Compound Detail
CHEMBL3647970
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CN(C)C/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1
Basic Information
| ChEMBL ID | CHEMBL3647970 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDIZKFVKMFGLPN-FTUXVVSKSA-N |
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
4.15
ALogP
8
HBA
1
HBD
102.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.96 | 8.744 | 1.1 | 5 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.31 | 7.31 | 48.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 1.1 | nM | 8.96 | HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 1.1 | nM | 8.96 | In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 2.5 | nM | 8.6 | In Vitro Inhibition Assay: Measurements were performed in a reaction volume of 5... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 2.5 | nM | 8.6 | Time-Resolved Fluorescence Resonance Energy Transfer Assay: Btk kinase activity ... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 2.5 | nM | 8.6 | Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay: Btk kinase... | - |
| Epidermal growth factor receptor | IC50 | = | 48.8 | nM | 7.31 | HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... | - |
| Epidermal growth factor receptor | IC50 | = | 48.8 | nM | 7.31 | In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... | - |
Data from ChEMBL 36 via Core Engine