Compound Detail
CHEMBL2402574
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(C)(C)C[C@@H]1N[C@@H](C(=O)NCC[C@H](O)CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
Basic Information
| ChEMBL ID | CHEMBL2402574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSOWFEGZEMCNQZ-UIHIWPSYSA-N |
3
Targets
3
Activities
1
Assay Types
6
PK Parameters
5
Publications
0
Known Names
Molecular Properties
554.5
MW (Da)
4.45
ALogP
5
HBA
4
HBD
105.4
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 7.13 | 7.13 | 74.0 | 1 |
| SJSA-1 CHEMBL2366298 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 4.78 | 4.78 | 16800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.01 | ug.hr/mL/mg/kg | Mus musculus |
| CL | 51.7 | mL.min-1.kg-1 | Mus musculus |
| CL | 19.9 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 541.06 | nM | Mus musculus |
| F | 3.6 | % | Mus musculus |
| T1/2 | 0.52 | 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 | = | 74.0 | nM | 7.13 | Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of i... | 23808545 |
| SJSA-1 | IC50 | = | 2100.0 | nM | 5.68 | Cytotoxicity against human SJSA1 cells expressing wild type p53 assessed as grow... | 23808545 |
| SW480 | IC50 | = | 16800.0 | nM | 4.78 | 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 | SW480 | 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