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Compound Detail

CHEMBL1236682

REFAMETINIB
🧪 Phase II
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🧪 Phase II
COc1cc(F)c(F)c(Nc2ccc(I)cc2F)c1NS(=O)(=O)C1(C[C@H](O)CO)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1236682
Name REFAMETINIB
Phase Phase II
Structure Type MOL
InChI Key RDSACQWTXKSHJT-NSHDSACASA-N

Known Names

BAY 869766 BAY 8697661 Bay-86-9766 BAY-869766 BAY-8697661 BAY86-9766 BAY869766 BAY8697661 RDEA 119 RDEA-119 Rdea119 Refametinib
9
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
12
Known Names
4
Indications
2
Mechanisms

Molecular Properties

572.3
MW (Da)
3.48
ALogP
6
HBA
4
HBD
107.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -tinib

Extended Properties

Molecular Formula C19H20F3IN2O5S
MW 572.34
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.72

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Dual specificity mitogen-activated protein kinase kinase 1 inhibitor INHIBITOR Dual specificity mitogen-activated protein kinase kinase 1 ✓ ✓
Dual specificity mitogen-activated protein kinase kinase 2 inhibitor INHIBITOR Dual specificity mitogen-activated protein kinase kinase 2 ✓ ✓

Indications

Biliary Tract Neoplasms Carcinoma, Hepatocellular Neoplasms Neoplasms

Activity Summary

Kd 7 meas. best 7.44
IC50 4 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 IC50 7.72 7.72 19.0 1
Unchecked
CHEMBL612545
 IC50 7.72 7.72 19.0 1
Mitogen-activated protein kinase 10
CHEMBL2637
 Kd 7.44 7.44 36.0 1
Dual specificity mitogen-activated protein kinase kinase 2
CHEMBL2964
 IC50 7.33 7.33 47.0 1
Influenza A virus
CHEMBL613740
 IC50 7.22 7.22 60.0 1
Dual specificity mitogen-activated protein kinase kinase 1
CHEMBL3587
 Kd 6.89 6.89 130.0 1
Dual specificity mitogen-activated protein kinase kinase 2
CHEMBL2964
 Kd 6.75 6.75 176.0 1
Serine/threonine-protein kinase Chk1
CHEMBL4630
 Kd 6.36 6.36 439.0 1
AarF domain-containing protein kinase 1
CHEMBL4105885
 Kd 6.11 6.11 778.0 1
5'-AMP-activated protein kinase subunit gamma-2
CHEMBL2453
 Kd 5.55 5.55 2817.0 1
5'-AMP-activated protein kinase subunit gamma-1
CHEMBL2393
 Kd 4.75 4.75 17783.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 19.0 nM 7.72 Inhibition of MEK (unknown origin) 33539089
Dual specificity mitogen-activated protein kinase kinase 1 IC50 = 19.0 nM 7.72 TBD: TBD -
Mitogen-activated protein kinase 10 Kd = 36.0 nM 7.44 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Dual specificity mitogen-activated protein kinase kinase 2 IC50 = 47.0 nM 7.33 TBD: TBD -
Influenza A virus IC50 = 60.0 nM 7.22 Antiviral activity against influenza A H1N1pdm09 33539089
Dual specificity mitogen-activated protein kinase kinase 1 Kd = 130.0 nM 6.89 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Dual specificity mitogen-activated protein kinase kinase 2 Kd = 176.0 nM 6.75 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
Serine/threonine-protein kinase Chk1 Kd = 439.0 nM 6.36 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
AarF domain-containing protein kinase 1 Kd = 778.0 nM 6.11 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
5'-AMP-activated protein kinase subunit gamma-2 Kd = 2817.0 nM 5.55 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
5'-AMP-activated protein kinase subunit gamma-1 Kd = 17783.0 nM 4.75 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878

Literature References

PubMed DOI Target Context # Activities
29191878 10.1126/science.aan4368 Unchecked 4
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4651402 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
29191878 10.1126/science.aan4368 Activin receptor type-2B 1
29191878 10.1126/science.aan4368 RAC-gamma serine/threonine-protein kinase 1
29191878 10.1126/science.aan4368 RAC-beta serine/threonine-protein kinase 1
29191878 10.1126/science.aan4368 Adenylate kinase 2, mitochondrial 1
29191878 10.1126/science.aan4368 Beta-adrenergic receptor kinase 1 1
29191878 10.1126/science.aan4368 Adenosine kinase 1
29191878 10.1126/science.aan4368 Atypical kinase COQ8A, mitochondrial 1
29191878 10.1126/science.aan4368 AarF domain-containing protein kinase 1 1
29191878 10.1126/science.aan4368 Activin receptor type-1 1
29191878 10.1126/science.aan4368 Long-chain-fatty-acid--CoA ligase 5 1
- 10.6019/EOS300108 HepG2 1
29191878 10.1126/science.aan4368 Very long-chain specific acyl-CoA dehydrogenase, mitochondrial 1
29191878 10.1126/science.aan4368 Acyl-CoA dehydrogenase family member 11 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