Compound Detail
CHEMBL2110732
DACOMITINIB ANHYDROUS 💊 Approved Drug
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💊 Approved Drug
Basic Information
| ChEMBL ID | CHEMBL2110732 |
| Name | DACOMITINIB ANHYDROUS |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | LVXJQMNHJWSHET-AATRIKPKSA-N |
| Therapeutic | ✓ Yes |
25
Targets
99
Activities
3
Assay Types
29
PK Parameters
20
Publications
2
Known Names
16
Indications
3
Mechanisms
Molecular Properties
469.9
MW (Da)
5.16
ALogP
6
HBA
2
HBD
79.4
PSA (Ų)
0.47
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2018 |
| Availability | Prescription |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Epidermal growth factor receptor erbB1 inhibitor | INHIBITOR | Epidermal growth factor receptor | ✓ | ✓ |
| Receptor protein-tyrosine kinase erbB-2 inhibitor | INHIBITOR | Receptor tyrosine-protein kinase erbB-2 | ✓ | ✓ |
| Receptor protein-tyrosine kinase erbB-4 inhibitor | INHIBITOR | Receptor tyrosine-protein kinase erbB-4 | ✓ | ✓ |
Indications
Carcinoma, Non-Small-Cell Lung Lung Neoplasms Brain Neoplasms Brain Neoplasms Carcinoma Carcinoma, Squamous Cell Carcinoma, Squamous Cell Glioblastoma Head and Neck Neoplasms Neoplasms Neoplasms Penile Neoplasms Colorectal Neoplasms Liver Diseases Mouth Neoplasms Neoplasm Metastasis
Activity Summary
IC50 92 meas. best 9.2
Kd 4 meas. best 8.3
EC50 3 meas. best 7.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 9.2 | 8.1238 | 0.6 | 21 |
| BaF3 CHEMBL614524 | IC50 | 8.92 | 7.62 | 1.2 | 13 |
| PC-9 CHEMBL614102 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| HCC827 CHEMBL4296422 | IC50 | 8.7 | 8.1138 | 2.0 | 8 |
| HCC4006 CHEMBL4523575 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | Kd | 8.3 | 8.3 | 5.0 | 1 |
| Epidermal growth factor receptor CHEMBL3608 | IC50 | 8.24 | 7.97 | 5.8 | 2 |
| NCI-H3255 CHEMBL4296476 | IC50 | 8.15 | 6.95 | 7.0 | 5 |
| SK-BR-3 CHEMBL613834 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL1824 | IC50 | 7.78 | 7.3963 | 16.7 | 8 |
| BT-474 CHEMBL614529 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Epidermal growth factor receptor CHEMBL203 | EC50 | 7.66 | 7.53 | 22.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 7.54 | 6.5763 | 29.0 | 8 |
| Unchecked CHEMBL612545 | EC50 | 7.54 | 7.54 | 29.0 | 1 |
| Receptor tyrosine-protein kinase erbB-2 CHEMBL2311234 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Calu-3 CHEMBL614534 | IC50 | 7.2 | 7.2 | 63.0 | 1 |
| Receptor tyrosine-protein kinase erbB-4 CHEMBL3009 | IC50 | 7.13 | 7.1175 | 73.7 | 4 |
| A-431 CHEMBL614069 | IC50 | 7.1 | 6.405 | 79.4 | 2 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 7.03 | 7.03 | 94.0 | 2 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL267 | IC50 | 6.96 | 6.96 | 110.0 | 2 |
| Cyclin-G-associated kinase CHEMBL4355 | Kd | 6.78 | 6.78 | 168.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 6.73 | 6.73 | 185.0 | 1 |
| NCI-H1975 CHEMBL614348 | IC50 | 6.36 | 6.2933 | 440.0 | 3 |
| A549 CHEMBL392 | IC50 | 6.31 | 6.31 | 490.0 | 1 |
| Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014 | Kd | 6.0 | 6.0 | 988.0 | 1 |
| Tyrosine-protein kinase JAK3 CHEMBL2148 | IC50 | 5.45 | 5.45 | 3566.0 | 2 |
| Receptor-interacting serine/threonine-protein kinase 3 CHEMBL1795199 | Kd | 5.44 | 5.44 | 3637.0 | 1 |
| NCI-H441 CHEMBL1075542 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 20500.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 25200.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 5400.0 | ng.hr.mL-1 | Macaca fascicularis |
| AUC | 2100.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 3400.0 | ng.hr.mL-1 | Canis lupus familiaris |
| AUC | 1900.0 | ng.hr.mL-1 | Macaca fascicularis |
| CL | 9.77 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
| CL | 3.0 | uL.min-1.(10^6cells)-1 | Homo sapiens |
| CL | 49.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 24.4 | mL.min-1.kg-1 | Canis lupus familiaris |
| CL | 44.1 | mL.min-1.kg-1 | Macaca fascicularis |
| Cmax | 1340.57 | nM | Rattus norvegicus |
| Cmax | 1851.26 | nM | Canis lupus familiaris |
| Cmax | 468.13 | nM | Macaca fascicularis |
| F | 80.0 | % | Rattus norvegicus |
| F | 74.0 | % | Canis lupus familiaris |
| F | 56.0 | % | Macaca fascicularis |
| T1/2 | 0.8217 | hr | - |
| T1/2 | 0.6667 | hr | Rattus norvegicus |
| T1/2 | 0.6667 | hr | Homo sapiens |
| T1/2 | 2.383 | hr | Rattus norvegicus |
| T1/2 | 4.15 | hr | Homo sapiens |
| T1/2 | 19.4 | hr | Rattus norvegicus |
| T1/2 | 20.9 | hr | Canis lupus familiaris |
| T1/2 | 12.1 | hr | Macaca fascicularis |
| T1/2 | 9.8 | hr | Rattus norvegicus |
| T1/2 | 15.9 | hr | Canis lupus familiaris |
| T1/2 | 5.7 | hr | Macaca fascicularis |
| T1/2 | 59.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine