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Compound Detail

CHEMBL3301612

ENCORAFENIB
💊 Approved Drug
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💊 Approved Drug
COC(=O)N[C@@H](C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3301612
Name ENCORAFENIB
Phase Approved
Structure Type MOL
InChI Key CMJCXYNUCSMDBY-ZDUSSCGKSA-N
Therapeutic ✓ Yes

Known Names

Braftovi Encorafenib Lgx-818 Lgx818 NVP-LGX-818-NXA NVP-LGX818 NVP-LGX818-NXA
22
Targets
31
Activities
3
Assay Types
5
PK Parameters
20
Publications
7
Known Names
17
Indications
1
Mechanisms

Molecular Properties

540.0
MW (Da)
3.91
ALogP
9
HBA
3
HBD
140.1
PSA (Ų)
0.37
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
First Approval 2018
Availability Prescription
Chirality Single Enantiomer

Routes of Administration

Oral
USAN Stem -rafenib
USAN Year 2014

Extended Properties

Molecular Formula C22H27ClFN7O4S
MW 540.02
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -1.50

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Serine/threonine-protein kinase B-raf inhibitor INHIBITOR Serine/threonine-protein kinase B-raf ✓ ✓

Indications

Colorectal Neoplasms Colorectal Neoplasms Colorectal Neoplasms Melanoma Melanoma Melanoma Neoplasms Neoplasms Biliary Tract Neoplasms Carcinoma, Non-Small-Cell Lung Leukemia, Hairy Cell Multiple Myeloma Pancreatic Neoplasms Pulmonary Disease, Chronic Obstructive Thyroid Neoplasms Carcinoma, Pancreatic Ductal Skin Neoplasms

ATC Classification

L01EC03
encorafenib
Level 1: ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
Level 2: ANTINEOPLASTIC AGENTS

