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Compound Detail

CHEMBL4469750

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CNC(=O)c1cnc(Nc2ccc(C#N)cn2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4469750
Phase Preclinical
Structure Type MOL
InChI Key IIRJKMJZLJRGQN-UHFFFAOYSA-N
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

455.5
MW (Da)
3.00
ALogP
10
HBA
3
HBD
142.7
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H21N9O2
MW 455.48
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.33

Activity Summary

IC50 6 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 9.52 8.67 0.3 2
JAK1/TYK2
CHEMBL3301391
 IC50 8.22 8.22 6.0 1
Signal transducer and activator of transcription 3
CHEMBL4026
 IC50 7.89 7.89 13.0 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL2321619
 IC50 6.58 6.58 260.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 5.17 5.17 6700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Non-receptor tyrosine-protein kinase TYK2 IC50 = 0.3 nM 9.52 Inhibition of human recombinant C-terminal Histidine tagged TYK2 JH2 (564 to 876... 37578217
JAK1/TYK2 IC50 = 6.0 nM 8.22 Inhibition of JAK1/TYK2 in human Kit225 T cells assessed as inhibition of STAT p... 31318208
Signal transducer and activator of transcription 3 IC50 = 13.0 nM 7.89 Inhibition of IL-23 induced STAT3 phosphorylation in human KIT225 cells by Alpha... 37578217
Non-receptor tyrosine-protein kinase TYK2 IC50 = 15.0 nM 7.82 Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced... 31318208
Non-receptor tyrosine-protein kinase TYK2 IC50 = 260.0 nM 6.58 Inhibition of TYK2 in mouse whole blood assessed as decrease in IFNalpha-induced... 31318208
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 6700.0 nM 5.17 Inhibition of human ERG by in vitro patch clamp method 31318208

Literature References

PubMed DOI Target Context # Activities
31318208 10.1021/acs.jmedchem.9b00444 Non-receptor tyrosine-protein kinase TYK2 2
31318208 10.1021/acs.jmedchem.9b00444 ADMET 2
31318208 10.1021/acs.jmedchem.9b00444 JAK1/TYK2 1
31318208 10.1021/acs.jmedchem.9b00444 Voltage-gated inwardly rectifying potassium channel KCNH2 1
37578217 10.1021/acs.jmedchem.3c00926 Non-receptor tyrosine-protein kinase TYK2 1
37578217 10.1021/acs.jmedchem.3c00926 Signal transducer and activator of transcription 3 1

Data from ChEMBL 36 via Core Engine