Compound Detail
CHEMBL4446953
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CCOC(=O)/C=C/C(=O)Nc1cccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)c1
Basic Information
| ChEMBL ID | CHEMBL4446953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XREPJMDICXWHAN-YFDWJFFGSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
548.6
MW (Da)
5.76
ALogP
8
HBA
3
HBD
126.6
PSA (Ų)
0.15
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.1 | 6.605 | 79.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 79.0 | nM | 7.1 | Inhibition of GST-tagged human EGFR kinase domain (696 to 1022 residues) using p... | 31560541 |
| Epidermal growth factor receptor | IC50 | = | 779.0 | nM | 6.11 | Inhibition of GST-tagged human EGFR kinase domain I858R/T790M mutant (696 to 102... | 31560541 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31560541 | 10.1021/acs.jmedchem.9b00722 | Epidermal growth factor receptor | 2 |
| 31560541 | 10.1021/acs.jmedchem.9b00722 | NCI-H1975 | 1 |
| 31560541 | 10.1021/acs.jmedchem.9b00722 | HCC827 | 1 |
Data from ChEMBL 36 via Core Engine