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Compound Detail

CHEMBL4293907

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CNc1cc(Nc2cc(C)cc(C)c2)nn2c(C(=O)NC3CC3)cnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4293907
Phase Preclinical
Structure Type MOL
InChI Key UNAWOCNJDJPOHK-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
3.02
ALogP
6
HBA
3
HBD
83.3
PSA (Ų)
0.66
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 C19H22N6O
MW 350.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.44

Activity Summary

IC50 4 meas. best 8.22
Ki 3 meas. best 9.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 Ki 9.89 8.9333 0.1 3
3',5'-cyclic-AMP phosphodiesterase 4D
CHEMBL288
 IC50 8.22 8.22 6.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.1 7.3533 8.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Non-receptor tyrosine-protein kinase TYK2 Ki = 0.13 nM 9.89 Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 J... 30891145
Non-receptor tyrosine-protein kinase TYK2 Ki = 0.13 nM 9.89 Inhibition of TYK2 JH2 domain (unknown origin) in presence of 10 uM of ATP 37427891
3',5'-cyclic-AMP phosphodiesterase 4D IC50 = 6.0 nM 8.22 Displacement of [3H]-c-AMP from His-Tb-tagged human PDE4D2 (86 to 413 residues) ... 30108788
Non-receptor tyrosine-protein kinase TYK2 IC50 = 8.0 nM 8.1 Displacement of [3H]-(R)-N-(1-(3-(8-methyl-5-(methylamino)-8H-imidazo[4,5-d]thia... 30108788
Non-receptor tyrosine-protein kinase TYK2 Ki = 96.0 nM 7.02 Inhibition of TYK2 JH2 domain in IFNalpha/IL23-stimulated human Kit225 cells by ... 30891145
Non-receptor tyrosine-protein kinase TYK2 IC50 = 100.0 nM 7.0 Inhibition of TYK2 JH2 domain in IFNalpha-stimulated human Kit225 T cells by luc... 30108788
Non-receptor tyrosine-protein kinase TYK2 IC50 = 110.0 nM 6.96 Inhibition of TYK2 JH2 domain in IL23-stimulated human Kit225 T cells by lucifer... 30108788

Literature References

PubMed DOI Target Context # Activities
30108788 10.1039/C6MD00560H Non-receptor tyrosine-protein kinase TYK2 3
30108788 10.1039/C6MD00560H ADMET 3
30891145 10.1021/acsmedchemlett.9b00035 Non-receptor tyrosine-protein kinase TYK2 3
30891145 10.1021/acsmedchemlett.9b00035 ADMET 3
37427891 10.1021/acs.jmedchem.3c00600 Non-receptor tyrosine-protein kinase TYK2 2
30108788 10.1039/C6MD00560H 3',5'-cyclic-AMP phosphodiesterase 4D 1
37427891 10.1021/acs.jmedchem.3c00600 Tyrosine-protein kinase JAK1 1
37427891 10.1021/acs.jmedchem.3c00600 Tyrosine-protein kinase JAK2 1
37427891 10.1021/acs.jmedchem.3c00600 Tyrosine-protein kinase JAK3 1

Data from ChEMBL 36 via Core Engine