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Compound Detail

CHEMBL3655102

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CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)N2CC(C#N)C2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3655102
Phase Preclinical
Structure Type MOL
InChI Key ZEZRBOMDOZQURJ-TXEJJXNPSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

361.4
MW (Da)
0.21
ALogP
6
HBA
2
HBD
118.0
PSA (Ų)
0.79
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 C15H19N7O2S
MW 361.43
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.18

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 6.77 6.77 171.0 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.48 6.48 332.0 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 5.26 5.26 5500.0 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 = 171.0 nM 6.77 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Tyrosine-protein kinase JAK2 IC50 = 171.0 nM 6.77 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 332.0 nM 6.48 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 332.0 nM 6.48 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK3 IC50 = 5500.0 nM 5.26 Enzyme Assay: Test article and assay controls were added to a 384-well plate. Re... -
Tyrosine-protein kinase JAK3 IC50 = 5500.0 nM 5.26 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -

Data from ChEMBL 36 via Core Engine