Compound Detail
CHEMBL4217905
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CC(C)(C)C[C@@H]1C=C(C(=O)NCCN2CCOCC2)[C@H](c2cccc(Cl)c2F)[C@]12C(=O)Nc1cc(Cl)ccc12
Basic Information
| ChEMBL ID | CHEMBL4217905 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KVVPUBZAAUAFGG-FKKWDDPCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
574.5
MW (Da)
5.55
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.48
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumour suppressor p53/oncoprotein Mdm2 CHEMBL1907611 | IC50 | 7.48 | 7.48 | 33.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.32 | 5.32 | 4840.0 | 1 |
| SJSA-1 CHEMBL2366298 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tumour suppressor p53/oncoprotein Mdm2 | IC50 | = | 33.03 | nM | 7.48 | Inhibition of human MDM2 (1 to 125 residues) and p53 (unknown origin) interactio... | 30221935 |
| HCT-116 | IC50 | = | 4840.0 | nM | 5.32 | Antiproliferative activity against human HCT116 cells expressing wild type p53 i... | 30221935 |
| SJSA-1 | IC50 | = | 7500.0 | nM | 5.12 | Antiproliferative activity against human SJSA1 cells expressing wild type p53 in... | 30221935 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30221935 | 10.1021/acs.jmedchem.8b01137 | HCT-116 | 2 |
| 30221935 | 10.1021/acs.jmedchem.8b01137 | Tumour suppressor p53/oncoprotein Mdm2 | 1 |
| 30221935 | 10.1021/acs.jmedchem.8b01137 | SJSA-1 | 1 |
| 30221935 | 10.1021/acs.jmedchem.8b01137 | NCI-H1299 | 1 |
Data from ChEMBL 36 via Core Engine