Compound Detail
CHEMBL5080968
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Cc1cc2c(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)nc(N)nc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL5080968 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWUBYBSKWWPCAM-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
4.33
ALogP
6
HBA
3
HBD
109.8
PSA (Ų)
0.37
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.31 | 7.31 | 49.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 49.0 | nM | 7.31 | Inhibition of human BTK-A using phosphorylated substrate in presence of ATP by m... | 34529443 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34529443 | 10.1021/acs.jmedchem.1c01279 | Tyrosine-protein kinase BTK | 1 |
Data from ChEMBL 36 via Core Engine