Compound Detail
CHEMBL4108825
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Nc1nccn2c([C@@H]3CC[C@H]4COCC(=O)N4C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c12
Basic Information
| ChEMBL ID | CHEMBL4108825 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKMPSGMVJMNBLT-WBVHZDCISA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
569.5
MW (Da)
3.89
ALogP
8
HBA
2
HBD
127.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 10.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 10.0 | 8.8175 | 0.1 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.1 | nM | 10.0 | Inhibition of recombinant full length BTK (unknown origin) expressed in baculovi... | 32738973 |
| Tyrosine-protein kinase BTK | IC50 | = | 0.12 | nM | 9.92 | LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance ... | - |
| Tyrosine-protein kinase BTK | IC50 | = | 5.8 | nM | 8.24 | Inhibition of BTK in human PBMC assessed as reduction in cell surface CD69 expre... | 32738973 |
| Tyrosine-protein kinase BTK | IC50 | = | 78.0 | nM | 7.11 | Inhibition of BTK in human whole blood assessed as reduction in cell surface CD6... | 32738973 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32738973 | 10.1016/j.bmcl.2020.127390 | Tyrosine-protein kinase BTK | 3 |
Data from ChEMBL 36 via Core Engine