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Compound Detail

CHEMBL4530719

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CS(=O)(=O)c1ccccc1Nc1cc(Nc2ccc(F)cn2)ncc1C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4530719
Phase Preclinical
Structure Type MOL
InChI Key KTGJVACKWAPPPX-UHFFFAOYSA-N
8
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
2.61
ALogP
7
HBA
3
HBD
127.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16FN5O3S
MW 401.42
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.49

Activity Summary

IC50 10 meas. best 9.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 9.49 8.1167 0.3 3
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.75 7.75 18.0 1
JAK1/TYK2
CHEMBL3301391
 IC50 7.46 7.46 35.0 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.37 7.37 43.0 1
JAK2/TYK2
CHEMBL3301392
 IC50 7.34 7.34 46.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL2321619
 IC50 7.08 7.08 83.0 1
JAK2/JAK1
CHEMBL3038492
 IC50 6.58 6.58 260.0 1
JAK3/JAK1
CHEMBL3038491
 IC50 6.02 6.02 960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Non-receptor tyrosine-protein kinase TYK2 IC50 = 0.32 nM 9.49 Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 J... 31314518
Tyrosine-protein kinase JAK2 IC50 = 18.0 nM 7.75 Inhibition of JAK2 JH1 domain (unknown origin) 31314518
Non-receptor tyrosine-protein kinase TYK2 IC50 = 33.0 nM 7.48 Inhibition of TYK2 JH2 domain in human whole blood assessed as inhibition of IFN... 31314518
JAK1/TYK2 IC50 = 35.0 nM 7.46 Inhibition of TYK2/JAK1 in IFNalpha-stimulated human Kit225 cells by steady-glo ... 31314518
Non-receptor tyrosine-protein kinase TYK2 IC50 = 42.0 nM 7.38 Inhibition of TYK2 JH1 domain (unknown origin) 31314518
Tyrosine-protein kinase JAK1 IC50 = 43.0 nM 7.37 Inhibition of JAK1 JH1 domain (unknown origin) 31314518
JAK2/TYK2 IC50 = 46.0 nM 7.34 Inhibition of TYK2/JAK2 in IL23-stimulated human Kit225 cells by steady-glo luci... 31314518
Non-receptor tyrosine-protein kinase TYK2 IC50 = 83.0 nM 7.08 Inhibition of TYK2 JH2 domain in mouse whole blood assessed as inhibition of IFN... 31314518
JAK2/JAK1 IC50 = 260.0 nM 6.58 Inhibition of JAK1/JAK2 (unknown origin) in GM-CSF stimulated cells by cell base... 31314518
JAK3/JAK1 IC50 = 960.0 nM 6.02 Inhibition of JAK1/JAK3 (unknown origin) in IL-2 stimulated cells by cell based ... 31314518

Literature References

PubMed DOI Target Context # Activities
31314518 10.1021/acs.jmedchem.9b00443 Non-receptor tyrosine-protein kinase TYK2 4
31314518 10.1021/acs.jmedchem.9b00443 ADMET 3
31314518 10.1021/acs.jmedchem.9b00443 Tyrosine-protein kinase JAK1 1
31314518 10.1021/acs.jmedchem.9b00443 Tyrosine-protein kinase JAK2 1
31314518 10.1021/acs.jmedchem.9b00443 JAK2/TYK2 1
31314518 10.1021/acs.jmedchem.9b00443 JAK1/TYK2 1
31314518 10.1021/acs.jmedchem.9b00443 JAK3/JAK1 1
31314518 10.1021/acs.jmedchem.9b00443 JAK2/JAK1 1

Data from ChEMBL 36 via Core Engine