Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4742766

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(OC)c2)C[C@H]1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4742766
Phase Preclinical
Structure Type MOL
InChI Key QYCQCEJRCQDCKL-RTBURBONSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

411.5
MW (Da)
2.96
ALogP
5
HBA
3
HBD
82.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26FN5O2
MW 411.48
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.19

Activity Summary

IC50 8 meas. best 8.11

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 8.11 8.0 7.9 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 6.69 6.595 203.3 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 6.51 6.505 305.2 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 6.31 6.235 493.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 7.86 nM 8.11 Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate inc... 33428419
Tyrosine-protein kinase JAK1 IC50 = 12.9 nM 7.89 Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate inc... 38031930
Tyrosine-protein kinase JAK2 IC50 = 203.34 nM 6.69 Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate inc... 38031930
Tyrosine-protein kinase JAK3 IC50 = 305.2 nM 6.51 Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate inc... 38031930
Tyrosine-protein kinase JAK2 IC50 = 319.0 nM 6.5 Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate inc... 33428419
Tyrosine-protein kinase JAK3 IC50 = 314.0 nM 6.5 Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate inc... 33428419
Non-receptor tyrosine-protein kinase TYK2 IC50 = 493.2 nM 6.31 Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate inc... 38031930
Non-receptor tyrosine-protein kinase TYK2 IC50 = 696.0 nM 6.16 Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate inc... 33428419

Literature References

PubMed DOI Target Context # Activities
33428419 10.1021/acs.jmedchem.0c01026 Unchecked 3
38031930 10.1021/acs.jmedchem.3c01712 Unchecked 3
33428419 10.1021/acs.jmedchem.0c01026 Tyrosine-protein kinase JAK1 1
33428419 10.1021/acs.jmedchem.0c01026 Tyrosine-protein kinase JAK2 1
33428419 10.1021/acs.jmedchem.0c01026 Tyrosine-protein kinase JAK3 1
33428419 10.1021/acs.jmedchem.0c01026 Non-receptor tyrosine-protein kinase TYK2 1
38031930 10.1021/acs.jmedchem.3c01712 Tyrosine-protein kinase JAK3 1
38031930 10.1021/acs.jmedchem.3c01712 Non-receptor tyrosine-protein kinase TYK2 1
38031930 10.1021/acs.jmedchem.3c01712 Tyrosine-protein kinase JAK1 1
38031930 10.1021/acs.jmedchem.3c01712 Tyrosine-protein kinase JAK2 1

Data from ChEMBL 36 via Core Engine