General
Preferred name
nemtabrutinib
Synonyms
ARQ 531 ()
ARQ-531 ()
MK-1026 ()
Nemtabrutinib (ARQ 531) ()
P&D ID
PD088188
CAS
2095393-15-8
Tags
available
drug candidate
Drug indication
Hematologic tumour
lymphoid neoplasm
Drug Status
investigational
Max Phase
3.0
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION Nemtabrutinib (ARQ 531) is a reversible non-covalent and orally active inhibitor of Bruton¡¯s Tyrosine Kinase (BTK), with IC50s of 0.85 nM and 0.39 nM for WT-BTK and C481S-BTK, respectively.
PRICE 125
DESCRIPTION Nemtabrutinib (ARQ-531) is a reversible, ATP-competitive kinase inhibitor, that was originally designed to inhibit Bruton tyrosine kinase (BTK) . It does not interact with BTK's catalytic domain Cys481 so may not be susceptible to resistance conferred by mutation of this residue. This is in contrast to ibrutinib, which is sensitive to alterations at Cys481. Nemtabrutinib has inhibitory activities against a range of other TEC family kinases, as well as Src and Trk kinases . This non-selective activity is believed to contribute to nemtabrutinib's efficacy against chronic lymphocytic leukemia cells. (GtoPdb)
DESCRIPTION ARQ-531 is a potent and orally active BTK inhibitor with potential antineoplastic activity. ARQ 531 is a reversible non-covalent inhibitor of Bruton's Tyrosine Kinase (BTK), with IC50s of 0.85 nM and 0.39 nM for WT-BTK and C481S-BTK, respectively. It also has a distinct kinase selectivity profile with strong inhibitory activity against several key oncogenic drivers from TEC, Trk and Src family kinases. In GCB-DLBCL cell lines (SUDHL-4 and DOHH-2), ARQ 531 potently suppressed expression of anti-apoptotic c-Myc and BCL6 oncoproteins in a dose-dependent fashion, and concomitantly induced apoptotic cleavage of PARP protein. (BOC Sciences Bioactive Compounds)
DESCRIPTION ARQ-531 is a potent and orally active BTK inhibitor with potential antineoplastic activity, with IC50s of 0.85 nM and 0.39 nM for WT-BTK and C481S-BTK, respectively. (TargetMol Bioactive Compound Library)
Cell lines
2
Organisms
0
Compound Sets
11
BOC Sciences Bioactive Compounds
arq-531-cas-2095393-15-8-291089
Cayman Chemical Bioactives
30165
ChEMBL Drugs
CHEMBL4756476
DrugBank
DB18866
DrugMAP
DMRG0A3
Guide to Pharmacology
11413
MedChem Express Bioactive Compound Library
HY-112215
PKIDB
ReFrame library
Selleckchem Bioactive Compound Library
arq531
TargetMol Bioactive Compound Library
T14323
External IDs
17
Properties
(calculated by RDKit )
Molecular Weight
478.14
Hydrogen Bond Acceptors
7
Hydrogen Bond Donors
3
Rotatable Bonds
7
Ring Count
5
Aromatic Ring Count
4
cLogP
4.59
TPSA
109.36
Fraction CSP3
0.24
Chiral centers
2.0
Largest ring
6.0
QED
0.33
Structural alerts
0
No structural alerts detected
Custom attributes
(extracted from source data)
Target
BTK
C481S-BTK
WT-BTK
Pathway
Angiogenesis
Tyrosine Kinase/Adaptors
Protein Tyrosine Kinase/RTK
Solubility
Solube to 95 mg/mL in DMSO,to 7 mg/mL in ethanol. Insoluble in water.
Source data