Compound Detail
CHEMBL4741884
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Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1c(=O)cc2ccccn2c1=O
Basic Information
| ChEMBL ID | CHEMBL4741884 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZBUAACUFPJCODX-UHFFFAOYSA-N |
1
Targets
5
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
4.39
ALogP
6
HBA
3
HBD
122.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.77 | 7.938 | 1.7 | 5 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1296.43 | ng.hr.mL-1 | Mus musculus |
| Cmax | 540.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 1.7 | nM | 8.77 | Inhibition of recombinant full-length His-tagged human BTK expressed in baculovi... | 33214829 |
| Tyrosine-protein kinase BTK | IC50 | = | 1.8 | nM | 8.74 | Inhibition of recombinant full-length His-tagged human BTK expressed in baculovi... | 33214829 |
| Tyrosine-protein kinase BTK | IC50 | = | 8.5 | nM | 8.07 | Inhibition of BTK in human Ramos B cells assessed as reduction in goat anti huma... | 33214829 |
| Tyrosine-protein kinase BTK | IC50 | = | 19.0 | nM | 7.72 | Inhibition of BTK in human Ramos B cells assessed as reduction in goat anti huma... | 33214829 |
| Tyrosine-protein kinase BTK | IC50 | = | 410.0 | nM | 6.39 | Inhibition of BTK in human whole blood assessed as reduction in goat anti human ... | 33214829 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33214829 | 10.1021/acsmedchemlett.0c00335 | Tyrosine-protein kinase BTK | 6 |
| 33214829 | 10.1021/acsmedchemlett.0c00335 | Unchecked | 2 |
| 33214829 | 10.1021/acsmedchemlett.0c00335 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine