Compound Detail
CHEMBL1172773
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C=CC(=O)Nc1ccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)cc1
Basic Information
| ChEMBL ID | CHEMBL1172773 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKJLYFQDEGKIAY-HSZRJFAPSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
476.5
MW (Da)
5.83
ALogP
6
HBA
3
HBD
100.3
PSA (Ų)
0.24
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.09 | 7.09 | 82.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.41 | 6.41 | 394.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 82.0 | nM | 7.09 | Inhibition of GST-tagged EGFR expressed in Escherichia coli | 20550212 |
| NON-PROTEIN TARGET | IC50 | = | 394.0 | nM | 6.41 | Antiproliferative activity against human HCC827 cells after 96 hrs by MTS assay | 20550212 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20550212 | 10.1021/jm1000198 | Epidermal growth factor receptor | 2 |
| 20550212 | 10.1021/jm1000198 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine