Compound Detail
CHEMBL5289355
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C=CC(=O)N1CCC([C@H]2CCNc3c(C(N)=O)c(-c4cc(OC)c(C5CC5)c(OC)c4)nn32)CC1
Basic Information
| ChEMBL ID | CHEMBL5289355 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NVDXHXCRQAOJQR-GOSISDBHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
3.32
ALogP
7
HBA
2
HBD
111.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 7.03 | 7.03 | 94.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 94.3 | nM | 7.03 | Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ... | 36912866 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36912866 | 10.1021/acs.jmedchem.2c01938 | Tyrosine-protein kinase BTK | 1 |
Data from ChEMBL 36 via Core Engine