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Compound Detail

CHEMBL3658867

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CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](CS(=O)(=O)c2ccc(F)c(Cl)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3658867
Phase Preclinical
Structure Type MOL
InChI Key UDIPEBURYXADGV-TXEJJXNPSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

408.9
MW (Da)
3.44
ALogP
5
HBA
1
HBD
79.0
PSA (Ų)
0.65
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 C18H18ClFN4O2S
MW 408.89
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.54

Activity Summary

IC50 8 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.4 8.4 4.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.07 7.07 85.0 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.62 6.62 242.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 5.5 5.5 3190.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 4.0 nM 8.4 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Tyrosine-protein kinase JAK1 IC50 = 4.0 nM 8.4 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK2 IC50 = 85.0 nM 7.07 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Tyrosine-protein kinase JAK2 IC50 = 85.0 nM 7.07 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 242.0 nM 6.62 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 242.0 nM 6.62 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK3 IC50 = 3190.0 nM 5.5 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Tyrosine-protein kinase JAK3 IC50 = 3190.0 nM 5.5 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -

Data from ChEMBL 36 via Core Engine