Compound Detail
CHEMBL3707348
ACALABRUTINIB 💊 Approved Drug
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💊 Approved Drug
CC#CC(=O)N1CCC[C@H]1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12
Basic Information
| ChEMBL ID | CHEMBL3707348 |
| Name | ACALABRUTINIB |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | WDENQIQQYWYTPO-IBGZPJMESA-N |
| Therapeutic | ✓ Yes |
15
Targets
69
Activities
3
Assay Types
30
PK Parameters
20
Publications
2
Known Names
20
Indications
1
Mechanisms
Molecular Properties
465.5
MW (Da)
3.31
ALogP
7
HBA
2
HBD
118.5
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2017 |
| Availability | Prescription |
| Chirality | Single Enantiomer |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Tyrosine-protein kinase BTK inhibitor | INHIBITOR | Tyrosine-protein kinase BTK | ✓ | ✓ |
Indications
Leukemia, Lymphocytic, Chronic, B-Cell Lymphoma, Mantle-Cell Neoplasms Neoplasms Lymphoma, Large B-Cell, Diffuse Severe Acute Respiratory Syndrome Arthritis, Rheumatoid Bronchiolitis Obliterans Syndrome Carcinoma, Non-Small-Cell Lung Carcinoma, Squamous Cell Food Hypersensitivity Hematologic Neoplasms Lymphoma, B-Cell, Marginal Zone Lymphoma, Follicular Lymphoma, Non-Hodgkin Ovarian Neoplasms Pancreatic Neoplasms Waldenstrom Macroglobulinemia Communicable Diseases Glioblastoma
ATC Classification
L01EL02
acalabrutinib
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ANTINEOPLASTIC AGENTS
Activity Summary
IC50 50 meas. best 10.85
Kd 16 meas. best 8.59
EC50 3 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TMD8 CHEMBL4296503 | IC50 | 10.85 | 9.235 | 0.0 | 2 |
| Tyrosine-protein kinase BTK CHEMBL5251 | Kd | 8.59 | 8.135 | 2.6 | 2 |
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 8.52 | 7.7896 | 3.0 | 24 |
| Tyrosine-protein kinase Tec CHEMBL4246 | Kd | 8.26 | 8.055 | 5.5 | 2 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | Kd | 8.13 | 7.295 | 7.4 | 2 |
| Unchecked CHEMBL612545 | EC50 | 8.1 | 8.1 | 8.0 | 1 |
| Tyrosine-protein kinase BTK CHEMBL5251 | EC50 | 8.04 | 8.04 | 9.2 | 1 |
| Rec1 CHEMBL4483266 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
| Receptor tyrosine-protein kinase erbB-4 CHEMBL3009 | IC50 | 7.8 | 7.8 | 16.0 | 3 |
| Tyrosine-protein kinase Blk CHEMBL2250 | Kd | 7.75 | 7.75 | 18.0 | 1 |
| Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834 | Kd | 7.72 | 6.965 | 19.0 | 2 |
| Tyrosine-protein kinase Tec CHEMBL4246 | IC50 | 7.7 | 7.1517 | 20.0 | 6 |
| Tyrosine-protein kinase TXK CHEMBL4367 | Kd | 7.62 | 7.62 | 24.0 | 1 |
| Cytoplasmic tyrosine-protein kinase BMX CHEMBL3834 | IC50 | 7.34 | 7.06 | 46.0 | 4 |
| Receptor tyrosine-protein kinase erbB-4 CHEMBL3009 | Kd | 7.22 | 7.035 | 60.0 | 2 |
| Epidermal growth factor receptor CHEMBL203 | Kd | 6.77 | 6.01 | 170.0 | 2 |
| Tyrosine-protein kinase TXK CHEMBL4367 | IC50 | 6.43 | 6.1475 | 368.0 | 4 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 6.0 | 6.0 | 1000.0 | 2 |
| Platelet glycoprotein VI CHEMBL3308912 | IC50 | 5.92 | 5.92 | 1210.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | Kd | 5.52 | 5.52 | 3000.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 5.45 | 5.45 | 3513.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | EC50 | 5.33 | 5.33 | 4700.0 | 1 |
| Tyrosine-protein kinase ITK/TSK CHEMBL2959 | Kd | 4.92 | 4.92 | 12000.0 | 1 |
| Ramos CHEMBL614629 | IC50 | 4.5 | 4.5 | 31300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 584.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 1140.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 826.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 1990.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 1730.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 602.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 1160.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 926.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 2310.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 1850.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 603.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 1160.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 1850.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 2310.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 1870.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 603.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 1160.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 927.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 2310.0 | ng.hr.mL-1 | Homo sapiens |
| AUC | 1870.0 | ng.hr.mL-1 | Homo sapiens |
| Cmax | 780.0 | nM | Mus musculus |
| Cmax | 1136.36 | nM | Homo sapiens |
| Cmax | 1729.25 | nM | Homo sapiens |
| Cmax | 1776.51 | nM | Homo sapiens |
| Cmax | 2899.98 | nM | Homo sapiens |
| Cmax | 1937.62 | nM | Homo sapiens |
| T1/2 | 5.5 | hr | - |
| T1/2 | 1.16 | hr | Homo sapiens |
| T1/2 | 1.02 | hr | Homo sapiens |
| T1/2 | 1.13 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine