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Compound Detail

CHEMBL4751952

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

Basic Information

ChEMBL ID CHEMBL4751952
Phase Preclinical
Structure Type MOL
InChI Key RXHAROKPHMWUME-UHFFFAOYSA-N
2
Targets
13
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

553.0
MW (Da)
5.04
ALogP
6
HBA
3
HBD
122.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H25ClN4O4
MW 553.02
Aromatic Rings 6
Heavy Atoms 40
NP-Likeness -0.41

Activity Summary

IC50 13 meas. best 9.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.39 8.2327 0.4 11
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.0 5.98 1000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 12719.46 ng.hr.mL-1 Mus musculus
Cmax 3500.0 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.41 nM 9.39 Inhibition of recombinant full-length His-tagged human BTK expressed in baculovi... 33214829
Tyrosine-protein kinase BTK IC50 = 0.41 nM 9.39 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 0.94 nM 9.03 Inhibition of recombinant full-length His-tagged human BTK expressed in baculovi... 33214829
Tyrosine-protein kinase BTK IC50 = 1.0 nM 9.0 Inhibition of recombinant full-length His-tagged human BTK expressed in baculovi... 33214829
Tyrosine-protein kinase BTK IC50 = 1.0 nM 9.0 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 12.0 nM 7.92 Inhibition of BTK in human Ramos B cells assessed as reduction in goat anti huma... 33214829
Tyrosine-protein kinase BTK IC50 = 13.0 nM 7.89 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 = 69.0 nM 7.16 Inhibition of BTK in human whole blood assessed as reduction in goat anti human ... 33214829
Tyrosine-protein kinase BTK IC50 = 78.0 nM 7.11 Inhibition of BTK in human whole blood assessed as reduction in goat anti human ... 33214829
Tyrosine-protein kinase BTK IC50 = 120.0 nM 6.92 Inhibition of BTK in human whole blood assessed as reduction in goat anti human ... 33214829
Tyrosine-protein kinase JAK2 IC50 = 1000.0 nM 6.0 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -
Tyrosine-protein kinase JAK2 IC50 = 1100.0 nM 5.96 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 3

Data from ChEMBL 36 via Core Engine