Compound Detail
CHEMBL4217114
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C=CC(=O)N[C@@H]1Cn2c(c(-c3ccc(Oc4ccc(F)cc4)cc3)c3c(N)ncnc32)C1=C
Basic Information
| ChEMBL ID | CHEMBL4217114 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRTQQSUAGYMUID-LJQANCHMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
441.5
MW (Da)
4.31
ALogP
6
HBA
2
HBD
95.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 2.2 | nM | 8.66 | Inhibition of recombinant human BTK using Poly(Glu, Tyr) 4:1 as substrate after ... | 29715023 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29715023 | 10.1021/acs.jmedchem.8b00441 | Tyrosine-protein kinase BTK | 1 |
Data from ChEMBL 36 via Core Engine