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Compound Detail

CHEMBL4289149

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N#Cc1cc(Nc2cc(NC3CC3)c3ncc(C(N)=O)n3n2)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4289149
Phase Preclinical
Structure Type MOL
InChI Key LZDFDVIPCRRLMW-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

401.4
MW (Da)
3.04
ALogP
7
HBA
3
HBD
121.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14F3N7O
MW 401.35
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.89

Activity Summary

IC50 6 meas. best 6.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.32 5.506 480.0 5
Signal transducer and activator of transcription 3
CHEMBL4026
 IC50 5.09 5.09 8200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Non-receptor tyrosine-protein kinase TYK2 IC50 = 480.0 nM 6.32 Displacement of [3H]-(R)-N-(1-(3-(8-methyl-5-(methylamino)-8H-imidazo[4,5-d]thia... 30108788
Non-receptor tyrosine-protein kinase TYK2 IC50 = 480.0 nM 6.32 Inhibition of N-terminal His-tagged human TYK2 JH2 domain incubated for 30 mins ... 37578217
Non-receptor tyrosine-protein kinase TYK2 IC50 = 8200.0 nM 5.09 Inhibition of TYK2 JH2 domain in IL23-stimulated human Kit225 T cells by lucifer... 30108788
Signal transducer and activator of transcription 3 IC50 = 8200.0 nM 5.09 Inhibition of IL-23 induced STAT3 phosphorylation in human KIT225 cells by Alpha... 37578217
Non-receptor tyrosine-protein kinase TYK2 IC50 = 12600.0 nM 4.9 Inhibition of TYK2 JH2 domain in IFNalpha-stimulated human Kit225 T cells by luc... 30108788
Non-receptor tyrosine-protein kinase TYK2 IC50 = 12600.0 nM 4.9 Inhibition of TYK2 JH2 in human KIT225 cells assessed as reduction of IFNalpha i... 37578217

Literature References

PubMed DOI Target Context # Activities
30108788 10.1039/C6MD00560H Non-receptor tyrosine-protein kinase TYK2 4
37578217 10.1021/acs.jmedchem.3c00926 Non-receptor tyrosine-protein kinase TYK2 3
30108788 10.1039/C6MD00560H Tyrosine-protein kinase JAK1 1
30108788 10.1039/C6MD00560H Tyrosine-protein kinase JAK2 1
30108788 10.1039/C6MD00560H Inhibitor of nuclear factor kappa-B kinase subunit beta 1
37578217 10.1021/acs.jmedchem.3c00926 Signal transducer and activator of transcription 3 1
37578217 10.1021/acs.jmedchem.3c00926 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
37578217 10.1021/acs.jmedchem.3c00926 Tyrosine-protein kinase JAK1 1
37578217 10.1021/acs.jmedchem.3c00926 Tyrosine-protein kinase JAK2 1

Data from ChEMBL 36 via Core Engine