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Compound Detail

CHEMBL3335692

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CC(C)CS(=O)(=O)N1C[C@@H](C)C[C@H](Nc2ncccc2-c2cnc3[nH]ccc3n2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3335692
Phase Preclinical
Structure Type MOL
InChI Key AEYKDHHKLLLVCG-HOTGVXAUSA-N
5
Targets
9
Activities
3
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

428.6
MW (Da)
3.13
ALogP
6
HBA
2
HBD
103.9
PSA (Ų)
0.63
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 C21H28N6O2S
MW 428.56
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.17

Activity Summary

IC50 5 meas. best 10.15
EC50 3 meas. best 6.68
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 10.15 8.72 0.1 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.3 8.3 5.0 1
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.15 7.15 71.0 1
JAK3/JAK1
CHEMBL3038491
 EC50 6.68 6.68 209.0 1
Tyrosine-protein kinase JAK2
CHEMBL2971
 EC50 5.57 5.57 2665.0 1
JAK2/JAK1
CHEMBL3038492
 EC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 0.07 nM 10.15 Inhibition Assay: The kinase activity of all three JAK kinases is measured using... -
Tyrosine-protein kinase JAK3 IC50 = 5.0 nM 8.3 Inhibition of JAK3 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEY... 25262541
Tyrosine-protein kinase JAK2 IC50 = 51.0 nM 7.29 Inhibition of JAK2 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEY... 25262541
Tyrosine-protein kinase JAK1 IC50 = 71.0 nM 7.15 Inhibition of JAK1 (unknown origin)-mediated phosphorylation of Biotin-KAIETDKEY... 25262541
JAK3/JAK1 EC50 = 209.0 nM 6.68 Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of I... 25262541
Tyrosine-protein kinase JAK2 EC50 = 2665.0 nM 5.57 Inhibition of JAK2 in human PBMC expressing CD14 assessed as inhibition of GM-CS... 25262541
JAK2/JAK1 EC50 = 4000.0 nM 5.4 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