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Compound Detail

CHEMBL4476380

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Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1ccc(OCC(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4476380
Phase Preclinical
Structure Type MOL
InChI Key QQXWNIAQCDPFCH-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

447.4
MW (Da)
0.79
ALogP
10
HBA
5
HBD
204.6
PSA (Ų)
0.34
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 C17H17N7O6S
MW 447.43
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.51

Activity Summary

Kd 5 meas. best 6.51
IC50 2 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 Kd 6.51 5.8475 310.0 4
Unchecked
CHEMBL612545
 Kd 6.4 6.4 400.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 4.33 4.165 46530.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 Kd = 310.0 nM 6.51 Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xH... 32329617
Unchecked Kd = 400.0 nM 6.4 Binding affinity to human C-terminal thrombin cleavage site-fused/6xHis-tagged J... 32329617
Tyrosine-protein kinase JAK2 Kd = 540.0 nM 6.27 Binding affinity to human C-terminal thrombin cleavage site-fused/ 6xHis-tagged ... 32329617
Tyrosine-protein kinase JAK2 Kd = 571.0 nM 6.24 Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xH... 32329617
Tyrosine-protein kinase JAK2 Kd = 42300.0 nM 4.37 Binding affinity to wild type human N-terminal TEV cleavage site-fused/His6-tagg... 32329617
Tyrosine-protein kinase JAK2 IC50 = 46530.0 nM 4.33 Inhibition of wild type full length human JAK2 (1 to 1132 residues) autophosphor... 32329617
Tyrosine-protein kinase JAK2 IC50 = 100000.0 nM 4.0 Inhibition of full length human C-terminal FLAG-tagged JAK2 V617F mutant (1 to 1... 32329617

Literature References

PubMed DOI Target Context # Activities
32329617 10.1021/acs.jmedchem.0c00192 Tyrosine-protein kinase JAK2 9
32329617 10.1021/acs.jmedchem.0c00192 Unchecked 2

Data from ChEMBL 36 via Core Engine