Compound Detail
CHEMBL5204749
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CCO[C@@H]1CCN(C2CCN(c3cc(OC)c(Nc4ncc(Br)c(Nc5ccc6c(c5P(C)(C)=O)OCCO6)n4)cc3C)CC2)C1
Basic Information
| ChEMBL ID | CHEMBL5204749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KCVBLVARKIADQN-HSZRJFAPSA-N |
2
Targets
3
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names
Molecular Properties
715.6
MW (Da)
6.14
ALogP
11
HBA
2
HBD
110.3
PSA (Ų)
0.24
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 9.55 | 9.47 | 0.3 | 2 |
| BaF3 CHEMBL614524 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 11104.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 11200.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 1756.49 | nM | Mus musculus |
| MRT | 5.5 | hr | Mus musculus |
| T1/2 | 3.5 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.28 | nM | 9.55 | Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as ... | 35810715 |
| Epidermal growth factor receptor | IC50 | = | 0.41 | nM | 9.39 | Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as ... | 35810715 |
| BaF3 | IC50 | = | 30.0 | nM | 7.52 | Antiproliferative activity against mouse BaF3 cells harboring del18/T790M/C797S ... | 35810715 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35810715 | 10.1016/j.bmc.2022.116907 | ADMET | 5 |
| 35810715 | 10.1016/j.bmc.2022.116907 | Epidermal growth factor receptor | 2 |
| 35810715 | 10.1016/j.bmc.2022.116907 | BaF3 | 1 |
Data from ChEMBL 36 via Core Engine