Compound Detail
CHEMBL1229517
VEMURAFENIB 💊 Approved Drug
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💊 Approved Drug
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F
Basic Information
| ChEMBL ID | CHEMBL1229517 |
| Name | VEMURAFENIB |
| Phase | Approved |
| Structure Type | MOL |
| InChI Key | GPXBXXGIAQBQNI-UHFFFAOYSA-N |
| Therapeutic | ✓ Yes |
42
Targets
191
Activities
3
Assay Types
1
PK Parameters
20
Publications
9
Known Names
20
Indications
1
Mechanisms
Molecular Properties
489.9
MW (Da)
5.54
ALogP
4
HBA
2
HBD
91.9
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| First Approval | 2011 |
| Availability | Prescription |
| Chirality | Achiral |
Mechanism of Action
| Mechanism | Action Type | Target | Direct | Efficacy |
|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf inhibitor | INHIBITOR | Serine/threonine-protein kinase B-raf | ✓ | ✓ |
Indications
Melanoma Melanoma Melanoma Neoplasms Neoplasms Carcinoma, Non-Small-Cell Lung Colorectal Neoplasms Colorectal Neoplasms Colorectal Neoplasms Craniopharyngioma Hematologic Neoplasms Histiocytosis Histiocytosis, Langerhans-Cell Leukemia, Hairy Cell Leukemia, Myeloid, Acute Multiple Myeloma Pancreatic Neoplasms Thyroid Neoplasms Thyroid Neoplasms Lymphoma
ATC Classification
L01EC01
vemurafenib
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ANTINEOPLASTIC AGENTS
Activity Summary
IC50 165 meas. best 8.68
Kd 16 meas. best 8.09
EC50 10 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase A-Raf CHEMBL1169596 | IC50 | 8.68 | 7.3325 | 2.1 | 4 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.49 | 7.3005 | 3.2 | 64 |
| Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886 | IC50 | 8.4 | 7.8467 | 4.0 | 3 |
| Proto-oncogene tyrosine-protein kinase receptor Ret CHEMBL2041 | IC50 | 8.32 | 8.32 | 4.8 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 4 CHEMBL2201 | Kd | 8.09 | 8.09 | 8.2 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | Kd | 8.0 | 7.0 | 10.0 | 4 |
| Activated CDC42 kinase 1 CHEMBL4599 | IC50 | 7.72 | 7.72 | 19.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.62 | 6.5955 | 24.0 | 22 |
| Serine/threonine-protein kinase B-raf CHEMBL2331061 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.52 | 6.43 | 30.0 | 10 |
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 7.32 | 6.6578 | 48.0 | 9 |
| Epidermal growth factor receptor CHEMBL203 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 7.31 | 6.488 | 49.0 | 5 |
| A-375 CHEMBL613859 | IC50 | 7.1 | 6.474 | 79.0 | 15 |
| C32 CHEMBL1075401 | IC50 | 7.08 | 7.08 | 84.0 | 1 |
| M14 CHEMBL614317 | IC50 | 7.06 | 6.43 | 88.0 | 3 |
| SK-MEL-28 CHEMBL614919 | IC50 | 7.0 | 6.58 | 100.0 | 3 |
| Serine/threonine-protein kinase Nek11 CHEMBL5638 | Kd | 6.72 | 6.72 | 190.0 | 1 |
| COLO 205 CHEMBL614561 | EC50 | 6.62 | 6.62 | 240.0 | 1 |
| Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886 | Kd | 6.5 | 6.5 | 316.0 | 1 |
| Vascular endothelial growth factor receptor 2 CHEMBL279 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014 | Kd | 6.37 | 6.37 | 427.0 | 1 |
| BRAF/CRAF CHEMBL4106189 | EC50 | 6.22 | 6.22 | 601.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase 5 CHEMBL4948 | Kd | 6.13 | 6.13 | 734.0 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | EC50 | 6.1 | 5.95 | 790.0 | 2 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | EC50 | 6.1 | 5.87 | 794.3 | 2 |
| Ferrochelatase, mitochondrial CHEMBL3879831 | Kd | 5.85 | 5.85 | 1419.0 | 1 |
| Protein-tyrosine kinase 6 CHEMBL4601 | Kd | 5.85 | 5.85 | 1411.0 | 1 |
| SK-MEL-1 CHEMBL614916 | IC50 | 5.82 | 5.82 | 1499.0 | 1 |
| Dual specificity mitogen-activated protein kinase kinase; MEK1/2 CHEMBL2111289 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | EC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852 | Kd | 5.75 | 5.75 | 1800.0 | 1 |
| Receptor-interacting serine/threonine-protein kinase 3 CHEMBL1795199 | Kd | 5.68 | 5.68 | 2079.0 | 1 |
| Serine/threonine-protein kinase A-Raf CHEMBL1169596 | Kd | 5.67 | 5.67 | 2138.0 | 1 |
| UACC-903 CHEMBL612446 | IC50 | 5.57 | 5.3067 | 2700.0 | 3 |
| 8505C CHEMBL1075387 | IC50 | 5.53 | 5.53 | 2940.0 | 1 |
| TGF-beta receptor type-2 CHEMBL4267 | Kd | 5.47 | 5.47 | 3396.0 | 1 |
| L929 CHEMBL612267 | EC50 | 5.43 | 5.43 | 3750.0 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | EC50 | 5.4 | 5.4 | 4000.0 | 1 |
| Ferrochelatase, mitochondrial CHEMBL3879831 | EC50 | 5.3 | 5.3 | 5011.9 | 1 |
| Serine/threonine-protein kinase Nek2 CHEMBL3835 | Kd | 5.3 | 5.3 | 5000.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 5.29 | 5.29 | 5160.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.26 | 5.26 | 5480.0 | 2 |
| SK-MEL-2 CHEMBL614917 | IC50 | 5.25 | 5.25 | 5600.0 | 2 |
| A2058 CHEMBL613503 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
| Aspartyl/asparaginyl beta-hydroxylase CHEMBL4680030 | IC50 | 4.98 | 4.865 | 10500.0 | 4 |
| CHL-1 CHEMBL1075422 | IC50 | 4.9 | 4.82 | 12700.0 | 3 |
| GTPase KRas CHEMBL2189121 | IC50 | 4.78 | 4.78 | 16600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 6.61 | uL.min-1.(10^6cells)-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine