Compound Detail
CHEMBL5283813
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CC(=O)N1CCN2c3cc4c(N[C@H](C)c5cc(N)cc(C(F)(F)F)c5)nc(C)nc4cc3OC[C@H]2C1
Basic Information
| ChEMBL ID | CHEMBL5283813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HLRZUCSGYSFJQJ-BFUOFWGJSA-N |
2
Targets
2
Activities
1
Assay Types
5
PK Parameters
4
Publications
0
Known Names
Molecular Properties
500.5
MW (Da)
4.14
ALogP
7
HBA
2
HBD
96.6
PSA (Ų)
0.52
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.37
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 53.5 | ng.hr.mL-1 | Mus musculus |
| Cmax | 17.76 | nM | Mus musculus |
| MRT | 10.1 | hr | Mus musculus |
| T1/2 | 1.49 | hr | Mus musculus |
| Tmax | 1.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SOS1-KRAS | IC50 | = | 4.3 | nM | 8.37 | Inhibition of human recombinant SOS1 (residue 564-1049)/KRAS G12C mutant protein... | 36384290 |
| Unchecked | IC50 | = | 4.7 | nM | 8.33 | 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 | SOS1-KRAS | 1 |
| 36384290 | 10.1021/acs.jmedchem.2c01517 | Unchecked | 1 |
| 36384290 | 10.1021/acs.jmedchem.2c01517 | NCI-H358 | 1 |
Data from ChEMBL 36 via Core Engine