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Compound Detail

CHEMBL4287153

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CNc1nc2sc(-c3cccc([C@@H](C)NC(=O)c4ccccc4S(C)(=O)=O)c3)nc2c2c1ncn2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4287153
Phase Preclinical
Structure Type MOL
InChI Key SRRNUFQCQFVAPF-CQSZACIVSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

520.6
MW (Da)
4.18
ALogP
9
HBA
2
HBD
118.9
PSA (Ų)
0.34
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N6O3S2
MW 520.64
Aromatic Rings 5
Heavy Atoms 36
NP-Likeness -1.39

Activity Summary

IC50 8 meas. best 7.85
Ki 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 Ki 7.92 7.92 12.0 1
Inhibitor of nuclear factor kappa-B kinase subunit beta
CHEMBL1991
 IC50 7.85 7.85 14.0 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.57 6.7875 27.0 4
JAK2/TYK2
CHEMBL3301392
 IC50 6.01 6.005 970.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Non-receptor tyrosine-protein kinase TYK2 Ki = 12.0 nM 7.92 Inhibition of TYK2 JH2 (unknown origin) by morrison titration assay 36951608
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 14.0 nM 7.85 Inhibition of IKKbeta (unknown origin) using peptide substrate after 60 mins by ... 30108788
Inhibitor of nuclear factor kappa-B kinase subunit beta IC50 = 14.0 nM 7.85 Inhibition of IKKbeta (unknown origin) 36951608
Non-receptor tyrosine-protein kinase TYK2 IC50 = 27.0 nM 7.57 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 = 27.0 nM 7.57 Inhibition of TYK2 JH2 (unknown origin) by scintillation proximity assay 36951608
Non-receptor tyrosine-protein kinase TYK2 IC50 = 970.0 nM 6.01 Inhibition of TYK2 JH2 domain in IFNalpha-stimulated human Kit225 T cells by luc... 30108788
JAK2/TYK2 IC50 = 970.0 nM 6.01 Inhibition of JAK2/TYK2 signal transduction pathway in human T cell assessed as ... 36951608
Non-receptor tyrosine-protein kinase TYK2 IC50 = 1000.0 nM 6.0 Inhibition of TYK2 JH2 domain in IL23-stimulated human Kit225 T cells by lucifer... 30108788
JAK2/TYK2 IC50 = 1000.0 nM 6.0 Inhibition of JAK2/TYK2 signal transduction pathway in human whole blood assesse... 36951608

Literature References

PubMed DOI Target Context # Activities
30108788 10.1039/C6MD00560H Non-receptor tyrosine-protein kinase TYK2 4
36951608 10.1021/acs.jmedchem.2c01800 Non-receptor tyrosine-protein kinase TYK2 3
36951608 10.1021/acs.jmedchem.2c01800 JAK2/TYK2 2
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 Non-receptor tyrosine-protein kinase TYK2 1
37578217 10.1021/acs.jmedchem.3c00926 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
36951608 10.1021/acs.jmedchem.2c01800 Tyrosine-protein kinase JAK1 1
36951608 10.1021/acs.jmedchem.2c01800 Tyrosine-protein kinase JAK2 1
36951608 10.1021/acs.jmedchem.2c01800 Inhibitor of nuclear factor kappa-B kinase subunit beta 1

Data from ChEMBL 36 via Core Engine