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Compound Detail

CHEMBL1614707

MUBRITINIB
🧪 Phase II
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🧪 Phase II
FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1614707
Name MUBRITINIB
Phase Phase II
Structure Type MOL
InChI Key ZTFBIUXIQYRUNT-MDWZMJQESA-N

Known Names

Mubritinib TAK-165
8
Targets
11
Activities
2
Assay Types
0
PK Parameters
20
Publications
2
Known Names
5
Indications
1
Mechanisms

Molecular Properties

468.5
MW (Da)
6.06
ALogP
6
HBA
0
HBD
66.0
PSA (Ų)
0.26
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Achiral
USAN Stem -tinib
USAN Year 2003

Extended Properties

Molecular Formula C25H23F3N4O2
MW 468.48
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.10

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Receptor protein-tyrosine kinase erbB-2 inhibitor INHIBITOR Receptor tyrosine-protein kinase erbB-2 ✓ ✓

Indications

Breast Neoplasms Kidney Neoplasms Lung Neoplasms Ovarian Neoplasms Pancreatic Neoplasms

Activity Summary

IC50 10 meas. best 7.29
Kd 1 meas. best 5.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.29 6.95 51.0 3
Unchecked
CHEMBL612545
 IC50 7.29 7.29 51.0 2
MIA PaCa-2
CHEMBL614725
 IC50 7.29 7.29 51.0 1
SK-BR-3
CHEMBL613834
 IC50 6.19 6.19 640.0 1
Misshapen-like kinase 1
CHEMBL5518
 Kd 5.75 5.75 1766.0 1
HepG2
CHEMBL395
 IC50 5.46 5.46 3500.0 1
A549
CHEMBL392
 IC50 5.37 5.37 4270.0 1
MCF7
CHEMBL387
 IC50 5.24 5.24 5750.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 51.0 nM 7.29 Inhibition of mitochondrial complex 1 in bovine heart mitochondria incubated for... 33103432
Unchecked IC50 = 51.0 nM 7.29 Inhibition of mitochondrial complex I (unknown origin) incubated for 20 hrs by C... 34982568
MIA PaCa-2 IC50 = 51.0 nM 7.29 Cytotoxicity against human MIA PaCa-2 cells assessed as inhibition of cell growt... 35167303
Receptor tyrosine-protein kinase erbB-2 IC50 = 51.0 nM 7.29 Inhibition of ERBB2 (unknown origin) 36893622
Receptor tyrosine-protein kinase erbB-2 IC50 = 80.0 nM 7.1 Inhibition of ERBB2 (unknown origin) in human NCI-H1975 cells assessed as increa... 36893622
Receptor tyrosine-protein kinase erbB-2 IC50 = 350.0 nM 6.46 Inhibition of human HER2 incubated for 25 mins by ADP-Glo reagent based micropla... 35452936
SK-BR-3 IC50 = 640.0 nM 6.19 Antiproliferative activity against human SK-BR-3 cells overexpressing HER2 asses... 35452936
Misshapen-like kinase 1 Kd = 1766.0 nM 5.75 Kinobeads (epsilon), multiple immobilized ATP-competitive broad spectrum kinase ... 29191878
HepG2 IC50 = 3500.0 nM 5.46 Antiproliferative activity against HER2 negative human HepG2 cells assessed as r... 35452936
A549 IC50 = 4270.0 nM 5.37 Antiproliferative activity against HER2 weak positive human A549 cells assessed ... 35452936
MCF7 IC50 = 5750.0 nM 5.24 Antiproliferative activity against HER2 negative human MCF7 cells assessed as re... 35452936

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL4495565 SARS-CoV-2 6
29191878 10.1126/science.aan4368 Unchecked 4
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 3
35452936 10.1016/j.ejmech.2022.114325 SK-BR-3 2
36893622 10.1016/j.ejmech.2023.115219 Receptor tyrosine-protein kinase erbB-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
35452936 10.1016/j.ejmech.2022.114325 Receptor tyrosine-protein kinase erbB-2 2
29191878 10.1126/science.aan4368 Activin receptor type-1 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 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-2B 1
29191878 10.1126/science.aan4368 Activin receptor type-1B 1
29191878 10.1126/science.aan4368 Actin-related protein 2 1
29191878 10.1126/science.aan4368 Peroxisomal acyl-coenzyme A oxidase 3 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
38157838 10.1016/j.bmc.2023.117561 Unchecked 1
29191878 10.1126/science.aan4368 Tyrosine-protein kinase ABL2 1

Data from ChEMBL 36 via Core Engine