Compound Detail
CHEMBL5532484
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CCC(C)(CC)C[C@@H]1N2CN(c3ccc(C(=O)O)cc3OC)C(=O)[C@H]2[C@H](c2cccc(Cl)c2)[C@]12CNc1cc(Cl)ccc12
Basic Information
| ChEMBL ID | CHEMBL5532484 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DSRZGCAFIVNGMF-IANDGLOUSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
622.6
MW (Da)
7.42
ALogP
5
HBA
2
HBD
82.1
PSA (Ų)
0.27
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.55
Ki 2 meas. best 8.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumour suppressor p53/oncoprotein Mdm2 CHEMBL1907611 | Ki | 8.92 | 8.92 | 1.2 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 7.55 | 7.55 | 28.3 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.78 | 6.78 | 165.0 | 1 |
| Tumour suppressor protein p53/Mdm4 CHEMBL2221344 | Ki | 6.07 | 6.07 | 854.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tumour suppressor p53/oncoprotein Mdm2 | Ki | = | 1.2 | nM | 8.92 | Inhibition of MDM2/p53 (unknown origin) interaction by fluorescence polarization... | 38581730 |
| MOLM-13 | IC50 | = | 28.3 | nM | 7.55 | Antiproliferative activity against human MOLM-13 cells incubated for 2 days by C... | 38581730 |
| HCT-116 | IC50 | = | 165.0 | nM | 6.78 | Antiproliferative activity against human HCT-116 cells incubated for 4 days by C... | 38581730 |
| Tumour suppressor protein p53/Mdm4 | Ki | = | 854.0 | nM | 6.07 | 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