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Compound Detail

CHEMBL559787

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O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C[C@@H](O)[C@@H](O)C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL559787
Phase Preclinical
Structure Type MOL
InChI Key BZSUCLDZAQTFQJ-MSOLQXFVSA-N
7
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

397.4
MW (Da)
2.88
ALogP
5
HBA
3
HBD
79.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H19N3O3
MW 397.43
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness 0.49

Activity Summary

IC50 9 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.22 8.22 6.0 1
Mast cell
CHEMBL613709
 IC50 7.75 7.505 18.0 2
Jurkat
CHEMBL397
 IC50 7.01 6.005 98.0 2
T-cell
CHEMBL614309
 IC50 7.0 7.0 100.0 1
Tyrosine-protein kinase ZAP-70
CHEMBL2803
 IC50 6.7 6.7 200.0 1
Tyrosine-protein kinase SYK
CHEMBL2599
 IC50 6.52 6.52 300.0 1
Signal transducer and activator of transcription 5A
CHEMBL5403
 IC50 6.16 6.16 689.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 6.0 nM 8.22 Inhibition of JAK3 expressed in insect Sf21 cells assessed as inhibition of biot... 19427203
Mast cell IC50 = 18.0 nM 7.75 Inhibition of LPS-induced TNFalpha release in mast cells 19427203
Mast cell IC50 = 55.0 nM 7.26 Inhibition of hexosaminidase release in IgE-stimulated mast cells 19427203
Jurkat IC50 = 98.0 nM 7.01 Antiproliferative activity against JAK3 expressing IL2-stimulated human Jurkat c... 19427203
T-cell IC50 = 100.0 nM 7.0 Inhibition of IL2-induced PHA-stimulated healthy human T cells proliferation by ... 19427203
Tyrosine-protein kinase ZAP-70 IC50 = 200.0 nM 6.7 Inhibition of Zap70-mediated inhibition of biotinylated substrate phosphorylatio... 19427203
Tyrosine-protein kinase SYK IC50 = 300.0 nM 6.52 Inhibition of SYK-mediated inhibition of biotinylated substrate phosphorylation 19427203
Signal transducer and activator of transcription 5A IC50 = 689.0 nM 6.16 Inhibition of STAT5 phosphorylation in IL2-stimulated healthy human T cells by W... 19427203
Jurkat IC50 = 10000.0 nM 5.0 Antiproliferative activity against JAK3 expressing human resting Jurkat cells 19427203

Literature References

PubMed DOI Target Context # Activities
19427203 10.1016/j.bmcl.2009.04.039 Mus musculus 5
19427203 10.1016/j.bmcl.2009.04.039 Jurkat 2
19427203 10.1016/j.bmcl.2009.04.039 Mast cell 2
19427203 10.1016/j.bmcl.2009.04.039 Tyrosine-protein kinase JAK3 1
19427203 10.1016/j.bmcl.2009.04.039 Tyrosine-protein kinase SYK 1
19427203 10.1016/j.bmcl.2009.04.039 Tyrosine-protein kinase ZAP-70 1
19427203 10.1016/j.bmcl.2009.04.039 MAP kinase-activated protein kinase 2 1
19427203 10.1016/j.bmcl.2009.04.039 Tyrosine-protein kinase Lck 1
19427203 10.1016/j.bmcl.2009.04.039 Signal transducer and activator of transcription 5A 1
19427203 10.1016/j.bmcl.2009.04.039 T-cell 1

Data from ChEMBL 36 via Core Engine