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Compound Detail

CHEMBL5405043

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CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2ccc(C#N)nc2)[C@H](C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5405043
Phase Preclinical
Structure Type MOL
InChI Key ZUDFOFBHPJHVPB-GDBMZVCRSA-N
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

403.5
MW (Da)
2.65
ALogP
6
HBA
3
HBD
109.7
PSA (Ų)
0.60
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N7O
MW 403.49
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.09

Activity Summary

IC50 5 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase JAK1
CHEMBL2835
 IC50 9.1 8.175 0.8 2
Tyrosine-protein kinase JAK2
CHEMBL2971
 IC50 7.57 7.57 27.1 1
Tyrosine-protein kinase JAK3
CHEMBL2148
 IC50 7.39 7.39 40.5 1
Non-receptor tyrosine-protein kinase TYK2
CHEMBL3553
 IC50 7.13 7.13 74.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase JAK1 IC50 = 0.799 nM 9.1 Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate inc... 38031930
Tyrosine-protein kinase JAK2 IC50 = 27.1 nM 7.57 Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate inc... 38031930
Tyrosine-protein kinase JAK3 IC50 = 40.5 nM 7.39 Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate inc... 38031930
Tyrosine-protein kinase JAK1 IC50 = 56.1 nM 7.25 Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate inc... 38031930
Non-receptor tyrosine-protein kinase TYK2 IC50 = 74.9 nM 7.13 Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate inc... 38031930

Literature References

PubMed DOI Target Context # Activities
38031930 10.1021/acs.jmedchem.3c01712 Unchecked 6
38031930 10.1021/acs.jmedchem.3c01712 BaF3 4
38031930 10.1021/acs.jmedchem.3c01712 Tyrosine-protein kinase JAK1 2
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 JAK2 1

Data from ChEMBL 36 via Core Engine