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Compound Detail

CHEMBL5422022

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COCCOc1cc(Nc2cc(NC(C)=O)ncc2-c2ccccn2)nc(S(C)(=O)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5422022
Phase Preclinical
Structure Type MOL
InChI Key COSYLMZYNGUKPD-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

457.5
MW (Da)
2.67
ALogP
9
HBA
2
HBD
132.4
PSA (Ų)
0.47
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H23N5O5S
MW 457.51
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.34

Activity Summary

IC50 3 meas. best 10.74

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 10.74 10.74 0.0 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.92 8.92 1.2 1
JAK2/TYK2
CHEMBL3301392
 IC50 8.92 8.92 1.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Non-receptor tyrosine-protein kinase TYK2 IC50 = 0.018 nM 10.74 Inhibition of TYK2 JH2 (561 to 860 residues) (unknown origin) by HTRF assay 36951608
Tyrosine-protein kinase JAK1 IC50 = 1.2 nM 8.92 Inhibition of JAK1 JH2 (unknown origin) 36951608
JAK2/TYK2 IC50 = 1.21 nM 8.92 Inhibition of JAK2/TYK2 signal transduction pathway in human NK92 cells assessed... 36951608

Literature References

PubMed DOI Target Context # Activities
36951608 10.1021/acs.jmedchem.2c01800 Non-receptor tyrosine-protein kinase TYK2 2
36951608 10.1021/acs.jmedchem.2c01800 Tyrosine-protein kinase JAK1 1
36951608 10.1021/acs.jmedchem.2c01800 JAK2/TYK2 1

Data from ChEMBL 36 via Core Engine