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Compound Detail

CHEMBL4128266

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

Basic Information

ChEMBL ID CHEMBL4128266
Phase Preclinical
Structure Type MOL
InChI Key UUVPPNMLZDVPOR-QPJJXVBHSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
5.21
ALogP
5
HBA
1
HBD
83.4
PSA (Ų)
0.51
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19N5O
MW 357.42
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.54

Activity Summary

IC50 5 meas. best 9.68
EC50 3 meas. best 6.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 9.68 8.625 0.2 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.92 7.92 12.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.36 7.36 44.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.28 7.28 53.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 EC50 6.13 6.13 740.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 EC50 5.11 5.11 7710.0 1
Tyrosine-protein kinase BTK
CHEMBL5251
 EC50 4.88 4.88 13300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 0.21 nM 9.68 Inhibition of human JAK3 using GEEEEYFELVKKKK as substrate in presence of 10 uM ... 29852068
Tyrosine-protein kinase JAK1 IC50 = 12.0 nM 7.92 Inhibition of human JAK1 using poly[Glu:Tyr] (4:1) as substrate in presence of 1... 29852068
Tyrosine-protein kinase JAK3 IC50 = 27.0 nM 7.57 Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculov... 29852068
Non-receptor tyrosine-protein kinase TYK2 IC50 = 44.0 nM 7.36 Inhibition of human TYK2 using KKSRGDYMTMQIG as substrate in presence of 10 uM [... 29852068
Tyrosine-protein kinase JAK2 IC50 = 53.0 nM 7.28 Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of 1... 29852068
Tyrosine-protein kinase JAK3 EC50 = 740.0 nM 6.13 Inhibition of kinase tracer-05 binding to C-terminal NanoLuc tagged full length ... 29852068
Tyrosine-protein kinase JAK2 EC50 = 7710.0 nM 5.11 Inhibition of kinase tracer-05 binding to C-terminal NanoLuc tagged full length ... 29852068
Tyrosine-protein kinase BTK EC50 = 13300.0 nM 4.88 Inhibition of kinase tracer-05 binding to C-terminal NanoLuc tagged full length ... 29852068

Literature References

PubMed DOI Target Context # Activities
29852068 10.1021/acs.jmedchem.8b00571 Unchecked 4
29852068 10.1021/acs.jmedchem.8b00571 Tyrosine-protein kinase JAK3 3
29852068 10.1021/acs.jmedchem.8b00571 Tyrosine-protein kinase JAK1 2
29852068 10.1021/acs.jmedchem.8b00571 Tyrosine-protein kinase JAK2 2
29852068 10.1021/acs.jmedchem.8b00571 JAK3/JAK1 2
29852068 10.1021/acs.jmedchem.8b00571 ADMET 2
29852068 10.1021/acs.jmedchem.8b00571 Non-receptor tyrosine-protein kinase TYK2 1
29852068 10.1021/acs.jmedchem.8b00571 Tyrosine-protein kinase BTK 1
29852068 10.1021/acs.jmedchem.8b00571 JAK1/TYK2 1
29852068 10.1021/acs.jmedchem.8b00571 JAK1/JAK2/TYK2 1
29852068 10.1021/acs.jmedchem.8b00571 No relevant target 1

Data from ChEMBL 36 via Core Engine