Compound Detail
CHEMBL3889694
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CN(C)C/C=C/C(=O)N[C@H]1CC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
Basic Information
| ChEMBL ID | CHEMBL3889694 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SYFFKWAKQHJCOM-YEALQQFWSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
511.6
MW (Da)
4.59
ALogP
8
HBA
2
HBD
111.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.85 | 8.85 | 1.4 | 2 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.08 | 7.08 | 83.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 1.4 | nM | 8.85 | HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 1.4 | nM | 8.85 | In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... | - |
| Epidermal growth factor receptor | IC50 | = | 83.4 | nM | 7.08 | HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... | - |
| Epidermal growth factor receptor | IC50 | = | 83.4 | nM | 7.08 | In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... | - |
Data from ChEMBL 36 via Core Engine