Compound Detail
CHEMBL5290978
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CC(=O)N1CCN2c3cc4c(N[C@H](C)c5cccc(C(F)F)c5F)nc(C)nc4cc3OC[C@H]2C1
Basic Information
| ChEMBL ID | CHEMBL5290978 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RSEWFMXCMHFDMS-CZUORRHYSA-N |
2
Targets
2
Activities
1
Assay Types
10
PK Parameters
5
Publications
0
Known Names
Molecular Properties
485.5
MW (Da)
4.62
ALogP
6
HBA
1
HBD
70.6
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.62
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 148.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 601.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 130.58 | nM | Mus musculus |
| Cmax | 556.12 | nM | Mus musculus |
| MRT | 1.9 | hr | Mus musculus |
| MRT | 1.93 | hr | Mus musculus |
| T1/2 | 1.87 | hr | Mus musculus |
| T1/2 | 2.14 | hr | Mus musculus |
| Tmax | 0.33 | hr | Mus musculus |
| Tmax | 0.25 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2.4 | nM | 8.62 | Inhibition of SOS1/KRAS G13D mutant protein-protein interaction in human DLD-1 c... | 36384290 |
| SOS1-KRAS | IC50 | = | 6.3 | nM | 8.2 | Inhibition of human recombinant SOS1 (residue 564-1049)/KRAS G12C mutant protein... | 36384290 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36384290 | 10.1021/acs.jmedchem.2c01517 | ADMET | 13 |
| 36384290 | 10.1021/acs.jmedchem.2c01517 | SOS1-KRAS | 1 |
| 36384290 | 10.1021/acs.jmedchem.2c01517 | Unchecked | 1 |
| 36384290 | 10.1021/acs.jmedchem.2c01517 | NCI-H358 | 1 |
| 36384290 | 10.1021/acs.jmedchem.2c01517 | MIA PaCa-2 | 1 |
Data from ChEMBL 36 via Core Engine