Compound Detail
CHEMBL2402573
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CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2)[C@@]1(C#N)c1ccc(Cl)cc1
Basic Information
| ChEMBL ID | CHEMBL2402573 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSZGGSIFAMXPIG-CPASSRBFSA-N |
7
Targets
8
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names
Molecular Properties
518.5
MW (Da)
4.17
ALogP
5
HBA
4
HBD
105.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 8.05 | 7.38 | 9.0 | 2 |
| Protein Mdm4 CHEMBL1255126 | IC50 | 6.24 | 6.24 | 580.0 | 1 |
| SJSA-1 CHEMBL2366298 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| RKO CHEMBL614879 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 4.84 | 4.84 | 14400.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.02 | ug.hr/mL/mg/kg | Mus musculus |
| CL | 52.9 | mL.min-1.kg-1 | Mus musculus |
| CL | 18.7 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 964.34 | nM | Mus musculus |
| F | 6.2 | % | Mus musculus |
| T1/2 | 0.44 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 9.0 | nM | 8.05 | Inhibition of MDM2 (unknown origin) | 35420431 |
| E3 ubiquitin-protein ligase Mdm2 | IC50 | = | 196.0 | nM | 6.71 | Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of i... | 23808545 |
| Protein Mdm4 | IC50 | = | 580.0 | nM | 6.24 | Inhibition of MDM4 (unknown origin) | 35420431 |
| SJSA-1 | IC50 | = | 2100.0 | nM | 5.68 | Cytotoxicity against human SJSA1 cells expressing wild type p53 assessed as grow... | 23808545 |
| RKO | IC50 | = | 3000.0 | nM | 5.52 | Cytotoxicity against human RKO cells expressing wild type p53 assessed as growth... | 23808545 |
| HCT-116 | IC50 | = | 3400.0 | nM | 5.47 | Cytotoxicity against human HCT116 cells expressing wild type p53 assessed as gro... | 23808545 |
| MDA-MB-435 | IC50 | = | 14400.0 | nM | 4.84 | Cytotoxicity against human MDA-MB-435 cells expressing p53 mutant assessed as gr... | 23808545 |
| SW480 | IC50 | = | 30000.0 | nM | 4.52 | Cytotoxicity against human SW480 cells expressing p53 mutant assessed as growth ... | 23808545 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23808545 | 10.1021/jm400487c | Mus musculus | 5 |
| 23808545 | 10.1021/jm400487c | Liver microsomes | 1 |
| 23808545 | 10.1021/jm400487c | MDA-MB-435 | 1 |
| 23808545 | 10.1021/jm400487c | SW480 | 1 |
| 23808545 | 10.1021/jm400487c | HCT-116 | 1 |
| 23808545 | 10.1021/jm400487c | RKO | 1 |
| 23808545 | 10.1021/jm400487c | SJSA-1 | 1 |
| 23808545 | 10.1021/jm400487c | E3 ubiquitin-protein ligase Mdm2 | 1 |
| 35420431 | 10.1021/acs.jmedchem.2c00095 | E3 ubiquitin-protein ligase Mdm2 | 1 |
| 35420431 | 10.1021/acs.jmedchem.2c00095 | Protein Mdm4 | 1 |
Data from ChEMBL 36 via Core Engine