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Compound Detail

CHEMBL4291298

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COc1cc2c(=O)n(C3CCNCC3)c3c4cc[nH]c4ncc3c2cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4291298
Phase Preclinical
Structure Type MOL
InChI Key USKNKBXRDISSHA-UHFFFAOYSA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
2.97
ALogP
6
HBA
2
HBD
81.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N4O3
MW 378.43
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.27

Activity Summary

IC50 9 meas. best 7.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 7.94 7.94 11.5 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.83 7.83 14.7 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.74 7.74 18.3 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.49 7.49 32.4 2
Unchecked
CHEMBL612545
 IC50 5.84 5.84 1450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 11.48 nM 7.94 Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK1 IC50 = 11.5 nM 7.94 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Tyrosine-protein kinase JAK2 IC50 = 14.7 nM 7.83 Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK2 IC50 = 14.7 nM 7.83 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Tyrosine-protein kinase JAK3 IC50 = 18.31 nM 7.74 Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Tyrosine-protein kinase JAK3 IC50 = 18.3 nM 7.74 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Non-receptor tyrosine-protein kinase TYK2 IC50 = 32.39 nM 7.49 Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-A... 30460842
Non-receptor tyrosine-protein kinase TYK2 IC50 = 32.4 nM 7.49 JAK Inhibition Activity Assays: Reagents used in JAK inhibition assay: Base Reac... -
Unchecked IC50 = 1450.0 nM 5.84 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
30460842 10.1021/acs.jmedchem.8b00510 DNA topoisomerase 1 1

Data from ChEMBL 36 via Core Engine