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

CHEMBL3908440

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)[nH]c2c(Cl)cccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3908440
Phase Preclinical
Structure Type MOL
InChI Key OCOXBIODBAHTNW-UHFFFAOYSA-N
2
Targets
14
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

571.0
MW (Da)
5.41
ALogP
5
HBA
4
HBD
134.0
PSA (Ų)
0.23
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 -0.44

Activity Summary

IC50 14 meas. best 9.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.46 9.2457 0.3 7
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.92 5.8086 1200.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.35 nM 9.46 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 0.35 nM 9.46 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 0.35 nM 9.46 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 0.35 nM 9.46 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 1.1 nM 8.96 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 1.1 nM 8.96 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 1.1 nM 8.96 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase JAK2 IC50 = 1200.0 nM 5.92 Jak2 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plate... -
Tyrosine-protein kinase JAK2 IC50 = 1200.0 nM 5.92 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -
Tyrosine-protein kinase JAK2 IC50 = 1200.0 nM 5.92 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. Th... -
Tyrosine-protein kinase JAK2 IC50 = 1200.0 nM 5.92 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -
Tyrosine-protein kinase JAK2 IC50 = 2200.0 nM 5.66 Jak2 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plate... -
Tyrosine-protein kinase JAK2 IC50 = 2200.0 nM 5.66 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -
Tyrosine-protein kinase JAK2 IC50 = 2200.0 nM 5.66 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. Th... -

Data from ChEMBL 36 via Core Engine