Compound Detail
CHEMBL5639998
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COC(=O)N1CCN2c3cc4c(N[C@H](C)c5cccc(C(F)F)c5F)nnc(C)c4cc3OC[C@H]2C1
Basic Information
| ChEMBL ID | CHEMBL5639998 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICRRXLRPEKVVDT-UKRRQHHQSA-N |
2
Targets
4
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
501.5
MW (Da)
4.84
ALogP
7
HBA
1
HBD
79.8
PSA (Ų)
0.55
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.96
Ki 1 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Son of sevenless homolog 1 CHEMBL2079846 | IC50 | 8.96 | 8.88 | 1.1 | 2 |
| Son of sevenless homolog 1 CHEMBL2079846 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 7.37 | 7.37 | 43.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 1.7 | mL.min-1.kg-1 | Mus musculus |
| F | 65.8 | % | Mus musculus |
| T1/2 | 6.4 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Son of sevenless homolog 1 | IC50 | = | 1.1 | nM | 8.96 | Inhibition of SOS1 (unknown origin) by HTRF assay | 37778239 |
| Son of sevenless homolog 1 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of SOS1 in human Calu-1 cells assessed as reduction in pERK level inc... | 37778239 |
| Son of sevenless homolog 1 | Ki | = | 3.9 | nM | 8.41 | Binding affinity to SOS1 (unknown origin) assessed as inhibition constant by HTR... | 37778239 |
| MIA PaCa-2 | IC50 | = | 43.0 | nM | 7.37 | Antiproliferative activity against human MIA PaCa-2 cells harboring KRAS G12C mu... | 37778239 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37778239 | 10.1016/j.ejmech.2023.115828 | MIA PaCa-2 | 4 |
| 37778239 | 10.1016/j.ejmech.2023.115828 | ADMET | 4 |
| 37778239 | 10.1016/j.ejmech.2023.115828 | Son of sevenless homolog 1 | 3 |
| 37778239 | 10.1016/j.ejmech.2023.115828 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine