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Compound Detail

CHEMBL4544320

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CNC(=O)c1cnc(Nc2ccccn2)cc1Nc1ccccc1S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4544320
Phase Preclinical
Structure Type MOL
InChI Key QXUQZMDJJGCZDT-UHFFFAOYSA-N
6
Targets
7
Activities
1
Assay Types
7
PK Parameters
7
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
2.73
ALogP
7
HBA
3
HBD
113.1
PSA (Ų)
0.59
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 C19H19N5O3S
MW 397.46
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.46

Activity Summary

IC50 7 meas. best 9.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 9.02 7.81 0.9 2
JAK1/TYK2
CHEMBL3301391
 IC50 7.24 7.24 57.0 1
JAK2/TYK2
CHEMBL3301392
 IC50 7.15 7.15 71.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL2321619
 IC50 6.47 6.47 340.0 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
 IC50 6.2 6.2 630.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.44 4.44 36000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1705.1 ng.hr.mL-1 Mus musculus
Cmax 1860.0 nM Mus musculus
T1/2 0.8833 hr Homo sapiens
T1/2 0.4167 hr Rattus norvegicus
T1/2 0.2333 hr Mus musculus
T1/2 0.05 hr Macaca fascicularis
T1/2 0.2167 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Non-receptor tyrosine-protein kinase TYK2 IC50 = 0.95 nM 9.02 Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 J... 31314518
JAK1/TYK2 IC50 = 57.0 nM 7.24 Inhibition of TYK2/JAK1 in IFNalpha-stimulated human Kit225 cells by steady-glo ... 31314518
JAK2/TYK2 IC50 = 71.0 nM 7.15 Inhibition of TYK2/JAK2 in IL23-stimulated human Kit225 cells by steady-glo luci... 31314518
Non-receptor tyrosine-protein kinase TYK2 IC50 = 250.0 nM 6.6 Inhibition of TYK2 JH2 domain in human whole blood assessed as inhibition of IFN... 31314518
Non-receptor tyrosine-protein kinase TYK2 IC50 = 340.0 nM 6.47 Inhibition of TYK2 JH2 domain in mouse whole blood assessed as inhibition of IFN... 31314518
Mast/stem cell growth factor receptor Kit IC50 = 630.0 nM 6.2 Inhibition of cKIT (unknown origin) 31314518
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 36000.0 nM 4.44 Inhibition of human ERG by fluorescence polarization assay 31314518

Literature References

PubMed DOI Target Context # Activities
31314518 10.1021/acs.jmedchem.9b00443 ADMET 9
31314518 10.1021/acs.jmedchem.9b00443 Non-receptor tyrosine-protein kinase TYK2 3
31314518 10.1021/acs.jmedchem.9b00443 JAK2/TYK2 1
31314518 10.1021/acs.jmedchem.9b00443 JAK1/TYK2 1
31314518 10.1021/acs.jmedchem.9b00443 Mast/stem cell growth factor receptor Kit 1
31314518 10.1021/acs.jmedchem.9b00443 Voltage-gated inwardly rectifying potassium channel KCNH2 1
31314518 10.1021/acs.jmedchem.9b00443 No relevant target 1

Data from ChEMBL 36 via Core Engine