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Compound Detail

CHEMBL3335688

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

Basic Information

ChEMBL ID CHEMBL3335688
Phase Preclinical
Structure Type MOL
InChI Key VNDHJWSNDHLJRC-LBPRGKRZSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

372.4
MW (Da)
1.86
ALogP
6
HBA
2
HBD
103.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N6O2S
MW 372.45
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.57

Activity Summary

IC50 5 meas. best 10.51
Ki 1 meas. best 10.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 Ki 10.81 10.81 0.0 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 10.51 9.01 0.0 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 10.09 8.59 0.1 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 6.95 6.95 113.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 Ki = 0.01553 nM 10.81 Inhibition Assay: The kinase activity of all three JAK kinases is measured using... -
Tyrosine-protein kinase JAK3 IC50 = 0.03082 nM 10.51 Inhibition Assay: The kinase activity of all three JAK kinases is measured using... -
Tyrosine-protein kinase JAK2 IC50 = 0.0822 nM 10.09 Inhibition Assay: The kinase activity of all three JAK kinases is measured using... -
Tyrosine-protein kinase JAK3 IC50 = 31.0 nM 7.51 Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEY... 25262541
Tyrosine-protein kinase JAK2 IC50 = 82.0 nM 7.09 Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEY... 25262541
Tyrosine-protein kinase JAK1 IC50 = 113.0 nM 6.95 Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEY... 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