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Compound Detail

CHEMBL5934018

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CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)c2ccc(C(F)(F)F)nc2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5934018
Phase Preclinical
Structure Type MOL
InChI Key PYTYUNMFVXMLHB-TXEJJXNPSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

425.4
MW (Da)
3.06
ALogP
6
HBA
1
HBD
91.8
PSA (Ų)
0.68
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18F3N5O2S
MW 425.44
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.20

Activity Summary

IC50 8 meas. best 10.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 10.96 10.94 0.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 9.76 9.505 0.2 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 9.59 9.06 0.3 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.06 8.03 8.6 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 0.011 nM 10.96 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK1 IC50 = 0.012 nM 10.92 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK2 IC50 = 0.172 nM 9.76 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 0.26 nM 9.59 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK2 IC50 = 0.561 nM 9.25 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 2.98 nM 8.53 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK3 IC50 = 8.62 nM 8.06 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