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Compound Detail

CHEMBL4238256

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CCC(=O)Nc1cccc(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4238256
Phase Preclinical
Structure Type MOL
InChI Key GMLFNWIALDGQSP-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

429.5
MW (Da)
4.97
ALogP
3
HBA
4
HBD
108.2
PSA (Ų)
0.36
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H27N3O3
MW 429.52
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.39

Activity Summary

IC50 8 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.14 8.0263 7.3 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 7.3 nM 8.14 Inhibition of recombinant human full-length His-tagged BTK cytoplasmic domain ex... 30097367
Tyrosine-protein kinase BTK IC50 = 7.3 nM 8.14 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 7.3 nM 8.14 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 7.3 nM 8.14 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 7.3 nM 8.14 Human Recombinant Btk Dissociation Dialysis Assay : A test compound was incubate... -
Tyrosine-protein kinase BTK IC50 = 7.3 nM 8.14 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 7.3 nM 8.14 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 59.0 nM 7.23 Inhibition of BTK in human Ramos cells assessed as reduction in intracellular ca... 30097367

Literature References

PubMed DOI Target Context # Activities
30097367 10.1016/j.bmcl.2018.07.041 Tyrosine-protein kinase BTK 3

Data from ChEMBL 36 via Core Engine