Compound Detail
CHEMBL4111143
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COc1cc(C(=O)Nc2cc(C(F)(F)F)ccn2)ccc1-c1nc([C@@H]2CC[C@H]3CN(C(=O)c4ccncc4)CC(=O)N3C2)n2ccnc(N)c12
Basic Information
| ChEMBL ID | CHEMBL4111143 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RHDVHOMWUQVWPQ-GGAORHGYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
685.7
MW (Da)
4.28
ALogP
10
HBA
2
HBD
160.9
PSA (Ų)
0.27
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.7 | 9.375 | 0.2 | 2 |
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 | Inhibition of BTK (unknown origin) | 35594541 |
| Tyrosine-protein kinase BTK | IC50 | = | 0.89 | nM | 9.05 | LANCE (Lanthanide Chelate Excite) TR-FRET (Time-resolved fluorescence resonance ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35594541 | 10.1021/acs.jmedchem.2c00030 | Tyrosine-protein kinase BTK | 1 |
Data from ChEMBL 36 via Core Engine