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Compound Detail

CHEMBL4279883

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CNc1cc(Nc2cc(F)cc(F)c2OC)nn2c(C(=O)NC[C@](C)(O)CO)cnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4279883
Phase Preclinical
Structure Type MOL
InChI Key JSQUQLVMYFGJGM-IBGZPJMESA-N
2
Targets
6
Activities
2
Assay Types
10
PK Parameters
5
Publications
0
Known Names

Molecular Properties

436.4
MW (Da)
1.27
ALogP
9
HBA
5
HBD
133.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H22F2N6O4
MW 436.42
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.00

Activity Summary

IC50 5 meas. best 8.4
EC50 1 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 EC50 8.42 8.42 3.8 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.4 7.0625 4.0 4
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 7.37 7.37 43.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1003.77 ng.hr.mL-1 Mus musculus
AUC 2225.74 ng.hr.mL-1 Mus musculus
CL 45.0 mL.min-1.kg-1 Mus musculus
Cmax 2800.0 nM Mus musculus
F 27.0 % Mus musculus
Fu 0.27 - Homo sapiens
Fu 0.31 - Rattus norvegicus
Fu 0.3 - Mus musculus
T1/2 5.0 hr Mus musculus
T1/2 1.0 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 EC50 = 3.8 nM 8.42 Inhibition of TYK2 JH2 (unknown origin) by Scintillation proximity assay 31314518
Non-receptor tyrosine-protein kinase TYK2 IC50 = 4.0 nM 8.4 Displacement of [3H]-(R)-N-(1-(3-(8-methyl-5-(methylamino)-8H-imidazo[4,5-d]thia... 30108788
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 43.0 nM 7.37 Displacement of [3H]-c-AMP from His-Tb-tagged human PDE4D2 (86 to 413 residues) ... 30108788
Non-receptor tyrosine-protein kinase TYK2 IC50 = 160.0 nM 6.8 Inhibition of TYK2 JH2 domain in IFNalpha-stimulated human Kit225 T cells by luc... 30108788
Non-receptor tyrosine-protein kinase TYK2 IC50 = 240.0 nM 6.62 Inhibition of TYK2 JH2 domain in IL23-stimulated human Kit225 T cells by lucifer... 30108788
Non-receptor tyrosine-protein kinase TYK2 IC50 = 370.0 nM 6.43 Inhibition of TYK2 JH2 domain in human whole blood assessed as decrease in IFNal... 30108788

Literature References

PubMed DOI Target Context # Activities
30108788 10.1039/C6MD00560H Mus musculus 8
30108788 10.1039/C6MD00560H ADMET 6
30108788 10.1039/C6MD00560H Non-receptor tyrosine-protein kinase TYK2 4
30108788 10.1039/C6MD00560H 3',5'-cyclic-AMP phosphodiesterase 4D 1
31314518 10.1021/acs.jmedchem.9b00443 Non-receptor tyrosine-protein kinase TYK2 1

Data from ChEMBL 36 via Core Engine