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Compound Detail

CHEMBL4526283

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CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4526283
Phase Preclinical
Structure Type MOL
InChI Key SYYQNYIBIFOCPS-UHFFFAOYSA-N
8
Targets
13
Activities
1
Assay Types
21
PK Parameters
15
Publications
0
Known Names

Molecular Properties

415.4
MW (Da)
2.87
ALogP
7
HBA
3
HBD
113.1
PSA (Ų)
0.57
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 C19H18FN5O3S
MW 415.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.53

Activity Summary

IC50 13 meas. best 9.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 9.04 8.214 0.9 5
JAK1/TYK2
CHEMBL3301391
 IC50 7.2 7.2 63.0 1
JAK2/TYK2
CHEMBL3301392
 IC50 7.2 7.2 63.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 7.0 7.0 100.0 1
Signal transducer and activator of transcription 3
CHEMBL4026
 IC50 6.64 6.64 230.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL2321619
 IC50 6.35 6.35 450.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.6 5.1 2500.0 2
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 5.38 5.38 4200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2908.15 ng.hr.mL-1 Mus musculus
AUC 3365.14 ng.hr.mL-1 Mus musculus
AUC 149.56 ng.hr.mL-1 Mus musculus
AUC 83.09 ng.hr.mL-1 Mus musculus
AUC 4083.87 ng.hr.mL-1 Mus musculus
CL 15.0 mL.min-1.kg-1 Mus musculus
Cmax 84.0 nM Mus musculus
Cmax 110.0 nM Mus musculus
Cmax 51.0 nM Mus musculus
Cmax 33.0 nM Mus musculus
Cmax 41.0 nM Mus musculus
Cmax 54.0 nM Mus musculus
Cmax 9.8 nM Mus musculus
Cmax 14.0 nM Mus musculus
Cmax 21.0 nM Mus musculus
Cmax 28.0 nM Mus musculus
Cmax 47.0 nM Mus musculus
Cmax 24.0 nM Mus musculus
Cmax 1620.0 nM Mus musculus
F 35.0 % Mus musculus
T1/2 3.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Non-receptor tyrosine-protein kinase TYK2 IC50 = 0.92 nM 9.04 Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 J... 31314518
Non-receptor tyrosine-protein kinase TYK2 IC50 = 0.92 nM 9.04 Inhibition of human recombinant C-terminal Histidine tagged TYK2 JH2 (564 to 876... 37578217
Non-receptor tyrosine-protein kinase TYK2 IC50 = 0.92 nM 9.04 Inhibition of TYK2 (unknown origin) (575 to 869 residues) by HTRF assay 38781921
JAK2/TYK2 IC50 = 63.0 nM 7.2 Inhibition of TYK2/JAK2 in IL23-stimulated human Kit225 cells by steady-glo luci... 31314518
JAK1/TYK2 IC50 = 63.0 nM 7.2 Inhibition of TYK2/JAK1 in IFNalpha-stimulated human Kit225 cells by steady-glo ... 31314518
Non-receptor tyrosine-protein kinase TYK2 IC50 = 63.0 nM 7.2 Inhibition of TYK2 JH2 in human KIT225 cells assessed as reduction of IFNalpha i... 37578217
Mast/stem cell growth factor receptor Kit IC50 = 100.0 nM 7.0 Inhibition of cKIT (unknown origin) 31314518
Non-receptor tyrosine-protein kinase TYK2 IC50 = 180.0 nM 6.75 Inhibition of TYK2 JH2 domain in human whole blood assessed as inhibition of IFN... 31314518
Signal transducer and activator of transcription 3 IC50 = 230.0 nM 6.64 Inhibition of IL-23 induced STAT3 phosphorylation in human KIT225 cells by Alpha... 37578217
Non-receptor tyrosine-protein kinase TYK2 IC50 = 450.0 nM 6.35 Inhibition of TYK2 JH2 domain in mouse whole blood assessed as inhibition of IFN... 31314518
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 2500.0 nM 5.6 Inhibition of human ERG by patch clamp assay 31314518
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 4200.0 nM 5.38 Inhibition of [3H]cAMP binding to recombinant human His-Tb fused PDE4D2 (86 to 4... 31314518
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 25000.0 nM 4.6 Inhibition of human ERG by fluorescence polarization assay 31314518

Literature References

PubMed DOI Target Context # Activities
31314518 10.1021/acs.jmedchem.9b00443 ADMET 52
31314518 10.1021/acs.jmedchem.9b00443 Non-receptor tyrosine-protein kinase TYK2 4
31314518 10.1021/acs.jmedchem.9b00443 Voltage-gated inwardly rectifying potassium channel KCNH2 2
37578217 10.1021/acs.jmedchem.3c00926 Non-receptor tyrosine-protein kinase TYK2 2
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
31314518 10.1021/acs.jmedchem.9b00443 3',5'-cyclic-AMP phosphodiesterase 4D 1
31314518 10.1021/acs.jmedchem.9b00443 Mast/stem cell growth factor receptor Kit 1
31314518 10.1021/acs.jmedchem.9b00443 No relevant target 1
37578217 10.1021/acs.jmedchem.3c00926 Signal transducer and activator of transcription 3 1
38781921 10.1016/j.ejmech.2024.116364 Non-receptor tyrosine-protein kinase TYK2 1

Data from ChEMBL 36 via Core Engine