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Compound Detail

CHEMBL3954590

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Cn1c(=O)n(-c2cccc(-c3c(Cl)cc(C(N)=O)c4[nH]c5cc(C(C)(C)O)ccc5c34)c2Cl)c(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3954590
Phase Preclinical
Structure Type MOL
InChI Key JDCRUGNUAHGYLE-UHFFFAOYSA-N
2
Targets
16
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

587.5
MW (Da)
5.62
ALogP
6
HBA
3
HBD
123.1
PSA (Ų)
0.25
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 C31H24Cl2N4O4
MW 587.46
Aromatic Rings 6
Heavy Atoms 41
NP-Likeness -0.30

Activity Summary

IC50 16 meas. best 9.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.33 9.015 0.5 8
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.92 5.81 1200.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.47 nM 9.33 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 0.47 nM 9.33 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 0.47 nM 9.33 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 0.47 nM 9.33 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 2.0 nM 8.7 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 2.0 nM 8.7 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 2.0 nM 8.7 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 2.0 nM 8.7 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
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 = 2000.0 nM 5.7 Jak2 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plate... -
Tyrosine-protein kinase JAK2 IC50 = 2000.0 nM 5.7 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -
Tyrosine-protein kinase JAK2 IC50 = 2000.0 nM 5.7 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. Th... -
Tyrosine-protein kinase JAK2 IC50 = 2000.0 nM 5.7 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -

Data from ChEMBL 36 via Core Engine