Compound Detail
CHEMBL5284732
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COCCC(=O)N1CCN2c3cc4c(N[C@H](C)c5cccc(C(F)F)c5F)nc(C)nc4cc3OC[C@H]2C1
Basic Information
| ChEMBL ID | CHEMBL5284732 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNBNPQAEWAQGJW-NVXWUHKLSA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
2
Publications
0
Known Names
Molecular Properties
529.6
MW (Da)
4.63
ALogP
7
HBA
1
HBD
79.8
PSA (Ų)
0.48
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.02 | 8.02 | 9.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3340.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 1272.75 | nM | Mus musculus |
| MRT | 3.45 | hr | Mus musculus |
| T1/2 | 3.85 | hr | Mus musculus |
| Tmax | 2.92 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 9.5 | nM | 8.02 | 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