Compound Detail
CHEMBL3601318
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CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)Cc3ccncc3)cc1)[C@@H]2c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL3601318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNOXGLRIZIHGIA-DHYKOVJISA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
556.1
MW (Da)
7.24
ALogP
5
HBA
0
HBD
54.9
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tumour suppressor p53/oncoprotein Mdm2 CHEMBL1907611 | IC50 | 5.93 | 5.925 | 1171.0 | 2 |
| SJSA-1 CHEMBL2366298 | IC50 | 4.53 | 4.53 | 29600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tumour suppressor p53/oncoprotein Mdm2 | IC50 | = | 1171.0 | nM | 5.93 | Inhibition of MDM2/p53 interaction (unknown origin) using biotinylated MDM2 and ... | 26181851 |
| Tumour suppressor p53/oncoprotein Mdm2 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of p53-MDM2 interaction (unknown origin) by TR-FRET assay | 26141769 |
| SJSA-1 | IC50 | = | 29600.0 | nM | 4.53 | Antiproliferative activity against p53 positive human SJSA1 cells | 26141769 |
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 |
| 26141769 | 10.1016/j.bmcl.2015.06.058 | SJSA-1 | 1 |
| 26141769 | 10.1016/j.bmcl.2015.06.058 | Tumour suppressor p53/oncoprotein Mdm2 | 1 |
| 26141769 | 10.1016/j.bmcl.2015.06.058 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine