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Compound Detail

CHEMBL4285332

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COc1cc2c(=O)n(CC(=O)OC(C)(C)C)c3c4cc[nH]c4ncc3c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4285332
Phase Preclinical
Structure Type MOL
InChI Key VVRSLTJSLHFPRE-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

409.4
MW (Da)
3.39
ALogP
7
HBA
1
HBD
95.4
PSA (Ų)
0.41
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 C22H23N3O5
MW 409.44
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -0.57

Activity Summary

IC50 7 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.0 8.0 9.9 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.85 7.85 14.1 2
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 6.99 6.99 103.0 2
Unchecked
CHEMBL612545
 IC50 5.35 5.35 4450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK3 IC50 = 9.94 nM 8.0 Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK3 IC50 = 9.94 nM 8.0 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Tyrosine-protein kinase JAK2 IC50 = 14.12 nM 7.85 Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK2 IC50 = 14.1 nM 7.85 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Tyrosine-protein kinase JAK1 IC50 = 103.15 nM 6.99 Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK1 IC50 = 103.0 nM 6.99 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Unchecked IC50 = 4450.0 nM 5.35 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