Compound Detail
CHEMBL4865458
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C=CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5F)cc4)[nH]c23)C1
Basic Information
| ChEMBL ID | CHEMBL4865458 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YYDARSRMNDXASZ-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
3.86
ALogP
5
HBA
2
HBD
105.7
PSA (Ų)
0.43
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.83
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 6.83 | 6.83 | 149.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 149.0 | nM | 6.83 | Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown... | 34391034 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34391034 | 10.1016/j.ejmech.2021.113724 | Tyrosine-protein kinase BTK | 1 |
Data from ChEMBL 36 via Core Engine