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Compound Detail

CHEMBL5982497

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CCOc1nn(C)cc1Nc1ncc(F)c(-c2c[nH]c3c(NC(=O)[C@@H](C)N4CCN(C)CC4)cccc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5982497
Phase Preclinical
Structure Type MOL
InChI Key HYIDYFLOPVNQFJ-MRXNPFEDSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

521.6
MW (Da)
3.21
ALogP
9
HBA
3
HBD
116.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32FN9O2
MW 521.60
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.65

Activity Summary

IC50 8 meas. best 7.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.26 7.26 55.0 4
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 4.59 4.59 25500.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 55.0 nM 7.26 JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ... -
Tyrosine-protein kinase JAK1 IC50 = 55.0 nM 7.26 Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb... -
Tyrosine-protein kinase JAK1 IC50 = 55.0 nM 7.26 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Tyrosine-protein kinase JAK1 IC50 = 55.0 nM 7.26 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Tyrosine-protein kinase JAK2 IC50 = 25500.0 nM 4.59 JAK Enzymatic Assay: Enzyme inhibition studies were performed using recombinant ... -
Tyrosine-protein kinase JAK2 IC50 = 25500.0 nM 4.59 Enzyme Inhibition Studies: Enzyme inhibition studies were performed using recomb... -
Tyrosine-protein kinase JAK2 IC50 = 25500.0 nM 4.59 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -
Tyrosine-protein kinase JAK2 IC50 = 25500.0 nM 4.59 Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombin... -

Data from ChEMBL 36 via Core Engine