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Compound Detail

CHEMBL4756476

NEMTABRUTINIB
🧪 Phase III
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🧪 Phase III
O=C(c1ccc(Oc2ccccc2)cc1Cl)c1c[nH]c2ncnc(N[C@@H]3CC[C@@H](CO)OC3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4756476
Name NEMTABRUTINIB
Phase Phase III
Structure Type MOL
InChI Key JSFCZQSJQXFJDS-QAPCUYQASA-N

Known Names

ARQ-531 MK-1026 Nemtabrutinib
3
Targets
12
Activities
1
Assay Types
0
PK Parameters
6
Publications
3
Known Names
4
Indications

Molecular Properties

478.9
MW (Da)
4.59
ALogP
7
HBA
3
HBD
109.4
PSA (Ų)
0.33
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -tinib
USAN Year 2022

Extended Properties

Molecular Formula C25H23ClN4O4
MW 478.94
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.52

Indications

Leukemia, Lymphocytic, Chronic, B-Cell Hematologic Neoplasms Liver Diseases Neoplasms

Activity Summary

IC50 12 meas. best 9.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.41 9.206 0.4 10
JeKo-1
CHEMBL4296445
 IC50 7.18 7.18 66.1 1
BaF3
CHEMBL614524
 IC50 6.26 6.26 547.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.39 nM 9.41 Inhibition of wild type human BTK C481S mutant using poly[Glu:Tyr] (4:1) as subs... 32432477
Tyrosine-protein kinase BTK IC50 = 0.39 nM 9.41 Inhibition of BTK C481S mutant (unknown origin) 34839996
Tyrosine-protein kinase BTK IC50 = 0.39 nM 9.41 Inhibition of full length BTK C481S mutant (unknown origin) in presence of ATP 37119666
Tyrosine-protein kinase BTK IC50 = 0.39 nM 9.41 Radiometric Assay: Enzyme assay using full length recombinant active form of wil... -
Tyrosine-protein kinase BTK IC50 = 0.85 nM 9.07 Inhibition of wild type human BTK using poly[Glu:Tyr] (4:1) as substrate in pres... 32432477
Tyrosine-protein kinase BTK IC50 = 0.85 nM 9.07 Inhibition of full-length wild-type BTK (unknown origin) 34839996
Tyrosine-protein kinase BTK IC50 = 0.85 nM 9.07 Reversible inhibition of human BTK 33773287
Tyrosine-protein kinase BTK IC50 = 0.85 nM 9.07 Inhibition of full length wild-type BTK (unknown origin) in presence of ATP 37119666
Tyrosine-protein kinase BTK IC50 = 0.85 nM 9.07 Radiometric Assay: Enzyme assay using full length recombinant active form of wil... -
Tyrosine-protein kinase BTK IC50 = 0.85 nM 9.07 Radiometric Assay: Enzyme assay using full length recombinant active form of wil... -
JeKo-1 IC50 = 66.1 nM 7.18 Antiproliferative activity against human JeKo-1 cells assessed as inhibition of ... 37119666
BaF3 IC50 = 547.9 nM 6.26 Antiproliferative activity against mouse BaF3 cells expressing BTK C481S mutant ... 37119666

Literature References

PubMed DOI Target Context # Activities
32432477 10.1021/acs.jmedchem.0c00507 Tyrosine-protein kinase BTK 2
34839996 10.1016/j.ejmech.2021.114009 Tyrosine-protein kinase BTK 2
37119666 10.1016/j.ejmech.2023.115403 Tyrosine-protein kinase BTK 2
33773287 10.1016/j.ejmech.2021.113356 Tyrosine-protein kinase BTK 1
37119666 10.1016/j.ejmech.2023.115403 JeKo-1 1
37119666 10.1016/j.ejmech.2023.115403 BaF3 1

Data from ChEMBL 36 via Core Engine