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Compound Detail

CHEMBL5871332

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N#Cc1ccc(COc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5871332
Phase Preclinical
Structure Type MOL
InChI Key QZXABVVSCDZCLR-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
3.59
ALogP
7
HBA
1
HBD
105.2
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18N6O2
MW 410.44
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.76

Activity Summary

IC50 12 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 9.0 9.0 1.0 3
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.52 7.52 30.0 3
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.96 6.96 110.0 3
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.42 6.42 380.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 1.0 nM 9.0 Kinase Assay: A kinase selectivity panel which measures substrate peptide phosph... -
Tyrosine-protein kinase JAK1 IC50 = 1.0 nM 9.0 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Tyrosine-protein kinase JAK1 IC50 = 1.0 nM 9.0 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Tyrosine-protein kinase JAK2 IC50 = 30.0 nM 7.52 Kinase Assay: A kinase selectivity panel which measures substrate peptide phosph... -
Tyrosine-protein kinase JAK2 IC50 = 30.0 nM 7.52 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Tyrosine-protein kinase JAK2 IC50 = 30.0 nM 7.52 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 110.0 nM 6.96 Kinase Assay: A kinase selectivity panel which measures substrate peptide phosph... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 110.0 nM 6.96 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 110.0 nM 6.96 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Tyrosine-protein kinase JAK3 IC50 = 380.0 nM 6.42 Kinase Assay: A kinase selectivity panel which measures substrate peptide phosph... -
Tyrosine-protein kinase JAK3 IC50 = 380.0 nM 6.42 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -
Tyrosine-protein kinase JAK3 IC50 = 380.0 nM 6.42 Biochemical Activity Assay: The assays were performed in 384-well, low volume mi... -

Data from ChEMBL 36 via Core Engine