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Compound Detail

CHEMBL4440718

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[2H]C([2H])([2H])NC(=O)c1nnc(Nc2ccccn2)cc1Nc1ccccc1S(C)(=O)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4440718
Phase Preclinical
Structure Type MOL
InChI Key KUHISBZXQSKCLH-FIBGUPNXSA-N
Parent Compound CHEMBL4598367
Active Moiety CHEMBL4598367
5
Targets
7
Activities
2
Assay Types
7
PK Parameters
12
Publications
0
Known Names

Molecular Properties

398.4
MW (Da)
2.12
ALogP
8
HBA
3
HBD
126.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18N6O3S
MW 401.47
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -1.49

Activity Summary

IC50 6 meas. best 9.28
Ki 1 meas. best 10.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 Ki 10.15 10.15 0.1 1
JAK1/TYK2
CHEMBL3301391
 IC50 9.28 9.28 0.5 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 9.28 8.085 0.5 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL2321619
 IC50 6.92 6.92 120.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 5.57 5.57 2700.0 1
JAK3/JAK1
CHEMBL3038491
 IC50 5.24 5.24 5700.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 9682.33 ng.hr.mL-1 Mus musculus
Cmax 10500.0 nM Mus musculus
T1/2 0.8 hr Homo sapiens
T1/2 0.8167 hr Rattus norvegicus
T1/2 0.7667 hr Mus musculus
T1/2 0.06667 hr Macaca fascicularis
T1/2 0.3167 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Non-receptor tyrosine-protein kinase TYK2 Ki = 0.07 nM 10.15 Inhibition of TYK2 JH2 (unknown origin) by morrison titration assay 31314518
Non-receptor tyrosine-protein kinase TYK2 IC50 = 0.53 nM 9.28 Inhibition of fluorescein-labeled kinase tracer binding to His-TVMV-fused TYK2 J... 31314518
JAK1/TYK2 IC50 = 0.53 nM 9.28 Inhibition of TYK2/JAK1 in IFNalpha-stimulated human Kit225 cells by steady-glo ... 31314518
Non-receptor tyrosine-protein kinase TYK2 IC50 = 120.0 nM 6.92 Inhibition of TYK2 JH2 domain in mouse whole blood assessed as inhibition of IFN... 31314518
Non-receptor tyrosine-protein kinase TYK2 IC50 = 130.0 nM 6.89 Inhibition of TYK2 JH2 domain in human whole blood assessed as inhibition of IFN... 31314518
Tyrosine-protein kinase JAK2 IC50 = 2700.0 nM 5.57 Inhibition of JAK2 in GM-CSF-stimulated human TF-1 cells 31318208
JAK3/JAK1 IC50 = 5700.0 nM 5.24 Inhibition of JAK1/JAK3 in human PBMC assessed as decrease in IL2-induced STAT5 ... 31318208

Literature References

PubMed DOI Target Context # Activities
31314518 10.1021/acs.jmedchem.9b00443 ADMET 17
31314518 10.1021/acs.jmedchem.9b00443 Mus musculus 9
31314518 10.1021/acs.jmedchem.9b00443 Non-receptor tyrosine-protein kinase TYK2 5
31314518 10.1021/acs.jmedchem.9b00443 Unchecked 4
31318208 10.1021/acs.jmedchem.9b00444 Unchecked 3
31318208 10.1021/acs.jmedchem.9b00444 Tyrosine-protein kinase JAK2 1
31318208 10.1021/acs.jmedchem.9b00444 JAK3/JAK1 1
31318208 10.1021/acs.jmedchem.9b00444 Tyrosine-protein kinase JAK3 1
31314518 10.1021/acs.jmedchem.9b00443 Tyrosine-protein kinase JAK1 1
31314518 10.1021/acs.jmedchem.9b00443 Tyrosine-protein kinase JAK2 1
31314518 10.1021/acs.jmedchem.9b00443 JAK1/TYK2 1
31314518 10.1021/acs.jmedchem.9b00443 No relevant target 1

Data from ChEMBL 36 via Core Engine