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Compound Detail

CHEMBL3899411

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Cc1c(-c2c(C#N)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 CHEMBL3899411
Phase Preclinical
Structure Type MOL
InChI Key XPVRMFBQTIJFQO-UHFFFAOYSA-N
2
Targets
19
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

575.6
MW (Da)
4.64
ALogP
7
HBA
3
HBD
146.9
PSA (Ų)
0.28
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H26FN5O4
MW 575.60
Aromatic Rings 6
Heavy Atoms 43
NP-Likeness -0.53

Activity Summary

IC50 19 meas. best 9.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.57 8.9991 0.3 11
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.72 5.67 1900.0 8

Pharmacokinetic Data

Parameter Value Units Species
AUC 178.44 ng.hr.mL-1 Mus musculus
Cmax 120.0 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.27 nM 9.57 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 0.27 nM 9.57 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 0.27 nM 9.57 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 0.27 nM 9.57 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 0.27 nM 9.57 Inhibition of full length recombinant human His-tagged BTK expressed in baculovi... 27583770
Tyrosine-protein kinase BTK IC50 = 1.0 nM 9.0 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 1.0 nM 9.0 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 1.0 nM 9.0 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 1.0 nM 9.0 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 6.0 nM 8.22 Inhibition of BTK in human Ramos-B cells assessed as suppression of BCR/anti-IgG... 27583770
Tyrosine-protein kinase BTK IC50 = 120.0 nM 6.92 Inhibition of BTK in human whole blood assessed as suppression of BCR/anti-IgM/I... 27583770
Tyrosine-protein kinase JAK2 IC50 = 1900.0 nM 5.72 Jak2 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plate... -
Tyrosine-protein kinase JAK2 IC50 = 1900.0 nM 5.72 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -
Tyrosine-protein kinase JAK2 IC50 = 1900.0 nM 5.72 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. Th... -
Tyrosine-protein kinase JAK2 IC50 = 1900.0 nM 5.72 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -
Tyrosine-protein kinase JAK2 IC50 = 2400.0 nM 5.62 Jak2 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plate... -
Tyrosine-protein kinase JAK2 IC50 = 2400.0 nM 5.62 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -
Tyrosine-protein kinase JAK2 IC50 = 2400.0 nM 5.62 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. Th... -
Tyrosine-protein kinase JAK2 IC50 = 2400.0 nM 5.62 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -

Literature References

PubMed DOI Target Context # Activities
27583770 10.1021/acs.jmedchem.6b01088 Tyrosine-protein kinase BTK 3
27583770 10.1021/acs.jmedchem.6b01088 ADMET 3
27583770 10.1021/acs.jmedchem.6b01088 Unchecked 1

Data from ChEMBL 36 via Core Engine