Compound Detail
CHEMBL4204566
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C=CC(=O)N[C@H]1CN(c2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)C[C@@H]1F
Basic Information
| ChEMBL ID | CHEMBL4204566 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRMHXRHXLFRZFM-KBPBESRZSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
413.5
MW (Da)
1.71
ALogP
9
HBA
2
HBD
105.8
PSA (Ų)
0.59
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.15
Ki 1 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | Ki | 6.82 | 6.82 | 152.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.15 | 6.15 | 713.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | Ki | = | 152.0 | nM | 6.82 | Inhibition of EGFR T790M/L858R double mutant (unknown origin) | 28287730 |
| Epidermal growth factor receptor | IC50 | = | 713.0 | nM | 6.15 | Inhibition of EGFR T790M/L858R double mutant phosphorylation in human H1975 cell... | 28287730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28287730 | 10.1021/acs.jmedchem.6b01894 | Epidermal growth factor receptor | 4 |
| 28287730 | 10.1021/acs.jmedchem.6b01894 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine