Compound Detail
CHEMBL3977725
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
CC(C)(O)c1ccc2c(c1)[nH]c1c(C(N)=O)ccc(-c3cccc(-n4cnc5ccccc5c4=O)c3F)c12
Basic Information
| ChEMBL ID | CHEMBL3977725 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYDRUGJOWSJDHU-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names
Molecular Properties
506.5
MW (Da)
5.15
ALogP
5
HBA
3
HBD
114.0
PSA (Ų)
0.31
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.4 | 7.9325 | 4.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 9624.26 | ng.hr.mL-1 | Mus musculus |
| Cmax | 2100.0 | nM | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 4.0 | nM | 8.4 | Inhibition of His-tagged full length human recombinant BTK expressed in baculovi... | 27531604 |
| Tyrosine-protein kinase BTK | IC50 | = | 5.1 | nM | 8.29 | Inhibition of full length recombinant human His-tagged BTK expressed in baculovi... | 27583770 |
| Tyrosine-protein kinase BTK | IC50 | = | 30.0 | nM | 7.52 | Inhibition of BTK in human Ramos-B cells assessed as suppression of BCR/anti-IgG... | 27583770 |
| Tyrosine-protein kinase BTK | IC50 | = | 30.0 | nM | 7.52 | Inhibition of BTK in human RamosB cells assessed as suppression of BCR/anti-IgM ... | 27531604 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27583770 | 10.1021/acs.jmedchem.6b01088 | Tyrosine-protein kinase BTK | 3 |
| 27531604 | 10.1021/acs.jmedchem.6b00722 | Tyrosine-protein kinase BTK | 2 |
| 27531604 | 10.1021/acs.jmedchem.6b00722 | ADMET | 2 |
| 27531604 | 10.1021/acs.jmedchem.6b00722 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine