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Compound Detail

CHEMBL4125719

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N#CC(C#N)=Cc1ccc(-c2nc3cnc4[nH]ccc4c3n2C2CCCCC2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4125719
Phase Preclinical
Structure Type MOL
InChI Key GBYCPXROHVGSKM-UHFFFAOYSA-N
5
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

382.4
MW (Da)
5.11
ALogP
6
HBA
1
HBD
107.2
PSA (Ų)
0.50
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 C22H18N6O
MW 382.43
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.97

Activity Summary

IC50 5 meas. best 9.41
EC50 4 meas. best 6.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 9.41 8.905 0.4 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.4 8.4 4.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.85 7.85 14.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.73 6.73 188.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 EC50 6.2 6.2 630.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 EC50 6.17 6.17 678.0 1
Tyrosine-protein kinase BTK
CHEMBL5251
 EC50 5.24 5.24 5790.0 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 EC50 5.12 5.12 7660.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 0.39 nM 9.41 Inhibition of human JAK3 using GEEEEYFELVKKKK as substrate in presence of 10 uM ... 29852068
Tyrosine-protein kinase JAK3 IC50 = 4.0 nM 8.4 Inhibition of recombinant human JAK3 (781 to 1124 residues) expressed in baculov... 29852068
Tyrosine-protein kinase JAK1 IC50 = 4.0 nM 8.4 Inhibition of human JAK1 using poly[Glu:Tyr] (4:1) as substrate in presence of 1... 29852068
Non-receptor tyrosine-protein kinase TYK2 IC50 = 14.0 nM 7.85 Inhibition of human TYK2 using KKSRGDYMTMQIG as substrate in presence of 10 uM [... 29852068
Tyrosine-protein kinase JAK2 IC50 = 188.0 nM 6.73 Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of 1... 29852068
Tyrosine-protein kinase JAK2 EC50 = 630.0 nM 6.2 Inhibition of kinase tracer-05 binding to C-terminal NanoLuc tagged full length ... 29852068
Tyrosine-protein kinase JAK3 EC50 = 678.0 nM 6.17 Inhibition of kinase tracer-05 binding to C-terminal NanoLuc tagged full length ... 29852068
Tyrosine-protein kinase BTK EC50 = 5790.0 nM 5.24 Inhibition of kinase tracer-05 binding to C-terminal NanoLuc tagged full length ... 29852068
Tyrosine-protein kinase JAK1 EC50 = 7660.0 nM 5.12 Inhibition of kinase tracer-04 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 No relevant target 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/JAK2/TYK2 1
29852068 10.1021/acs.jmedchem.8b00571 JAK1/TYK2 1

Data from ChEMBL 36 via Core Engine