Compound Detail
CHEMBL1738797
ALECTINIB 💊 Approved Drug
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💊 Approved Drug
CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
Basic Information
| ChEMBL ID | CHEMBL1738797 |
| Name | ALECTINIB |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | KDGFLJKFZUIJMX-UHFFFAOYSA-N |
| Therapeutic | ✓ Yes |
31
Targets
114
Activities
4
Assay Types
15
PK Parameters
20
Publications
8
Known Names
20
Indications
Molecular Properties
482.6
MW (Da)
4.77
ALogP
5
HBA
1
HBD
72.4
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2015 |
| Availability | Prescription |
| Chirality | Achiral |
Indications
Neoplasms Neoplasms Carcinoma, Non-Small-Cell Lung Brain Neoplasms Bronchial Neoplasms Cholangiocarcinoma Colorectal Neoplasms Digestive System Neoplasms Head and Neck Neoplasms Hematologic Neoplasms Intestinal Neoplasms Lung Neoplasms Lymphoma, Large-Cell, Anaplastic Melanoma Neuroendocrine Tumors Ovarian Neoplasms Pancreatic Neoplasms Respiratory Tract Diseases Respiratory Tract Neoplasms Salivary Gland Neoplasms
ATC Classification
L01ED03
alectinib
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ANTINEOPLASTIC AGENTS
Activity Summary
IC50 85 meas. best 9.23
EC50 13 meas. best 8.05
Kd 12 meas. best 6.71
Ki 4 meas. best 5.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ALK tyrosine kinase receptor CHEMBL4247 | IC50 | 9.23 | 8.3733 | 0.6 | 15 |
| Unchecked CHEMBL612545 | IC50 | 9.0 | 7.9967 | 1.0 | 3 |
| EML4-ALK CHEMBL3883330 | IC50 | 8.7 | 7.38 | 2.0 | 27 |
| KARPAS-299 CHEMBL2366156 | IC50 | 8.52 | 8.2225 | 3.0 | 4 |
| SR CHEMBL614300 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
| NB1 CHEMBL2366284 | IC50 | 8.35 | 8.35 | 4.5 | 1 |
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | IC50 | 8.32 | 7.9031 | 4.8 | 16 |
| NCI-H2228 CHEMBL1075536 | IC50 | 8.19 | 7.735 | 6.5 | 2 |
| NCI-H3122 CHEMBL4296475 | IC50 | 8.05 | 7.7 | 9.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 8.05 | 6.3989 | 9.0 | 9 |
| SRSF protein kinase 1 CHEMBL4375 | IC50 | 7.96 | 7.335 | 11.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.82 | 7.5871 | 15.0 | 7 |
| SRSF protein kinase 2 CHEMBL5668 | IC50 | 7.55 | 7.55 | 28.2 | 1 |
| Ephrin type-A receptor 1 CHEMBL5810 | Kd | 6.71 | 6.71 | 193.0 | 1 |
| Cyclin-G-associated kinase CHEMBL4355 | Kd | 6.59 | 6.59 | 259.0 | 1 |
| Peroxisomal acyl-coenzyme A oxidase 1 CHEMBL4105748 | Kd | 6.57 | 6.57 | 271.0 | 1 |
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | Kd | 6.43 | 6.43 | 369.0 | 1 |
| Casein kinase I isoform gamma-2 CHEMBL2543 | Kd | 6.29 | 6.29 | 514.0 | 1 |
| SK-N-SH CHEMBL614924 | EC50 | 6.06 | 6.06 | 872.0 | 1 |
| SH-SY5Y CHEMBL614910 | EC50 | 5.94 | 5.94 | 1150.0 | 1 |
| Dual specificity protein kinase CLK3 CHEMBL4226 | Kd | 5.86 | 5.86 | 1397.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 5.85 | 5.85 | 1400.0 | 2 |
| Broad substrate specificity ATP-binding cassette transporter ABCG2 CHEMBL5393 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Phosphorylase b kinase gamma catalytic chain, liver/testis isoform CHEMBL2349 | Kd | 5.77 | 5.77 | 1711.0 | 1 |
| Proto-oncogene tyrosine-protein kinase ROS CHEMBL5568 | Ki | 5.7 | 5.66 | 2000.0 | 4 |
| BaF3 CHEMBL614524 | IC50 | 5.68 | 5.68 | 2067.0 | 1 |
| SK-N-AS CHEMBL1075578 | EC50 | 5.67 | 5.67 | 2139.0 | 1 |
| Dual specificity protein kinase CLK2 CHEMBL4225 | Kd | 5.63 | 5.63 | 2320.0 | 1 |
| SK-N-FI CHEMBL2366120 | EC50 | 5.62 | 5.62 | 2401.0 | 1 |
| Peroxisomal acyl-coenzyme A oxidase 3 CHEMBL4105817 | Kd | 5.58 | 5.58 | 2602.0 | 1 |
| Tyrosine-protein kinase Fer CHEMBL3982 | Kd | 5.42 | 5.42 | 3758.0 | 1 |
| Dual specificity protein kinase CLK1 CHEMBL4224 | Kd | 4.53 | 4.53 | 29881.0 | 1 |
| Calcium/calmodulin-dependent protein kinase kinase 2 CHEMBL5284 | Kd | 4.45 | 4.45 | 35559.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1400.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 696.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 7.79 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.04 | mL.min-1.kg-1 | Macaca fascicularis |
| CL | 5.01 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| Cmax | 115.62 | nM | Macaca fascicularis |
| Cmax | 125.98 | nM | Rattus norvegicus |
| F | 50.4 | % | Macaca fascicularis |
| F | 65.2 | % | Rattus norvegicus |
| Fu | 0.003 | - | Homo sapiens |
| T1/2 | 10.4 | hr | Macaca fascicularis |
| T1/2 | 17.8 | hr | Rattus norvegicus |
| T1/2 | 8.38 | hr | Macaca fascicularis |
| T1/2 | 12.6 | hr | Rattus norvegicus |
| Vd | 4016.0 | l | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine