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Compound Detail

CHEMBL4743497

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Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1c(=O)cc2c(F)cccn2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4743497
Phase Preclinical
Structure Type MOL
InChI Key AXNKUCHUGAZVMO-UHFFFAOYSA-N
2
Targets
13
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

536.6
MW (Da)
4.53
ALogP
6
HBA
3
HBD
122.6
PSA (Ų)
0.31
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H25FN4O4
MW 536.56
Aromatic Rings 6
Heavy Atoms 40
NP-Likeness -0.46

Activity Summary

IC50 13 meas. best 9.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.07 8.1036 0.9 11
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.06 6.04 880.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 15023.68 ng.hr.mL-1 Mus musculus
Cmax 5200.0 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.86 nM 9.07 Inhibition of recombinant full-length His-tagged human BTK expressed in baculovi... 33214829
Tyrosine-protein kinase BTK IC50 = 0.93 nM 9.03 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 1.2 nM 8.92 Inhibition of recombinant full-length His-tagged human BTK expressed in baculovi... 33214829
Tyrosine-protein kinase BTK IC50 = 1.7 nM 8.77 Inhibition of recombinant full-length His-tagged human BTK expressed in baculovi... 33214829
Tyrosine-protein kinase BTK IC50 = 1.7 nM 8.77 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 14.0 nM 7.85 Inhibition of BTK in human Ramos B cells assessed as reduction in goat anti huma... 33214829
Tyrosine-protein kinase BTK IC50 = 18.0 nM 7.75 Inhibition of BTK in human Ramos B cells assessed as reduction in goat anti huma... 33214829
Tyrosine-protein kinase BTK IC50 = 19.0 nM 7.72 Inhibition of BTK in human Ramos B cells assessed as reduction in goat anti huma... 33214829
Tyrosine-protein kinase BTK IC50 = 75.0 nM 7.12 Inhibition of BTK in human whole blood assessed as reduction in goat anti human ... 33214829
Tyrosine-protein kinase BTK IC50 = 79.0 nM 7.1 Inhibition of BTK in human whole blood assessed as reduction in goat anti human ... 33214829
Tyrosine-protein kinase BTK IC50 = 91.0 nM 7.04 Inhibition of BTK in human whole blood assessed as reduction in goat anti human ... 33214829
Tyrosine-protein kinase JAK2 IC50 = 880.0 nM 6.06 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -
Tyrosine-protein kinase JAK2 IC50 = 960.0 nM 6.02 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -

Literature References

PubMed DOI Target Context # Activities
33214829 10.1021/acsmedchemlett.0c00335 Tyrosine-protein kinase BTK 9
33214829 10.1021/acsmedchemlett.0c00335 Unchecked 3
33214829 10.1021/acsmedchemlett.0c00335 ADMET 2

Data from ChEMBL 36 via Core Engine