Compound Detail
CHEMBL3902180
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Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)/C=C/CN2CCOCC2)C1
Basic Information
| ChEMBL ID | CHEMBL3902180 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MADROAFGGPUYNI-WEVVVXLNSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
539.6
MW (Da)
3.92
ALogP
9
HBA
1
HBD
111.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.25 | 8.25 | 5.6 | 2 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.49 | 6.49 | 326.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 5.6 | nM | 8.25 | HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 5.6 | nM | 8.25 | In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... | - |
| Epidermal growth factor receptor | IC50 | = | 326.0 | nM | 6.49 | HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... | - |
| Epidermal growth factor receptor | IC50 | = | 326.0 | nM | 6.49 | In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... | - |
Data from ChEMBL 36 via Core Engine