Compound Detail
CHEMBL4068683
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C=CC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C
Basic Information
| ChEMBL ID | CHEMBL4068683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFCCHGNNSITWQR-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
548.7
MW (Da)
7.09
ALogP
5
HBA
3
HBD
92.2
PSA (Ų)
0.22
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 6.44 | 6.44 | 365.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 365.0 | nM | 6.44 | Inhibition of full length recombinant human N-terminal His tagged BKT expressed ... | 28315597 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28315597 | 10.1016/j.ejmech.2017.03.001 | Tyrosine-protein kinase BTK | 1 |
Data from ChEMBL 36 via Core Engine