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Compound Detail

CHEMBL4278842

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COC(=O)Cn1c(=O)c2cc(OC)c(OC)cc2c2cnc3[nH]ccc3c21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4278842
Phase Preclinical
Structure Type MOL
InChI Key NHYWWXUVXKYANO-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

367.4
MW (Da)
2.22
ALogP
7
HBA
1
HBD
95.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17N3O5
MW 367.36
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -0.56

Activity Summary

IC50 9 meas. best 8.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.18 8.18 6.7 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.01 8.01 9.9 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.75 7.75 17.6 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.74 7.74 18.4 2
Unchecked
CHEMBL612545
 IC50 5.4 5.4 3970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 6.65 nM 8.18 Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK3 IC50 = 6.65 nM 8.18 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Tyrosine-protein kinase JAK1 IC50 = 9.89 nM 8.01 Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK1 IC50 = 9.88 nM 8.01 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Tyrosine-protein kinase JAK2 IC50 = 17.56 nM 7.75 Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK2 IC50 = 17.6 nM 7.75 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 18.42 nM 7.74 Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Non-receptor tyrosine-protein kinase TYK2 IC50 = 18.4 nM 7.74 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Unchecked IC50 = 3970.0 nM 5.4 Inhibition of cell proliferation of IL2-activated and CD3 and CD28 antibody-stim... 30460842

Literature References

PubMed DOI Target Context # Activities
30460842 10.1021/acs.jmedchem.8b00510 Tyrosine-protein kinase JAK3 2
30460842 10.1021/acs.jmedchem.8b00510 Non-receptor tyrosine-protein kinase TYK2 1
30460842 10.1021/acs.jmedchem.8b00510 Tyrosine-protein kinase JAK2 1
30460842 10.1021/acs.jmedchem.8b00510 Tyrosine-protein kinase JAK1 1
30460842 10.1021/acs.jmedchem.8b00510 Unchecked 1

Data from ChEMBL 36 via Core Engine