Compound Detail
CHEMBL3926657
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Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)nn2C1CCCN(C(=O)/C=C/c2c[nH]cn2)C1
Basic Information
| ChEMBL ID | CHEMBL3926657 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HDANHRSDLMCNQU-JLHYYAGUSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
506.6
MW (Da)
4.47
ALogP
8
HBA
2
HBD
127.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.65 | 7.65 | 22.2 | 2 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 6.31 | 6.31 | 487.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 22.2 | nM | 7.65 | HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 22.2 | nM | 7.65 | In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... | - |
| Epidermal growth factor receptor | IC50 | = | 487.6 | nM | 6.31 | HotSpot kinase assay: IC50s were determined using the in vitro HotSpot kinase as... | - |
| Epidermal growth factor receptor | IC50 | = | 487.6 | nM | 6.31 | In Vitro HotSpot Kinase Assay: IC50s were determined using the in vitro HotSpot ... | - |
Data from ChEMBL 36 via Core Engine