Compound Detail
CHEMBL5201543
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CN1CCC(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3cc(F)ccc3O)C4)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5201543 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYTVDTWRIZNVEW-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
556.7
MW (Da)
5.80
ALogP
6
HBA
2
HBD
85.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 10.0 | 10.0 | 0.1 | 1 |
| BaF3 CHEMBL614524 | IC50 | 8.22 | 7.76 | 6.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2398.0 | ng.hr.mL-1 | Mus musculus |
| CL | 15.7 | mL.min-1.kg-1 | Mus musculus |
| F | 15.0 | % | Mus musculus |
| T1/2 | 2.3 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.1 | nM | 10.0 | Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in i... | 35378251 |
| BaF3 | IC50 | = | 6.0 | nM | 8.22 | Antiproliferative activity against mouse BaF3 cells harboring EGFR L858R/T790M d... | 35378251 |
| BaF3 | IC50 | = | 50.0 | nM | 7.3 | Antiproliferative activity against mouse BaF3 cells harboring EGFR L858R/T790M d... | 35378251 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35378251 | 10.1016/j.bmcl.2022.128718 | ADMET | 5 |
| 35378251 | 10.1016/j.bmcl.2022.128718 | BaF3 | 2 |
| 35378251 | 10.1016/j.bmcl.2022.128718 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine