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Compound Detail

CHEMBL3335689

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CC(C)CS(=O)(=O)N1CCC[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3335689
Phase Preclinical
Structure Type MOL
InChI Key WFOJKBCSVXKTOA-HNNXBMFYSA-N
5
Targets
9
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

414.5
MW (Da)
2.88
ALogP
6
HBA
2
HBD
103.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26N6O2S
MW 414.54
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.39

Activity Summary

IC50 5 meas. best 10.69
EC50 3 meas. best 6.28
Ki 1 meas. best 10.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 Ki 10.98 10.98 0.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 10.69 9.195 0.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 9.97 8.47 0.1 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 6.99 6.99 103.0 1
JAK3/JAK1
CHEMBL3038491
 EC50 6.28 6.28 530.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 EC50 5.4 5.4 3990.0 1
JAK2/JAK1
CHEMBL3038492
 EC50 5.16 5.16 6945.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 Ki = 0.01046 nM 10.98 Inhibition Assay: The kinase activity of all three JAK kinases is measured using... -
Tyrosine-protein kinase JAK3 IC50 = 0.02038 nM 10.69 Inhibition Assay: The kinase activity of all three JAK kinases is measured using... -
Tyrosine-protein kinase JAK2 IC50 = 0.1079 nM 9.97 Inhibition Assay: The kinase activity of all three JAK kinases is measured using... -
Tyrosine-protein kinase JAK3 IC50 = 20.0 nM 7.7 Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEY... 25262541
Tyrosine-protein kinase JAK1 IC50 = 103.0 nM 6.99 Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEY... 25262541
Tyrosine-protein kinase JAK2 IC50 = 108.0 nM 6.97 Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEY... 25262541
JAK3/JAK1 EC50 = 530.0 nM 6.28 Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of I... 25262541
Tyrosine-protein kinase JAK2 EC50 = 3990.0 nM 5.4 Inhibition of JAK2 in human PBMC expressing CD14 assessed as inhibition of GM-CS... 25262541
JAK2/JAK1 EC50 = 6945.0 nM 5.16 Inhibition of JAK2/JAK1 in human PBMC expressing CD14 assessed as inhibition of ... 25262541

Literature References

PubMed DOI Target Context # Activities
25262541 10.1016/j.bmcl.2014.09.031 Tyrosine-protein kinase JAK2 2
25262541 10.1016/j.bmcl.2014.09.031 Tyrosine-protein kinase JAK3 1
25262541 10.1016/j.bmcl.2014.09.031 Tyrosine-protein kinase JAK1 1
25262541 10.1016/j.bmcl.2014.09.031 JAK3/JAK1 1
25262541 10.1016/j.bmcl.2014.09.031 JAK2/JAK1 1

Data from ChEMBL 36 via Core Engine