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Compound Detail

CHEMBL4085582

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C=CC(=O)Nc1cccc(-c2ncnc3[nH]ccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4085582
Phase Preclinical
Structure Type MOL
InChI Key FFMBRNVTWGVDHP-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

264.3
MW (Da)
2.75
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H12N4O
MW 264.29
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -1.03

Activity Summary

IC50 9 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 9.52 8.2186 0.3 7
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 6.01 5.535 966.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 0.3 nM 9.52 Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (78... 28139931
Tyrosine-protein kinase JAK3 IC50 = 0.77 nM 9.11 Inhibition of JAK3 (unknown origin) incubated for 45 mins by LC-MS/MS analysis 32971426
Tyrosine-protein kinase JAK3 IC50 = 0.77 nM 9.11 Inhibition of JAK3 (unknown origin) incubated for 45 mins by LC-MS/MS analysis 32971426
Tyrosine-protein kinase JAK3 IC50 = 0.77 nM 9.11 Inhibition of JAK3 (unknown origin) preincubated for 1 hr followed by substrate ... 32971426
Tyrosine-protein kinase JAK3 IC50 = 29.0 nM 7.54 Inhibition of recombinant human GST-tagged cytoplasmic JAK3 catalytic domain (78... 28139931
Tyrosine-protein kinase JAK3 IC50 = 32.0 nM 7.5 Inhibition of JAK3 in human PBMC assessed as inhibition of IL-15 induced STAT5 p... 28139931
Tyrosine-protein kinase JAK1 IC50 = 966.0 nM 6.01 Inhibition of recombinant human GST-tagged cytoplasmic JAK1 catalytic domain (86... 28139931
Tyrosine-protein kinase JAK3 IC50 = 2280.0 nM 5.64 Inhibition of JAK3 in human whole blood assessed as inhibition of IL-15 induced ... 28139931
Tyrosine-protein kinase JAK1 IC50 = 8710.0 nM 5.06 Inhibition of recombinant human GST-tagged cytoplasmic JAK1 catalytic domain (86... 28139931

Literature References

PubMed DOI Target Context # Activities
28139931 10.1021/acs.jmedchem.6b01694 Tyrosine-protein kinase JAK3 4
32971426 10.1016/j.ejmech.2020.112836 Tyrosine-protein kinase JAK3 3
28139931 10.1021/acs.jmedchem.6b01694 Tyrosine-protein kinase JAK1 2
28139931 10.1021/acs.jmedchem.6b01694 Non-receptor tyrosine-protein kinase TYK2 1
28139931 10.1021/acs.jmedchem.6b01694 Tyrosine-protein kinase JAK2 1

Data from ChEMBL 36 via Core Engine