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Compound Detail

CHEMBL3936249

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Cc1c(-c2c(Cl)cc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1c(=O)c2cccc(F)c2n(C)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3936249
Phase Preclinical
Structure Type MOL
InChI Key RPVBCNJYGWBTLR-UHFFFAOYSA-N
2
Targets
34
Activities
1
Assay Types
2
PK Parameters
4
Publications
0
Known Names

Molecular Properties

585.0
MW (Da)
5.42
ALogP
6
HBA
3
HBD
123.1
PSA (Ų)
0.26
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 C32H26ClFN4O4
MW 585.04
Aromatic Rings 6
Heavy Atoms 42
NP-Likeness -0.44

Activity Summary

IC50 34 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.4 8.5873 0.4 22
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.04 5.82 910.0 12

Pharmacokinetic Data

Parameter Value Units Species
AUC 23986.64 ng.hr.mL-1 Mus musculus
Cmax 4700.0 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.4 nM 9.4 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 0.4 nM 9.4 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 0.4 nM 9.4 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 0.4 nM 9.4 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 1.0 nM 9.0 Inhibition of full length recombinant human His-tagged BTK expressed in baculovi... 27583770
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 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 = 1.8 nM 8.74 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 1.8 nM 8.74 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 1.8 nM 8.74 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 1.8 nM 8.74 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 2.1 nM 8.68 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 2.1 nM 8.68 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 2.1 nM 8.68 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 2.1 nM 8.68 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 4.0 nM 8.4 Inhibition of full length recombinant human His-tagged BTK expressed in baculovi... 27583770
Tyrosine-protein kinase BTK IC50 = 11.0 nM 7.96 Inhibition of BTK in human Ramos-B cells assessed as suppression of BCR/anti-IgG... 27583770
Tyrosine-protein kinase BTK IC50 = 90.0 nM 7.05 Inhibition of BTK in human whole blood assessed as suppression of BCR/anti-IgM/I... 27583770

Literature References

PubMed DOI Target Context # Activities
27583770 10.1021/acs.jmedchem.6b01088 Tyrosine-protein kinase BTK 6
27583770 10.1021/acs.jmedchem.6b01088 ADMET 5
27583770 10.1021/acs.jmedchem.6b01088 No relevant target 2
27583770 10.1021/acs.jmedchem.6b01088 Unchecked 1

Data from ChEMBL 36 via Core Engine