Compound Detail
CHEMBL3601396
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COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CNC(=O)C4)CC3)cc1)C(=O)C2
Basic Information
| ChEMBL ID | CHEMBL3601396 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRRNCSBXYMOEJA-JZVKYIDCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
631.2
MW (Da)
6.20
ALogP
6
HBA
1
HBD
74.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumour suppressor p53/oncoprotein Mdm2 CHEMBL1907611 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tumour suppressor p53/oncoprotein Mdm2 | IC50 | = | 1.7 | nM | 8.77 | Inhibition of MDM2/p53 interaction (unknown origin) using biotinylated MDM2 and ... | 26181851 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26181851 | 10.1021/acs.jmedchem.5b00810 | No relevant target | 1 |
| 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