Compound Detail
CHEMBL5171547
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Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN(C(=O)[C@@H]2CCOC2)CCN31
Basic Information
| ChEMBL ID | CHEMBL5171547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TWOJWNZJHSSQKH-QRQLOZEOSA-N |
1
Targets
1
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names
Molecular Properties
555.6
MW (Da)
5.02
ALogP
7
HBA
1
HBD
79.8
PSA (Ų)
0.47
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Son of sevenless homolog 1 CHEMBL2079846 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 7490.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 2609.79 | nM | Mus musculus |
| MRT | 2.89 | hr | Mus musculus |
| T1/2 | 2.29 | hr | Mus musculus |
| Tmax | 0.417 | 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 | = | 10.0 | nM | 8.0 | 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 | 12 |
| 36173339 | 10.1021/acs.jmedchem.2c00986 | Son of sevenless homolog 1 | 1 |
| 36173339 | 10.1021/acs.jmedchem.2c00986 | MIA PaCa-2 | 1 |
Data from ChEMBL 36 via Core Engine