Compound Detail
CHEMBL5182553
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CN1CCC(c2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)Nc3nccs3)c3cccc(F)c3)C4)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL5182553 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKVLBBZOVBQIBD-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
4
PK Parameters
3
Publications
0
Known Names
Molecular Properties
540.7
MW (Da)
6.09
ALogP
5
HBA
1
HBD
65.5
PSA (Ų)
0.32
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| BaF3 CHEMBL614524 | IC50 | 7.7 | 6.83 | 20.0 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1002.0 | ng.hr.mL-1 | Mus musculus |
| CL | 13.9 | mL.min-1.kg-1 | Mus musculus |
| F | 4.0 | % | Mus musculus |
| T1/2 | 3.1 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.2 | nM | 9.7 | Inhibition of his-GST tagged human EGFR L858R/T790M double mutant expressed in i... | 35378251 |
| BaF3 | IC50 | = | 20.0 | nM | 7.7 | Antiproliferative activity against mouse BaF3 cells harboring EGFR L858R/T790M d... | 35378251 |
| BaF3 | IC50 | = | 152.0 | nM | 6.82 | Antiproliferative activity against mouse BaF3 cells harboring EGFR L858R/T790M/C... | 35378251 |
| BaF3 | IC50 | = | 1070.0 | nM | 5.97 | 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 | 3 |
| 35378251 | 10.1016/j.bmcl.2022.128718 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine