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Compound Detail

CHEMBL6034383

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Cc1cnc(Nc2cn(C)nc2C)nc1-c1c[nH]c2c(NC(=O)[C@H](C)N3CCN(C)CC3)cccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6034383
Phase Preclinical
Structure Type MOL
InChI Key KROOCQTURJKSTB-SFHVURJKSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

487.6
MW (Da)
3.29
ALogP
8
HBA
3
HBD
107.0
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H33N9O
MW 487.61
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.51

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 6.97 106.0 4
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 4.68 4.68 21100.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 106.0 nM 6.97 JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ... -
Tyrosine-protein kinase JAK1 IC50 = 106.0 nM 6.97 Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb... -
Tyrosine-protein kinase JAK1 IC50 = 106.0 nM 6.97 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Tyrosine-protein kinase JAK1 IC50 = 106.0 nM 6.97 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Tyrosine-protein kinase JAK2 IC50 = 21100.0 nM 4.68 JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ... -
Tyrosine-protein kinase JAK2 IC50 = 21100.0 nM 4.68 Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb... -
Tyrosine-protein kinase JAK2 IC50 = 21100.0 nM 4.68 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Tyrosine-protein kinase JAK2 IC50 = 21100.0 nM 4.68 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -

Data from ChEMBL 36 via Core Engine