Compound Detail
CHEMBL3601320
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CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C[C@H]3CC[C@H](N)CC3)cc1)C2c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL3601320 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKIPMVCPPOTZLF-TWZRQJNISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
576.2
MW (Da)
7.16
ALogP
5
HBA
1
HBD
68.0
PSA (Ų)
0.29
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumour suppressor p53/oncoprotein Mdm2 CHEMBL1907611 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 8.43 | 8.43 | 3.7 | 1 |
| Protein Mdm4 CHEMBL1255126 | IC50 | 5.39 | 5.39 | 4040.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tumour suppressor p53/oncoprotein Mdm2 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of MDM2/p53 interaction (unknown origin) using biotinylated MDM2 and ... | 26181851 |
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 3.7 | nM | 8.43 | Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p5... | - |
| Protein Mdm4 | IC50 | = | 4040.0 | nM | 5.39 | Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p5... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26181851 | 10.1021/acs.jmedchem.5b00810 | SJSA-1 | 1 |
| 26181851 | 10.1021/acs.jmedchem.5b00810 | Tumour suppressor p53/oncoprotein Mdm2 | 1 |
Data from ChEMBL 36 via Core Engine