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Compound Detail

CHEMBL5838152

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COCCN1CCN([C@H](C)C(=O)Nc2cccc3c(-c4nc(Nc5cn(C)nc5OC)ncc4C)c[nH]c23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5838152
Phase Preclinical
Structure Type MOL
InChI Key RACGDCARZDAFEO-LJQANCHMSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

547.7
MW (Da)
3.01
ALogP
10
HBA
3
HBD
125.5
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H37N9O3
MW 547.66
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.61

Activity Summary

IC50 8 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 6.97 6.97 107.0 4
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 4.74 4.74 18100.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 107.0 nM 6.97 JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ... -
Tyrosine-protein kinase JAK1 IC50 = 107.0 nM 6.97 Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb... -
Tyrosine-protein kinase JAK1 IC50 = 107.0 nM 6.97 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Tyrosine-protein kinase JAK1 IC50 = 107.0 nM 6.97 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Tyrosine-protein kinase JAK2 IC50 = 18100.0 nM 4.74 JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ... -
Tyrosine-protein kinase JAK2 IC50 = 18100.0 nM 4.74 Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb... -
Tyrosine-protein kinase JAK2 IC50 = 18100.0 nM 4.74 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Tyrosine-protein kinase JAK2 IC50 = 18100.0 nM 4.74 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -

Data from ChEMBL 36 via Core Engine