Activity Summary

Kd 20 meas. best 7.58
IC50 10 meas. best 9.52
EC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 9.52 9.18 0.3 9
A-375
CHEMBL613859
 EC50 8.4 8.4 4.0 1
LIM domain kinase 1
CHEMBL3836
 Kd 7.58 7.58 26.0 1
Choline-phosphate cytidylyltransferase A
CHEMBL4105855
 Kd 7.39 7.39 41.0 1
LIM domain kinase 2
CHEMBL5932
 Kd 7.02 7.02 96.0 1
Cyclin-dependent kinase 4
CHEMBL331
 Kd 6.95 6.95 112.0 1
Serine/threonine-protein kinase B-raf
CHEMBL5145
 Kd 6.91 6.91 124.0 1
Membrane-associated progesterone receptor component 1
CHEMBL4105706
 Kd 6.69 6.69 204.0 1
Interleukin-1 receptor-associated kinase 1
CHEMBL3357
 Kd 6.61 6.61 247.0 1
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 Kd 6.49 6.49 323.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 Kd 6.37 6.37 425.0 1
Serine/threonine-protein kinase NLK
CHEMBL5364
 Kd 6.13 6.13 732.0 1
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
 Kd 6.11 6.11 785.0 1
Mitogen-activated protein kinase kinase kinase 11
CHEMBL2708
 Kd 6.09 6.09 812.0 1
Mitogen-activated protein kinase 9
CHEMBL4179
 Kd 6.04 6.04 915.0 1
Receptor-interacting serine/threonine-protein kinase 3
CHEMBL1795199
 Kd 6.01 6.01 967.0 1
Mitogen-activated protein kinase kinase kinase 4
CHEMBL4853
 Kd 5.84 5.84 1437.0 1
Mitogen-activated protein kinase 8
CHEMBL2276
 Kd 5.73 5.73 1865.0 1
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 5.66 5.66 2200.0 1
Casein kinase I isoform alpha
CHEMBL2793
 Kd 5.48 5.48 3334.0 1
Serine/threonine-protein kinase TAO3
CHEMBL5701
 Kd 5.48 5.48 3325.0 1
Glycogen synthase kinase-3 alpha
CHEMBL2850
 Kd 5.28 5.28 5259.0 1
MAP kinase-activated protein kinase 2
CHEMBL2208
 Kd 4.83 4.83 14742.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 16200.6 ng.hr.mL-1 Mus musculus
CL 4.3 mL.min-1.kg-1 Mus musculus
Cmax 27000.0 nM Mus musculus
F 43.0 % Mus musculus
T1/2 24.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf IC50 = 0.3 nM 9.52 Inhibition of B-Raf V600E mutant (unknown origin) using biotinylated Mek substra... -
Serine/threonine-protein kinase B-raf IC50 = 0.3 nM 9.52 Amplified Luminescence Proximity Homogeneous Assay: B-Raf (V600E; 4 μM) and biot... -
Serine/threonine-protein kinase B-raf IC50 = 0.3 nM 9.52 Inhibition of BRAF V600E mutant (unknown origin) 30216849
Serine/threonine-protein kinase B-raf IC50 = 0.3 nM 9.52 Amplified Luminescence Proximity Homogeneous Assay: B-Raf (V600E; 4 pM) and biot... -
Serine/threonine-protein kinase B-raf IC50 = 0.3 nM 9.52 Amplified Luminescence Proximity Homogeneous Assay: B-Raf (V600E; 4 pM) and biot... -
Serine/threonine-protein kinase B-raf IC50 = 0.3 nM 9.52 Amplified Luminescence Proximity Homogeneous Assay: The B-Raf kinase activity re... -
Serine/threonine-protein kinase B-raf IC50 = 2.0 nM 8.7 Inhibition of B-Raf V600E mutant in human A375 cells harboring B-Raf V600E mutan... -
Serine/threonine-protein kinase B-raf IC50 = 4.0 nM 8.4 Inhibition of BRAF (unknown origin) 32340792
Serine/threonine-protein kinase B-raf IC50 = 4.0 nM 8.4 Inhibition of BRAF V600E mutant (unknown origin) 33601311
A-375 EC50 = 4.0 nM 8.4 Antiproliferative activity against human A-375 cells harboring BRAF V600E mutant... 37944387
LIM domain kinase 1 Kd = 26.0 nM 7.58 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Choline-phosphate cytidylyltransferase A Kd = 41.0 nM 7.39 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
LIM domain kinase 2 Kd = 96.0 nM 7.02 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Cyclin-dependent kinase 4 Kd = 112.0 nM 6.95 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Serine/threonine-protein kinase B-raf Kd = 124.0 nM 6.91 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Membrane-associated progesterone receptor component 1 Kd = 204.0 nM 6.69 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Interleukin-1 receptor-associated kinase 1 Kd = 247.0 nM 6.61 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Receptor-interacting serine/threonine-protein kinase 2 Kd = 323.0 nM 6.49 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Glycogen synthase kinase-3 beta Kd = 425.0 nM 6.37 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Serine/threonine-protein kinase NLK Kd = 732.0 nM 6.13 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878

Literature References

PubMed DOI Target Context # Activities
29191878 10.1126/science.aan4368 Unchecked 4
26298497 10.1016/j.bmcl.2015.07.093 Homo sapiens 3
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2A 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
37468498 10.1038/s41467-023-40064-9 Alpha-2A adrenergic receptor 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
37468498 10.1038/s41467-023-40064-9 Androgen receptor 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 2B 2
37468498 10.1038/s41467-023-40064-9 Voltage-dependent L-type calcium channel subunit alpha-1C 2
37468498 10.1038/s41467-023-40064-9 Progesterone receptor 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
37468498 10.1038/s41467-023-40064-9 Prostaglandin G/H synthase 1 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 2
29191878 10.1126/science.aan4368 Actin-related protein 2 1
39077892 10.1021/acs.jmedchem.4c00998 Unchecked 1
29191878 10.1126/science.aan4368 Activin receptor type-1 1
29191878 10.1126/science.aan4368 Actin-related protein 3 1
29191878 10.1126/science.aan4368 Acyl-CoA dehydrogenase family member 10 1
29191878 10.1126/science.aan4368 Tyrosine-protein kinase ABL2 1

Data from ChEMBL 36 via Core Engine