Compound Detail
CHEMBL4081428
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CCC(=O)Nc1cc(Nc2cc(-c3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3C)cn(C)c2=O)ccc1C(=O)N1CCOCC1
Basic Information
| ChEMBL ID | CHEMBL4081428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SENQYYGFRJAZIB-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
649.8
MW (Da)
6.48
ALogP
7
HBA
3
HBD
121.8
PSA (Ų)
0.20
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 6.79 | 6.79 | 163.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 163.0 | nM | 6.79 | 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 | Pfeiffer | 4 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | U2932 | 4 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | Tyrosine-protein kinase BTK | 3 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | Unchecked | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | SKM-1 | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | NB-4 | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | U-937 | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | OCI-AML-3 | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | Ramos | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | MV4-11 | 1 |
| 28315597 | 10.1016/j.ejmech.2017.03.001 | SU-DHL-2 | 1 |
Data from ChEMBL 36 via Core Engine