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Compound Detail

CHEMBL4875332

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C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)[nH]c23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4875332
Phase Preclinical
Structure Type MOL
InChI Key MHGMKTVDZXADNH-UHFFFAOYSA-N
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
3.17
ALogP
5
HBA
2
HBD
105.7
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21N5O3
MW 439.48
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.94

Activity Summary

IC50 8 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.54 8.54 2.9 1
Ramos
CHEMBL614629
 IC50 7.67 7.67 21.5 1
Cytoplasmic tyrosine-protein kinase BMX
CHEMBL3834
 IC50 7.56 7.56 27.5 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.53 7.53 29.7 1
TMD8
CHEMBL4296503
 IC50 6.65 6.65 222.0 1
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
 IC50 6.13 6.13 734.0 1
MOLM-13
CHEMBL3706572
 IC50 6.07 6.07 853.0 1
HEK-293T
CHEMBL3706568
 IC50 5.38 5.38 4155.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 2.9 nM 8.54 Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown... 34391034
Ramos IC50 = 21.5 nM 7.67 Antiproliferative activity against human Ramos cells assessed as reduction in ce... 34391034
Cytoplasmic tyrosine-protein kinase BMX IC50 = 27.5 nM 7.56 Inhibition of N-terminal GST-tagged BMX (1 to 675 residues) (unknown origin) exp... 34391034
Epidermal growth factor receptor IC50 = 29.7 nM 7.53 Inhibition of N-terminal DYKDDDD-tagged EGFR (669 to 1210 residues) (unknown ori... 34391034
TMD8 IC50 = 222.0 nM 6.65 Antiproliferative activity against human TMD8 cells assessed as reduction in cel... 34391034
Tyrosine-protein kinase ITK/TSK IC50 = 734.0 nM 6.13 Inhibition of N-terminal GST-tagged ITK (2 to 620 residues) (unknown origin) exp... 34391034
MOLM-13 IC50 = 853.0 nM 6.07 Antiproliferative activity against human MOLM-13 cells assessed as reduction in ... 34391034
HEK-293T IC50 = 4155.0 nM 5.38 Antiproliferative activity against human HEK293T cells assessed as reduction in ... 34391034

Literature References

PubMed DOI Target Context # Activities
34391034 10.1016/j.ejmech.2021.113724 Unchecked 3
34391034 10.1016/j.ejmech.2021.113724 Tyrosine-protein kinase BTK 1
34391034 10.1016/j.ejmech.2021.113724 Epidermal growth factor receptor 1
34391034 10.1016/j.ejmech.2021.113724 Cytoplasmic tyrosine-protein kinase BMX 1
34391034 10.1016/j.ejmech.2021.113724 Tyrosine-protein kinase ITK/TSK 1
34391034 10.1016/j.ejmech.2021.113724 TMD8 1
34391034 10.1016/j.ejmech.2021.113724 Ramos 1
34391034 10.1016/j.ejmech.2021.113724 MOLM-13 1
34391034 10.1016/j.ejmech.2021.113724 HEK-293T 1

Data from ChEMBL 36 via Core Engine