Compound Detail
CHEMBL5184087
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
COCCN1CCN2c3cc4c(N[C@H](C)c5cccc(C(F)F)c5F)nc(C)nc4cc3OCC[C@H]2C1
Basic Information
| ChEMBL ID | CHEMBL5184087 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNBUCNKDMDMDFM-AEFFLSMTSA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
2
Publications
0
Known Names
Molecular Properties
515.6
MW (Da)
5.11
ALogP
7
HBA
1
HBD
62.8
PSA (Ų)
0.47
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Son of sevenless homolog 1 CHEMBL2079846 | IC50 | 7.96 | 7.96 | 11.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5420.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 839.83 | nM | Mus musculus |
| MRT | 8.31 | hr | Mus musculus |
| T1/2 | 7.23 | hr | Mus musculus |
| Tmax | 5.67 | 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 | = | 11.0 | nM | 7.96 | Inhibition of SOS1 in human DLD-1 cells assessed as reduction in ERK phosphoryla... | 36173339 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36173339 | 10.1021/acs.jmedchem.2c00986 | ADMET | 6 |
| 36173339 | 10.1021/acs.jmedchem.2c00986 | Son of sevenless homolog 1 | 1 |
Data from ChEMBL 36 via Core Engine