Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3891545

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Cc1c(-c2c(F)cc(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 CHEMBL3891545
Phase Preclinical
Structure Type MOL
InChI Key MKZXRTJEMMVZLT-UHFFFAOYSA-N
2
Targets
26
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

571.0
MW (Da)
5.18
ALogP
6
HBA
3
HBD
122.6
PSA (Ų)
0.27
QED
2
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H24ClFN4O4
MW 571.01
Aromatic Rings 6
Heavy Atoms 41
NP-Likeness -0.55

Activity Summary

IC50 26 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.72 8.7306 0.2 18
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.89 5.89 1300.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.19 nM 9.72 Inhibition of recombinant full-length His-tagged human BTK expressed in baculovi... 33214829
Tyrosine-protein kinase BTK IC50 = 0.19 nM 9.72 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 0.19 nM 9.72 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 0.19 nM 9.72 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 0.19 nM 9.72 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 0.22 nM 9.66 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 0.22 nM 9.66 Inhibition of recombinant full-length His-tagged human BTK expressed in baculovi... 33214829
Tyrosine-protein kinase BTK IC50 = 0.22 nM 9.66 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 0.22 nM 9.66 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 0.22 nM 9.66 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 6.3 nM 8.2 Inhibition of recombinant full-length His-tagged human BTK expressed in baculovi... 33214829
Tyrosine-protein kinase BTK IC50 = 6.6 nM 8.18 Inhibition of BTK in human Ramos B cells assessed as reduction in goat anti huma... 33214829
Tyrosine-protein kinase BTK IC50 = 7.2 nM 8.14 Inhibition of recombinant full-length His-tagged human BTK expressed in baculovi... 33214829
Tyrosine-protein kinase BTK IC50 = 7.6 nM 8.12 Inhibition of BTK in human Ramos B cells assessed as reduction in goat anti huma... 33214829
Tyrosine-protein kinase BTK IC50 = 37.0 nM 7.43 Inhibition of BTK in human whole blood assessed as reduction in goat anti human ... 33214829
Tyrosine-protein kinase BTK IC50 = 64.0 nM 7.19 Inhibition of BTK in human whole blood assessed as reduction in goat anti human ... 33214829
Tyrosine-protein kinase BTK IC50 = 170.0 nM 6.77 Inhibition of BTK in human Ramos B cells assessed as reduction in goat anti huma... 33214829
Tyrosine-protein kinase BTK IC50 = 600.0 nM 6.22 Inhibition of BTK in human Ramos B cells assessed as reduction in goat anti huma... 33214829
Tyrosine-protein kinase JAK2 IC50 = 1300.0 nM 5.89 Jak2 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plate... -
Tyrosine-protein kinase JAK2 IC50 = 1300.0 nM 5.89 Jak2 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plate... -

Literature References

PubMed DOI Target Context # Activities
33214829 10.1021/acsmedchemlett.0c00335 Tyrosine-protein kinase BTK 12
33214829 10.1021/acsmedchemlett.0c00335 Unchecked 4

Data from ChEMBL 36 via Core Engine