Compound Detail
CHEMBL4293010
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C=CC(=O)N[C@@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(C(=O)N4CCOCC4)cc3)n2)C1
Basic Information
| ChEMBL ID | CHEMBL4293010 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SMEPVPADKVWYEB-GOSISDBHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
464.5
MW (Da)
1.28
ALogP
7
HBA
3
HBD
129.9
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.79 | 7.79 | 16.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 16.2 | nM | 7.79 | Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 ... | 30290988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30290988 | 10.1016/j.bmcl.2018.09.033 | ADMET | 2 |
| 30290988 | 10.1016/j.bmcl.2018.09.033 | Tyrosine-protein kinase BTK | 1 |
Data from ChEMBL 36 via Core Engine