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Compound Detail

CHEMBL3952795

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Cc1c(-c2c(F)cc(C(N)=O)c3[nH]c4c(c23)CC[C@@H](C(C)(C)O)C4)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3952795
Phase Preclinical
Structure Type MOL
InChI Key ZRYMMWAJAFUANM-MRXNPFEDSA-N
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

572.6
MW (Da)
4.40
ALogP
6
HBA
3
HBD
123.1
PSA (Ų)
0.30
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H30F2N4O4
MW 572.61
Aromatic Rings 5
Heavy Atoms 42
NP-Likeness -0.25

Activity Summary

IC50 9 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.66 7.8933 2.2 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 2.2 nM 8.66 Inhibition of full length recombinant human His-tagged BTK expressed in baculovi... 27583770
Tyrosine-protein kinase BTK IC50 = 2.2 nM 8.66 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 2.2 nM 8.66 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 2.2 nM 8.66 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 2.2 nM 8.66 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 36.0 nM 7.44 Inhibition of BTK in human Ramos-B cells assessed as suppression of BCR/anti-IgG... 27583770
Tyrosine-protein kinase BTK IC50 = 88.3 nM 7.05 Inhibition of BTK in human whole blood-derived CD19+ B cells assessed as suppres... 29457982
Tyrosine-protein kinase BTK IC50 = 150.0 nM 6.82 Inhibition of BTK in human whole blood assessed as suppression of BCR/anti-IgM/I... 27583770
Tyrosine-protein kinase BTK IC50 = 374.3 nM 6.43 Inhibition of BTK in human whole blood derived-basophils assessed as suppression... 29457982

Literature References

PubMed DOI Target Context # Activities
27583770 10.1021/acs.jmedchem.6b01088 Tyrosine-protein kinase BTK 3
29457982 10.1021/acs.jmedchem.7b01712 Tyrosine-protein kinase BTK 3
27583770 10.1021/acs.jmedchem.6b01088 Unchecked 1
29457982 10.1021/acs.jmedchem.7b01712 Cytoplasmic tyrosine-protein kinase BMX 1
29457982 10.1021/acs.jmedchem.7b01712 Tyrosine-protein kinase TXK 1
29457982 10.1021/acs.jmedchem.7b01712 Tyrosine-protein kinase Blk 1
29457982 10.1021/acs.jmedchem.7b01712 Tyrosine-protein kinase JAK3 1
29457982 10.1021/acs.jmedchem.7b01712 Receptor tyrosine-protein kinase erbB-2 1
29457982 10.1021/acs.jmedchem.7b01712 Epidermal growth factor receptor 1
29457982 10.1021/acs.jmedchem.7b01712 Leukocyte tyrosine kinase receptor 1
29457982 10.1021/acs.jmedchem.7b01712 Receptor tyrosine-protein kinase erbB-4 1
29457982 10.1021/acs.jmedchem.7b01712 Tyrosine-protein kinase Tec 1

Data from ChEMBL 36 via Core Engine