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Compound Detail

CHEMBL3917869

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Cc1c(-c2c(Cl)cc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1c(=O)cc2sccn2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3917869
Phase Preclinical
Structure Type MOL
InChI Key VUSIZNYCXFPUFG-UHFFFAOYSA-N
2
Targets
16
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

559.0
MW (Da)
5.10
ALogP
7
HBA
3
HBD
122.6
PSA (Ų)
0.28
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 C29H23ClN4O4S
MW 559.05
Aromatic Rings 6
Heavy Atoms 39
NP-Likeness -0.40

Activity Summary

IC50 16 meas. best 9.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.51 9.49 0.3 8
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.52 6.475 300.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.31 nM 9.51 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 0.31 nM 9.51 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 0.31 nM 9.51 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 0.31 nM 9.51 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 0.34 nM 9.47 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 0.34 nM 9.47 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 0.34 nM 9.47 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 0.34 nM 9.47 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase JAK2 IC50 = 300.0 nM 6.52 Jak2 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plate... -
Tyrosine-protein kinase JAK2 IC50 = 300.0 nM 6.52 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -
Tyrosine-protein kinase JAK2 IC50 = 300.0 nM 6.52 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. Th... -
Tyrosine-protein kinase JAK2 IC50 = 300.0 nM 6.52 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -
Tyrosine-protein kinase JAK2 IC50 = 370.0 nM 6.43 Jak2 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plate... -
Tyrosine-protein kinase JAK2 IC50 = 370.0 nM 6.43 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -
Tyrosine-protein kinase JAK2 IC50 = 370.0 nM 6.43 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. Th... -
Tyrosine-protein kinase JAK2 IC50 = 370.0 nM 6.43 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -

Data from ChEMBL 36 via Core Engine