Compound Detail
CHEMBL2402729
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)Nc2ccn(CC(C)(C)O)n2)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
Basic Information
| ChEMBL ID | CHEMBL2402729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQWUVUMPMKZGMR-SYRFEWCISA-N |
6
Targets
6
Activities
1
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
604.5
MW (Da)
6.20
ALogP
6
HBA
3
HBD
103.0
PSA (Ų)
0.30
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase Mdm2 CHEMBL5023 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
| SJSA-1 CHEMBL2366298 | IC50 | 5.88 | 5.88 | 1320.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.85 | 5.85 | 1420.0 | 1 |
| RKO CHEMBL614879 | IC50 | 5.85 | 5.85 | 1420.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 5.2 | 5.2 | 6280.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 5.07 | 5.07 | 8560.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 0.01 | ug.hr/mL/mg/kg | Mus musculus |
| CL | 19.8 | mL.min-1.kg-1 | Mus musculus |
| CL | 4.2 | mL.min-1.kg-1 | Homo sapiens |
| Cmax | 16.54 | nM | Mus musculus |
| F | 1.0 | % | Mus musculus |
| T1/2 | 1.48 | 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 | = | 56.0 | nM | 7.25 | Binding affinity to GST-tagged MDM2 (unknown origin) assessed as inhibition of i... | 23808545 |
| SJSA-1 | IC50 | = | 1320.0 | nM | 5.88 | Cytotoxicity against human SJSA1 cells expressing wild type p53 assessed as grow... | 23808545 |
| HCT-116 | IC50 | = | 1420.0 | nM | 5.85 | Cytotoxicity against human HCT116 cells expressing wild type p53 assessed as gro... | 23808545 |
| RKO | IC50 | = | 1420.0 | nM | 5.85 | Cytotoxicity against human RKO cells expressing wild type p53 assessed as growth... | 23808545 |
| SW480 | IC50 | = | 6280.0 | nM | 5.2 | Cytotoxicity against human SW480 cells expressing p53 mutant assessed as growth ... | 23808545 |
| MDA-MB-435 | IC50 | = | 8560.0 | nM | 5.07 | Cytotoxicity against human MDA-MB-435 cells expressing p53 mutant assessed as gr... | 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