Compound Detail
CHEMBL4114097
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CCOc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@@H]3N(C2)C(=O)CC3(C)C)n2ccnc(N)c12
Basic Information
| ChEMBL ID | CHEMBL4114097 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWLHEDQZZCBBIH-GCJKJVERSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
607.6
MW (Da)
5.55
ALogP
8
HBA
2
HBD
127.7
PSA (Ų)
0.29
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.2 | nM | 9.7 | LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance ... | - |
Data from ChEMBL 36 via Core Engine