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Compound Detail

CHEMBL4128410

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CN(C)C(=O)/C=C/c1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4128410
Phase Preclinical
Structure Type MOL
InChI Key NEEOSFZCVGCXOH-PKNBQFBNSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
4.78
ALogP
5
HBA
1
HBD
80.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N5O2
MW 403.49
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.80

Activity Summary

IC50 10 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.72 7.72 19.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.66 7.475 22.0 4
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.11 7.11 78.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.95 6.95 113.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 19.0 nM 7.72 Inhibition of human JAK1 using poly[Glu:Tyr] (4:1) as substrate in presence of 1... 29852068
Tyrosine-protein kinase JAK1 IC50 = 19.0 nM 7.72 Inhibition of JAK1 (unknown origin) in presence of ATP by radiometric assay 27840070
Tyrosine-protein kinase JAK3 IC50 = 22.0 nM 7.66 Inhibition of human JAK3 using GEEEEYFELVKKKK as substrate in presence of 10 uM ... 29852068
Tyrosine-protein kinase JAK3 IC50 = 22.0 nM 7.66 Inhibition of JAK3 (unknown origin) in presence of ATP by radiometric assay 27840070
Tyrosine-protein kinase JAK3 IC50 = 51.0 nM 7.29 Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculov... 29852068
Tyrosine-protein kinase JAK3 IC50 = 51.0 nM 7.29 Inhibition of human His-tagged/TEV fused recombinant JAK3 kinase domain (781 to ... 27840070
Non-receptor tyrosine-protein kinase TYK2 IC50 = 78.0 nM 7.11 Inhibition of human TYK2 using KKSRGDYMTMQIG as substrate in presence of 10 uM [... 29852068
Non-receptor tyrosine-protein kinase TYK2 IC50 = 78.0 nM 7.11 Inhibition of TYK2 (unknown origin) in presence of ATP by radiometric assay 27840070
Tyrosine-protein kinase JAK2 IC50 = 113.0 nM 6.95 Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of 1... 29852068
Tyrosine-protein kinase JAK2 IC50 = 113.0 nM 6.95 Inhibition of JAK2 (unknown origin) in presence of ATP by radiometric assay 27840070

Literature References

PubMed DOI Target Context # Activities
29852068 10.1021/acs.jmedchem.8b00571 Tyrosine-protein kinase JAK3 2
27840070 10.1016/j.chembiol.2016.10.008 Tyrosine-protein kinase JAK3 2
29852068 10.1021/acs.jmedchem.8b00571 Tyrosine-protein kinase JAK1 1
29852068 10.1021/acs.jmedchem.8b00571 Tyrosine-protein kinase JAK2 1
29852068 10.1021/acs.jmedchem.8b00571 Non-receptor tyrosine-protein kinase TYK2 1
27840070 10.1016/j.chembiol.2016.10.008 Tyrosine-protein kinase JAK1 1
27840070 10.1016/j.chembiol.2016.10.008 Tyrosine-protein kinase JAK2 1
27840070 10.1016/j.chembiol.2016.10.008 Non-receptor tyrosine-protein kinase TYK2 1

Data from ChEMBL 36 via Core Engine