Compound Detail
CHEMBL5267448
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
Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OC[C@H]1CN(C(=O)C2(F)CC2)CCN31
Basic Information
| ChEMBL ID | CHEMBL5267448 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XYVHSSMQOFJEEO-GDBMZVCRSA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
2
Publications
0
Known Names
Molecular Properties
529.5
MW (Da)
5.10
ALogP
6
HBA
1
HBD
70.6
PSA (Ų)
0.46
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2100.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 1099.07 | nM | Mus musculus |
| MRT | 2.59 | hr | Mus musculus |
| T1/2 | 2.34 | hr | Mus musculus |
| Tmax | 1.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1.7 | nM | 8.77 | Inhibition of SOS1/KRAS G13D mutant protein-protein interaction in human DLD-1 c... | 36384290 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36384290 | 10.1021/acs.jmedchem.2c01517 | ADMET | 6 |
| 36384290 | 10.1021/acs.jmedchem.2c01517 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine