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Compound Detail

CHEMBL4449644

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Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1C(=O)Nc1ccc(-c2nc(C(=O)O)co2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449644
Phase Preclinical
Structure Type MOL
InChI Key SCZCTYREODBPFV-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

484.4
MW (Da)
1.68
ALogP
11
HBA
5
HBD
221.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N8O6S
MW 484.45
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.43

Activity Summary

Kd 8 meas. best 6.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 Kd 6.54 6.0657 290.0 7
Unchecked
CHEMBL612545
 Kd 6.37 6.37 430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 Kd = 290.0 nM 6.54 Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xH... 32329617
Tyrosine-protein kinase JAK2 Kd = 346.0 nM 6.46 Binding affinity to wild type human C-terminal thrombin cleavage site-fused/ 6xH... 32329617
Tyrosine-protein kinase JAK2 Kd = 346.0 nM 6.46 Binding affinity to JAK2 JH2 (unknown origin) expressed in baculovirus infected ... 35653642
Unchecked Kd = 430.0 nM 6.37 Binding affinity to human C-terminal thrombin cleavage site-fused/6xHis-tagged J... 32329617
Tyrosine-protein kinase JAK2 Kd = 480.0 nM 6.32 Binding affinity to human C-terminal thrombin cleavage site-fused/ 6xHis-tagged ... 32329617
Tyrosine-protein kinase JAK2 Kd = 478.0 nM 6.32 Binding affinity to JAK2 JH2 V617F mutant (unknown origin) expressed in baculovi... 35653642
Tyrosine-protein kinase JAK2 Kd = 6600.0 nM 5.18 Binding affinity to wild type human N-terminal TEV cleavage site-fused/His6-tagg... 32329617
Tyrosine-protein kinase JAK2 Kd = 6600.0 nM 5.18 Binding affinity to wild type JAK2 JH1 (unknown origin) expressed in baculovirus... 35653642

Literature References

PubMed DOI Target Context # Activities
32329617 10.1021/acs.jmedchem.0c00192 Tyrosine-protein kinase JAK2 4
35653642 10.1021/acs.jmedchem.2c00283 Tyrosine-protein kinase JAK2 3
32329617 10.1021/acs.jmedchem.0c00192 Unchecked 2
35653642 10.1021/acs.jmedchem.2c00283 Unchecked 1

Data from ChEMBL 36 via Core Engine