Compound Detail
CHEMBL4789404
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COc1ccn2c(=O)n(-c3cccc(-c4ccc(C(N)=O)c5[nH]c6cc(C(C)(C)O)ccc6c45)c3C)c(=O)cc2c1
Basic Information
| ChEMBL ID | CHEMBL4789404 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPPFVYVYCRLUIG-UHFFFAOYSA-N |
1
Targets
3
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 3 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.2 | 7.9233 | 0.6 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 2139.54 | 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 | = | 0.63 | nM | 9.2 | Inhibition of recombinant full-length His-tagged human BTK expressed in baculovi... | 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 | = | 140.0 | nM | 6.85 | 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 | 3 |
| 33214829 | 10.1021/acsmedchemlett.0c00335 | ADMET | 2 |
| 33214829 | 10.1021/acsmedchemlett.0c00335 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine