Compound Detail
CHEMBL5188940
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CCc1cc(Nc2ncc(Br)c(Nc3ccc4c(c3P(C)(C)=O)OCCO4)n2)c(OC)cc1N1CCC(N2CC(N(C)C)C2)CC1
Basic Information
| ChEMBL ID | CHEMBL5188940 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | USQUWNWHXKEUFO-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
5
PK Parameters
3
Publications
0
Known Names
Molecular Properties
714.6
MW (Da)
5.53
ALogP
11
HBA
2
HBD
104.3
PSA (Ų)
0.26
QED
3
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 10.1 | 10.1 | 0.1 | 2 |
| BaF3 CHEMBL614524 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 21017.0 | ng.hr.mL-1 | Mus musculus |
| AUC | 21383.0 | ng.hr.mL-1 | Mus musculus |
| Cmax | 2956.69 | nM | Mus musculus |
| MRT | 6.3 | hr | Mus musculus |
| T1/2 | 4.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 0.08 | nM | 10.1 | Inhibition of EGFR del18/T790M/C797S triple mutant (unknown origin) using TK as ... | 35810715 |
| Epidermal growth factor receptor | IC50 | = | 0.08 | nM | 10.1 | Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using TK as ... | 35810715 |
| BaF3 | IC50 | = | 8.0 | nM | 8.1 | 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