612.5
MW (Da)
6.78
ALogP
5
HBA
2
HBD
82.1
PSA (Ų)
0.33
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.05
Ki 2 meas. best 8.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MOLM-13 CHEMBL3706572 | IC50 | 9.05 | 9.05 | 0.9 | 1 |
| Tumour suppressor p53/oncoprotein Mdm2 CHEMBL1907611 | Ki | 8.51 | 8.51 | 3.1 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.3 | 7.3 | 49.7 | 1 |
| Tumour suppressor protein p53/Mdm4 CHEMBL2221344 | Ki | 5.51 | 5.51 | 3107.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MOLM-13 | IC50 | = | 0.9 | nM | 9.05 | Antiproliferative activity against human MOLM-13 cells incubated for 2 days by C... | 38581730 |
| Tumour suppressor p53/oncoprotein Mdm2 | Ki | = | 3.1 | nM | 8.51 | Inhibition of MDM2/p53 (unknown origin) interaction by fluorescence polarization... | 38581730 |
| HCT-116 | IC50 | = | 49.7 | nM | 7.3 | Antiproliferative activity against human HCT-116 cells incubated for 4 days by C... | 38581730 |
| Tumour suppressor protein p53/Mdm4 | Ki | = | 3107.0 | nM | 5.51 | Inhibition of MDM4/p53 (unknown origin) interaction by fluorescence polarization... | 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