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Compound Detail

CHEMBL5398372

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CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(C(F)(F)F)cc2)[C@H](C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5398372
Phase Preclinical
Structure Type MOL
InChI Key LLXUFTFQOVBHRV-RHSMWYFYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

445.5
MW (Da)
4.41
ALogP
4
HBA
3
HBD
73.0
PSA (Ų)
0.54
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H26F3N5O
MW 445.49
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.10

Activity Summary

IC50 8 meas. best 9.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 9.25 8.1 0.6 2
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 8.44 7.23 3.6 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 8.13 7.095 7.4 2
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.39 6.745 40.3 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 0.563 nM 9.25 Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate inc... 38031930
Tyrosine-protein kinase JAK3 IC50 = 3.63 nM 8.44 Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate inc... 38031930
Tyrosine-protein kinase JAK2 IC50 = 7.39 nM 8.13 Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate inc... 38031930
Non-receptor tyrosine-protein kinase TYK2 IC50 = 40.3 nM 7.39 Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate inc... 38031930
Tyrosine-protein kinase JAK1 IC50 = 112.4 nM 6.95 Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate inc... 38031930
Non-receptor tyrosine-protein kinase TYK2 IC50 = 788.6 nM 6.1 Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate inc... 38031930
Tyrosine-protein kinase JAK2 IC50 = 865.5 nM 6.06 Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate inc... 38031930
Tyrosine-protein kinase JAK3 IC50 = 957.4 nM 6.02 Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate inc... 38031930

Literature References

PubMed DOI Target Context # Activities
38031930 10.1021/acs.jmedchem.3c01712 Unchecked 9
38031930 10.1021/acs.jmedchem.3c01712 BaF3 4
38031930 10.1021/acs.jmedchem.3c01712 Tyrosine-protein kinase JAK3 2
38031930 10.1021/acs.jmedchem.3c01712 Non-receptor tyrosine-protein kinase TYK2 2
38031930 10.1021/acs.jmedchem.3c01712 Tyrosine-protein kinase JAK1 2
38031930 10.1021/acs.jmedchem.3c01712 Tyrosine-protein kinase JAK2 2

Data from ChEMBL 36 via Core Engine