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Compound Detail

CHEMBL3655094

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CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)C2CC(F)(F)C2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3655094
Phase Preclinical
Structure Type MOL
InChI Key UIUCLLBLSDHGAE-AOOOYVTPSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

371.4
MW (Da)
1.64
ALogP
5
HBA
2
HBD
91.0
PSA (Ų)
0.83
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19F2N5O2S
MW 371.41
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.81

Activity Summary

IC50 8 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.3 8.3 5.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.75 6.75 177.0 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.49 6.49 323.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 5.05 5.05 8840.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 5.0 nM 8.3 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Tyrosine-protein kinase JAK1 IC50 = 5.0 nM 8.3 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK2 IC50 = 177.0 nM 6.75 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Tyrosine-protein kinase JAK2 IC50 = 177.0 nM 6.75 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 323.0 nM 6.49 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 323.0 nM 6.49 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK3 IC50 = 8840.0 nM 5.05 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Tyrosine-protein kinase JAK3 IC50 = 8840.0 nM 5.05 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -

Data from ChEMBL 36 via Core Engine