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Compound Detail

CHEMBL3658857

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CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)N2CCC(O)(C(F)(F)F)CC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3658857
Phase Preclinical
Structure Type MOL
InChI Key AHTMSATVFMHGNS-BETUJISGSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

447.5
MW (Da)
1.89
ALogP
6
HBA
2
HBD
102.4
PSA (Ų)
0.73
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 C18H24F3N5O3S
MW 447.48
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.72

Activity Summary

IC50 8 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.22 8.22 6.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.06 7.06 88.0 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.45 6.45 358.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 5.73 5.73 1880.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 6.0 nM 8.22 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Tyrosine-protein kinase JAK1 IC50 = 6.0 nM 8.22 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK2 IC50 = 88.0 nM 7.06 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Tyrosine-protein kinase JAK2 IC50 = 88.0 nM 7.06 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 358.0 nM 6.45 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 358.0 nM 6.45 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK3 IC50 = 1880.0 nM 5.73 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Tyrosine-protein kinase JAK3 IC50 = 1880.0 nM 5.73 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -

Data from ChEMBL 36 via Core Engine