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Compound Detail

CHEMBL5902713

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CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)CCCCO)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5902713
Phase Preclinical
Structure Type MOL
InChI Key GOVBNJVVLBICAP-BETUJISGSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

352.5
MW (Da)
1.36
ALogP
6
HBA
2
HBD
99.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H24N4O3S
MW 352.46
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.48

Activity Summary

IC50 8 meas. best 10.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 10.41 10.41 0.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 9.11 9.0 0.8 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 8.46 8.35 3.5 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.03 8.015 9.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 0.039 nM 10.41 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK1 IC50 = 0.039 nM 10.41 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK2 IC50 = 0.778 nM 9.11 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK2 IC50 = 1.29 nM 8.89 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 3.48 nM 8.46 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 5.81 nM 8.24 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK3 IC50 = 9.32 nM 8.03 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK3 IC50 = 10.0 nM 8.0 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -

Data from ChEMBL 36 via Core Engine