Compound Detail
CHEMBL4111650
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CCc1ccnc(NC(=O)c2ccc(-c3nc([C@@H]4CC[C@H]5CCC(=O)N5C4)n4ccnc(N)c34)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL4111650 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WDYAOTIRWNOXLL-RTWAWAEBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
495.6
MW (Da)
4.06
ALogP
7
HBA
2
HBD
118.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.8 | 9.8 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.16 | nM | 9.8 | LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance ... | - |
Data from ChEMBL 36 via Core Engine