Compound Detail
CHEMBL4204498
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C=CC(=O)N1C[C@H](Nc2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)[C@@H](F)C1
Basic Information
| ChEMBL ID | CHEMBL4204498 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UDXYTRLHPLDWEW-KBPBESRZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
2.03
ALogP
9
HBA
2
HBD
105.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | Ki | 7.25 | 7.25 | 56.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | Ki | = | 56.0 | nM | 7.25 | Inhibition of EGFR T790M/L858R double mutant (unknown origin) | 28287730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28287730 | 10.1021/acs.jmedchem.6b01894 | No relevant target | 1 |
| 28287730 | 10.1021/acs.jmedchem.6b01894 | Epidermal growth factor receptor | 1 |
Data from ChEMBL 36 via Core Engine