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Compound Detail

CHEMBL4066404

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CCCCN(C)S(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4066404
Phase Preclinical
Structure Type MOL
InChI Key WGAJDNFRQOWUQD-OKILXGFUSA-N
5
Targets
7
Activities
1
Assay Types
1
PK Parameters
8
Publications
0
Known Names

Molecular Properties

365.5
MW (Da)
2.23
ALogP
5
HBA
1
HBD
82.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H27N5O2S
MW 365.50
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.01

Activity Summary

IC50 7 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.77 7.745 17.0 2
JAK1/TYK2
CHEMBL3301391
 IC50 6.19 6.19 645.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.05 6.05 886.0 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 5.66 5.66 2203.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 5.0 5.0 10000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 117.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 17.0 nM 7.77 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK1 IC50 = 19.0 nM 7.72 Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in p... 29298069
JAK1/TYK2 IC50 = 645.0 nM 6.19 Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha i... 29298069
Tyrosine-protein kinase JAK2 IC50 = 888.0 nM 6.05 Inhibition of recombinant human JAK2 using FITC-KGGEEEEYFELVKK as substrate in p... 29298069
Tyrosine-protein kinase JAK2 IC50 = 886.0 nM 6.05 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 2203.0 nM 5.66 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -
Tyrosine-protein kinase JAK3 IC50 = 10000.0 nM 5.0 Caliper Enzyme Assay: Test article and assay controls were added to a 384-well p... -

Literature References

PubMed DOI Target Context # Activities
29298069 10.1021/acs.jmedchem.7b01598 Tyrosine-protein kinase JAK2 2
29298069 10.1021/acs.jmedchem.7b01598 Tyrosine-protein kinase JAK1 1
29298069 10.1021/acs.jmedchem.7b01598 Unchecked 1
29298069 10.1021/acs.jmedchem.7b01598 JAK1/TYK2 1
29298069 10.1021/acs.jmedchem.7b01598 Liver 1
29298069 10.1021/acs.jmedchem.7b01598 No relevant target 1
29298069 10.1021/acs.jmedchem.7b01598 Tyrosine-protein kinase JAK3 1
29298069 10.1021/acs.jmedchem.7b01598 Non-receptor tyrosine-protein kinase TYK2 1

Data from ChEMBL 36 via Core Engine