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Compound Detail

CHEMBL5071372

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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 CHEMBL5071372
Phase Preclinical
Structure Type MOL
InChI Key JSFCZQSJQXFJDS-MAUKXSAKSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

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 Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

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

Activity Summary

IC50 8 meas. best 9.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.41 8.4567 0.4 6
TMD8
CHEMBL4296503
 IC50 6.72 6.68 188.6 2

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 BTK C481S mutant (unknown origin) 34509879
Tyrosine-protein kinase BTK IC50 = 0.85 nM 9.07 Inhibition of wild type BTK (unknown origin) 34509879
Tyrosine-protein kinase BTK IC50 = 7.0 nM 8.15 Radiometric Assay: Enzyme assay using full length recombinant active form of wil... -
Tyrosine-protein kinase BTK IC50 = 8.2 nM 8.09 Inhibition of full length N-terminal GST fusion tagged human BTK expressed in ba... 34509879
Tyrosine-protein kinase BTK IC50 = 9.7 nM 8.01 Radiometric Assay: Enzyme assay using full length recombinant active form of wil... -
Tyrosine-protein kinase BTK IC50 = 9.7 nM 8.01 Radiometric Assay: Enzyme assay using full length recombinant active form of wil... -
TMD8 IC50 = 188.6 nM 6.72 Antiproliferative activity against wild type BTK expressing human TMD8 cells ass... 34509879
TMD8 IC50 = 229.2 nM 6.64 Antiproliferative activity against human TMD8 cells harboring BTK C481S mutant a... 34509879

Literature References

PubMed DOI Target Context # Activities
34509879 10.1016/j.ejmech.2021.113820 Tyrosine-protein kinase BTK 5
34509879 10.1016/j.ejmech.2021.113820 TMD8 2
34509879 10.1016/j.ejmech.2021.113820 Protein cereblon/Tyrosine-protein kinase BTK 1

Data from ChEMBL 36 via Core Engine