Compound Detail
CHEMBL5998521
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COc1ccccc1-c1cc(C(=O)/N=c2\[nH]c3cc(CN4CCOCC4)ccc3n2[C@H]2CCC[C@@H](O)C2)ccn1
Basic Information
| ChEMBL ID | CHEMBL5998521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRPVPHHUWGNPLP-BJKOFHAPSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
541.6
MW (Da)
4.09
ALogP
7
HBA
2
HBD
105.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.48 | 7.795 | 3.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 3.3 | nM | 8.48 | Biochemical EGFR Inhibition Assays (5 mM ATP): 5 μL of EGFR enzyme form in assay... | - |
| Epidermal growth factor receptor | IC50 | = | 77.8 | nM | 7.11 | Biochemical EGFR Inhibition Assays (5 mM ATP): 5 μL of EGFR enzyme form in assay... | - |
Data from ChEMBL 36 via Core Engine