Compound Detail
CHEMBL2402732
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CC(C)(C)C[C@@H]1N[C@@H](C(=O)Nc2ccc(C(=O)O)cn2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
Basic Information
| ChEMBL ID | CHEMBL2402732 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCLGOJLRKLTZEP-PSAGRBGJSA-N |
6
Targets
6
Activities
1
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
587.5
MW (Da)
6.33
ALogP
5
HBA
3
HBD
115.1
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.64
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 7.64 | 7.64 | 23.0 | 1 |
| SJSA-1 CHEMBL2366298 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| RKO CHEMBL614879 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 4.95 | 4.95 | 11200.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 4.86 | 4.86 | 13800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.29 | ug.hr/mL/mg/kg | Mus musculus |
| CL | 29.7 | mL.min-1.kg-1 | Mus musculus |
| CL | 8.9 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 5106.82 | nM | Mus musculus |
| F | 53.0 | % | Mus musculus |
| T1/2 | 1.03 | 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 | = | 23.0 | nM | 7.64 | Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of i... | 23808545 |
| SJSA-1 | IC50 | = | 50.0 | nM | 7.3 | Cytotoxicity against human SJSA1 cells expressing wild type p53 assessed as grow... | 23808545 |
| HCT-116 | IC50 | = | 90.0 | nM | 7.05 | Cytotoxicity against human HCT116 cells expressing wild type p53 assessed as gro... | 23808545 |
| RKO | IC50 | = | 400.0 | nM | 6.4 | Cytotoxicity against human RKO cells expressing wild type p53 assessed as growth... | 23808545 |
| MDA-MB-435 | IC50 | = | 11200.0 | nM | 4.95 | Cytotoxicity against human MDA-MB-435 cells expressing p53 mutant assessed as gr... | 23808545 |
| SW480 | IC50 | = | 13800.0 | nM | 4.86 | 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 |
Data from ChEMBL 36 via Core Engine