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Compound Detail

CHEMBL3931086

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Cc1cc(C(N)=O)c2[nH]c3cc(C(C)(C)O)ccc3c2c1-c1cccc(-n2c(=O)c3cccc(F)c3n(C)c2=O)c1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3931086
Phase Preclinical
Structure Type MOL
InChI Key DYOZBZNVCJZQTG-UHFFFAOYSA-N
2
Targets
11
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

564.6
MW (Da)
5.07
ALogP
6
HBA
3
HBD
123.1
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 C33H29FN4O4
MW 564.62
Aromatic Rings 6
Heavy Atoms 42
NP-Likeness -0.32

Activity Summary

IC50 11 meas. best 9.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 9.19 8.6143 0.7 7
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.1 6.1 790.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 27101.76 ng.hr.mL-1 Mus musculus
Cmax 6300.0 nM Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 0.65 nM 9.19 Inhibition of full length recombinant human His-tagged BTK expressed in baculovi... 27583770
Tyrosine-protein kinase BTK IC50 = 0.66 nM 9.18 Btk Enzyme Assay: To V-bottom 384-well plates were added test compounds, human r... -
Tyrosine-protein kinase BTK IC50 = 0.66 nM 9.18 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 0.66 nM 9.18 Enzyme Assay: To V-bottom 384-well plates were added test compounds, human recom... -
Tyrosine-protein kinase BTK IC50 = 0.66 nM 9.18 Human Recombinant Btk Enzyme Assay: To V-bottom 384-well plates were added test ... -
Tyrosine-protein kinase BTK IC50 = 17.0 nM 7.77 Inhibition of BTK in human Ramos-B cells assessed as suppression of BCR/anti-IgG... 27583770
Tyrosine-protein kinase BTK IC50 = 240.0 nM 6.62 Inhibition of BTK in human whole blood assessed as suppression of BCR/anti-IgM/I... 27583770
Tyrosine-protein kinase JAK2 IC50 = 790.0 nM 6.1 Jak2 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plate... -
Tyrosine-protein kinase JAK2 IC50 = 790.0 nM 6.1 Jak2 Tyrosine Kinase Assay: Compounds with activity against Jak2 tyrosine kinase... -
Tyrosine-protein kinase JAK2 IC50 = 790.0 nM 6.1 Tyrosine Kinase Assay: The assays were performed in V-bottom 384-well plates. Th... -
Tyrosine-protein kinase JAK2 IC50 = 790.0 nM 6.1 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 4
27583770 10.1021/acs.jmedchem.6b01088 Tyrosine-protein kinase BTK 3
27583770 10.1021/acs.jmedchem.6b01088 Unchecked 1

Data from ChEMBL 36 via Core Engine