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Compound Detail

CHEMBL3936156

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Cc1c(-c2c(Cl)cc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1c(=O)[nH]c2c(F)cccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3936156
Phase Preclinical
Structure Type MOL
InChI Key YKIOXAGXNAHDOG-UHFFFAOYSA-N
2
Targets
20
Activities
1
Assay Types
0
PK Parameters
2
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 -0.41

Activity Summary

IC50 20 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 8.92 8.4867 1.2 12
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.52 6.38 300.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 1.2 nM 8.92 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 1.2 nM 8.92 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 1.2 nM 8.92 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 1.2 nM 8.92 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 1.2 nM 8.92 Inhibition of full length recombinant human His-tagged BTK expressed in baculovi... 27583770
Tyrosine-protein kinase BTK IC50 = 1.6 nM 8.8 Inhibition of full length recombinant human His-tagged BTK expressed in baculovi... 27583770
Tyrosine-protein kinase BTK IC50 = 2.9 nM 8.54 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 2.9 nM 8.54 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 2.9 nM 8.54 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 2.9 nM 8.54 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 20.0 nM 7.7 Inhibition of BTK in human whole blood assessed as suppression of BCR/anti-IgM/I... 27583770
Tyrosine-protein kinase BTK IC50 = 260.0 nM 6.58 Inhibition of BTK in human whole blood assessed as suppression of BCR/anti-IgM/I... 27583770
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 = 570.0 nM 6.24 Jak2 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plate... -
Tyrosine-protein kinase JAK2 IC50 = 570.0 nM 6.24 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -
Tyrosine-protein kinase JAK2 IC50 = 570.0 nM 6.24 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. Th... -
Tyrosine-protein kinase JAK2 IC50 = 570.0 nM 6.24 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -

Literature References

PubMed DOI Target Context # Activities
27583770 10.1021/acs.jmedchem.6b01088 ADMET 6
27583770 10.1021/acs.jmedchem.6b01088 Tyrosine-protein kinase BTK 4

Data from ChEMBL 36 via Core Engine