Compound Detail
CHEMBL4285813
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C=CC(=O)N[C@H]1CCN(c2nc(Nc3ccc(N4C[C@@H](C)O[C@@H](C)C4)cc3)c(C(N)=O)cc2F)C1
Basic Information
| ChEMBL ID | CHEMBL4285813 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UMZLBMHXTFHHHS-JZXOWHBKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
482.6
MW (Da)
2.56
ALogP
7
HBA
3
HBD
112.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.8 | 8.325 | 1.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 1.6 | nM | 8.8 | Inhibition of recombinant human full length N-terminal GST-tagged BTK (2 to 659 ... | 30290988 |
| Tyrosine-protein kinase BTK | IC50 | = | 14.0 | nM | 7.85 | Inhibition of BTK in goat anti-human IgM F(ab')2-stimulated human PBMC assessed ... | 30290988 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30290988 | 10.1016/j.bmcl.2018.09.033 | Tyrosine-protein kinase BTK | 2 |
| 30290988 | 10.1016/j.bmcl.2018.09.033 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine