Compound Detail
CHEMBL5808447
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C[C@H]1CC[C@@H](n2nc(-c3ccc(Oc4ccc(F)cc4F)cc3)c(C(N)=O)c2N)CN1C#N
Basic Information
| ChEMBL ID | CHEMBL5808447 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QVXSDVJDDVFLEM-XJKSGUPXSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
3.81
ALogP
7
HBA
2
HBD
123.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.34 | 8.67 | 0.5 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.46 | nM | 9.34 | Human BTK LanthaScreen Assay: TR-FRET LanthaScreen assays were performed by incu... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 0.46 | nM | 9.34 | LanthaScreen Assay: BTK: TR-FRET LanthaScreen assays were performed by incubatin... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 9.9 | nM | 8.0 | Human BTK LanthaScreen Assay: TR-FRET LanthaScreen assays were performed by incu... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 9.9 | nM | 8.0 | LanthaScreen Assay: BTK: TR-FRET LanthaScreen assays were performed by incubatin... | - |
Data from ChEMBL 36 via Core Engine