Compound Detail
CHEMBL5512543
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C=CC(=O)N1CC[C@H](n2cc(-c3ccncc3)c(-c3cccc(/C=C/c4cc5n(n4)CCOC5)c3)n2)C1
Basic Information
| ChEMBL ID | CHEMBL5512543 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AEELJIKVLDJGFM-NPJCXYKHSA-N |
1
Targets
2
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
4.47
ALogP
7
HBA
0
HBD
78.1
PSA (Ų)
0.37
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.58 | 6.08 | 260.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 167.0 | mL.min-1.g-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 260.0 | nM | 6.58 | Inhibition of EGFR D770_N771insSVD mutant (unknown origin) phosphorylation trans... | 38770784 |
| Epidermal growth factor receptor | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of wildtype EGFR (unknown origin) phosphorylation transfected in huma... | 38770784 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38770784 | 10.1021/acs.jmedchem.4c00227 | Epidermal growth factor receptor | 4 |
| 38770784 | 10.1021/acs.jmedchem.4c00227 | ADMET | 2 |
| 38770784 | 10.1021/acs.jmedchem.4c00227 | No relevant target | 1 |
| 38770784 | 10.1021/acs.jmedchem.4c00227 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine