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Compound Detail

CHEMBL3665180

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CC(C)CS(=O)(=O)N1CCC[C@H](Nc2nc(N)ncc2-c2cnc3[nH]ccc3n2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3665180
Phase Preclinical
Structure Type MOL
InChI Key OKNGBMISBWKGAC-ZDUSSCGKSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
1.86
ALogP
8
HBA
3
HBD
142.8
PSA (Ų)
0.54
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 C19H26N8O2S
MW 430.54
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.23

Activity Summary

IC50 2 meas. best 10.71
Ki 1 meas.

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 10.71 10.71 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK2 IC50 = 0.0196 nM 10.71 Inhibition Assay: The kinase activity of all three JAK kinases is measured using... -

Data from ChEMBL 36 via Core Engine