Compound Detail
CHEMBL4754459
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cccn2c(=O)n(-c3cccc(-c4ccc(C(N)=O)c5[nH]c6cc(C(C)(C)O)ccc6c45)c3C)c(=O)cc12
Basic Information
| ChEMBL ID | CHEMBL4754459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSLQGJFYBNLPDI-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
548.6
MW (Da)
4.40
ALogP
7
HBA
3
HBD
131.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.28 | 8.2825 | 0.5 | 4 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 6.01 | 6.01 | 980.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2194.4 | ng.hr.mL-1 | Mus musculus |
| Cmax | 1300.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.52 | nM | 9.28 | Inhibition of recombinant full-length His-tagged human BTK expressed in baculovi... | 33214829 |
| Tyrosine-protein kinase BTK | IC50 | = | 0.52 | nM | 9.28 | Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... | - |
| 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 | = | 140.0 | nM | 6.85 | Inhibition of BTK in human whole blood assessed as reduction in goat anti human ... | 33214829 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 980.0 | nM | 6.01 | Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33214829 | 10.1021/acsmedchemlett.0c00335 | Tyrosine-protein kinase BTK | 3 |
| 33214829 | 10.1021/acsmedchemlett.0c00335 | ADMET | 2 |
| 33214829 | 10.1021/acsmedchemlett.0c00335 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine