Compound Detail
CHEMBL3608433
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C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C4CCN(C)C4)nc3OC)c3ncn(C(C)C)c3n2)C[C@H]1F
Basic Information
| ChEMBL ID | CHEMBL3608433 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BSFRRHNDBNCWNZ-YJEKIOLLSA-N |
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
512.6
MW (Da)
2.06
ALogP
11
HBA
2
HBD
118.3
PSA (Ų)
0.44
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.7 | 8.118 | 2.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 2.0 | nM | 8.7 | Inhibition of EGFR E746-A750 deletion mutant in human PC9 cells assessed as inhi... | 26191356 |
| Epidermal growth factor receptor | IC50 | = | 3.0 | nM | 8.52 | Inhibition of EGFR deletion/T790M mutant in human PC9-DRH cells assessed as inhi... | 26191356 |
| Epidermal growth factor receptor | IC50 | = | 5.0 | nM | 8.3 | Inhibition of EGFR L858R mutant in human H3255 cells assessed as inhibition of p... | 26191356 |
| Epidermal growth factor receptor | IC50 | = | 6.0 | nM | 8.22 | Inhibition of EGFR L858R/T790M double mutant in human H1975 cells assessed as in... | 26191356 |
| Epidermal growth factor receptor | IC50 | = | 142.0 | nM | 6.85 | Inhibition of wild type EGFR in human A549 cells assessed as inhibition of phosp... | 26191356 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26191356 | 10.1021/acsmedchemlett.5b00231 | Epidermal growth factor receptor | 5 |
Data from ChEMBL 36 via Core Engine